Sign In Join Free

Products Information

Cryptochlorogenic acid
Cryptochlorogenic acid ID: API-42777
CAS:905-99-7
Supplier:APIchem

Get a quote


SMILES:O(C1[C@H](O)CC(O)(C[C@H]1O)C(=O)O)C(=O)/C=C/c1cc(O)c(O)cc1	ChemMol.com
FORMULA: C16H18O9
MASS: 354.3087
EXACT MASS: 354.0950822
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.8982     0.0000 
   O   3    2.0000     3.6327     0.0000 
   O   4    2.0000     3.1196     3.4641     0.0000 
   O   5    4.1468     2.0000     2.8754     4.3197     0.0000 
   O   6    4.7320     1.0000     4.1144     4.1143     1.7320     0.0000 
   O   7    1.7320     4.0576     3.6055     1.0000     5.0390     5.0390 
   O   8    6.0828     9.3484     7.9373     6.2450    10.1611    10.3301 
   O   9    6.2450     9.9426     7.8102     7.0000    10.3819    10.8709 
   C  10    3.0000     1.0000     2.6458     2.6457     1.7320     1.7320 
   C  11    1.0000     2.9093     1.7321     1.7320     3.2348     3.7320 
   C  12    2.6458     1.9319     1.7320     3.0000     1.5059     2.3941 
   C  13    2.6457     1.4142     3.0000     1.7320     2.7320     2.3941 
   C  14    1.7321     2.7321     1.0000     2.6458     2.4494     3.3460 
   C  15    1.7320     2.3941     2.6458     1.0000     3.3460     3.3460 
   C  16    3.8982     1.0000     3.1196     3.6326     1.0000     1.0000 
   C  17    1.0000     4.3813     3.0000     1.7320     4.9659     5.3032 
   C  18    1.7320     5.3785     3.6056     2.6457     5.8645     6.2919 
   C  19    2.6457     5.9940     4.5826     3.0000     6.6974     6.9512 
   C  20    3.4641     6.9757     5.2915     4.0000     7.5887     7.9236 
   C  21    4.3589     7.6590     6.2450     4.5826     8.4292     8.6322 
   C  22    3.6055     7.3751     5.1962     4.5826     7.7367     8.2774 
   C  23    5.1961     8.6251     7.0000     5.5678     9.3158     9.5906 
   C  24    4.5826     8.3740     6.0828     5.5678     8.6941     9.2725 
   C  25    5.2915     8.9512     6.9282     6.0000     9.4367     9.8849 
   H  26    0.8743     3.3410     1.2347     2.2901     3.3188     4.0775 
   H  27    2.8113     2.4655     1.4155     3.4977     1.4739     2.7667 
   H  28    3.2657     1.7618     2.1829     3.4977     0.8898     1.9705 
   H  29    3.2657     0.9735     3.4977     2.1829     2.6944     1.9704 
   H  30    2.8113     1.7679     3.4977     1.4155     3.3214     2.7667 
   H  31    1.2347     3.2837     0.8743     2.6009     3.0525     3.9482 
   H  32    1.2346     3.0083     2.6009     0.8743     3.8097     3.9481 
   H  33    4.0250     0.6200     4.0433     2.9306     2.6200     1.4158 
   H  34    2.6200     3.7684     0.6200     4.0130     2.6692     4.1059 
   H  35    2.6200     3.1085     4.0131     0.6201     4.5540     4.1059 
   H  36    4.7604     2.3716     3.4038     4.9118     0.6200     1.8397 
   H  37    1.8397     5.6786     3.4849     3.1408     5.9634     6.5503 
   H  38    2.8292     5.8308     4.8213     2.7431     6.7138     6.8111 
   H  39    4.4726     7.5320     6.4222     4.4187     8.4422     8.5198 
   H  40    3.2069     7.0581     4.6695     4.4187     7.2892     7.9288 
   H  41    4.8212     8.6777     6.1648     5.9770     8.8667     9.5477 
   H  42    6.1647     9.2446     8.0774     6.1257    10.1718    10.2363 
   H  43    6.4222    10.1997     7.8743     7.3297    10.5268    11.1065 

              O   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.2915     0.0000 
   O   9    6.0000     2.0000     0.0000 
   C  10    3.4641     8.7178     9.1651     0.0000 
   C  11    2.0000     6.9282     7.2111     2.0000     0.0000 
   C  12    3.6056     8.6603     8.8882     1.0001     1.7321     0.0000 
   C  13    2.6457     7.9373     8.5440     1.0000     1.7320     1.7321 
   C  14    3.0000     7.8103     7.9373     1.7321     1.0001     1.0000 
   C  15    1.7320     7.0000     7.5498     1.7320     1.0000     2.0000 
   C  16    4.4641     9.7119    10.1153     1.0000     2.9093     1.4142 
   C  17    1.0000     5.1962     5.5678     3.6055     1.7320     3.4641 
   C  18    1.7320     4.3589     4.5826     4.5826     2.6457     4.3589 
   C  19    2.0000     3.4641     4.0000     5.2915     3.4641     5.1962 
   C  20    3.0000     2.6458     3.0000     6.2450     4.3589     6.0828 
   C  21    3.6055     1.7321     2.6457     7.0000     5.1961     6.9282 
   C  22    3.6055     3.0000     2.6457     6.5574     4.5826     6.2450 
   C  23    4.5826     1.0001     1.7320     7.9372     6.0827     7.8102 
   C  24    4.5826     2.6458     1.7320     7.5498     5.5678     7.2111 
   C  25    5.0000     1.7321     1.0000     8.1853     6.2450     7.9373 
   H  26    2.3716     6.9559     7.0643     2.3716     0.6201     1.8397 
   H  27    4.0023     8.8914     8.9848     1.5968     2.0295     0.6199 
   H  28    4.1712     9.2715     9.5074     1.0813     2.3451     0.6200 
   H  29    3.1512     8.4274     9.1061     1.0812     2.3451     2.0295 
   H  30    2.4059     7.6548     8.3962     1.5968     2.0295     2.3452 
   H  31    2.7431     7.3024     7.3542     2.2901     0.8744     1.6200 
   H  32    1.2346     6.4284     6.9343     2.2901     0.8743     2.3716 
   H  33    3.9141     9.1706     9.8850     1.4158     3.0771     2.4105 
   H  34    4.2100     8.5255     8.3333     2.8292     2.2901     1.8396 
   H  35    1.4158     6.4222     7.3297     2.8292     2.2901     3.3533 
   H  36    5.6508    10.7810    10.9894     2.2900     3.8543     2.1241 
   H  37    2.2901     4.4727     4.4187     4.8212     2.8292     4.4726 
   H  38    1.7733     3.5191     4.3433     5.2100     3.5192     5.2331 
   H  39    3.4849     1.8397     3.1408     6.9386     5.2330     6.9559 
   H  40    3.4849     3.6201     3.1408     6.1987     4.2029     5.8142 
   H  41    5.0104     3.1409     1.8397     7.8169     5.8193     7.4070 
   H  42    5.2100     0.6200     2.6200     8.6686     6.9559     8.6824 
   H  43    6.3328     2.6200     0.6200     9.3864     7.4070     9.0479 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    1.9318     2.3942     2.7320     0.0000 
   C  17    3.0000     2.6458     2.0000     4.5747     0.0000 
   C  18    4.0000     3.4641     3.0000     5.5371     1.0000     0.0000 
   C  19    4.5826     4.3589     3.6055     6.2763     1.7320     1.0000 
   C  20    5.5678     5.1962     4.5826     7.2197     2.6457     1.7320 
   C  21    6.2450     6.0828     5.2915     7.9910     3.4641     2.6457 
   C  22    6.0000     5.2915     5.0000     7.4916     3.0000     2.0000 
   C  23    7.2111     6.9282     6.2450     8.9212     4.3589     3.4641 
   C  24    7.0000     6.2450     6.0000     8.4768     4.0000     3.0000 
   C  25    7.5498     7.0000     6.5574     9.1426     4.5826     3.6055 
   H  26    2.2901     0.8743     1.6200     3.1762     1.8397     2.6009 
   H  27    2.3451     1.0812     2.5068     1.7679     3.7220     4.5429 
   H  28    2.0295     1.5967     2.5068     0.9736     4.0761     4.9779 
   H  29    0.6200     2.5068     1.5967     1.7618     3.5889     4.5875 
   H  30    0.6200     2.5069     1.0812     2.4655     2.9561     3.9399 
   H  31    2.3716     0.6200     1.8397     3.0084     2.2146     2.9436 
   H  32    1.6200     1.8397     0.6200     3.2836     1.3800     2.3800 
   H  33    1.3894     3.0891     2.3796     1.6200     4.3734     5.3720 
   H  34    3.3533     1.4157     3.1408     3.1085     3.6200     4.2100 
   H  35    1.8397     3.1409     1.4158     3.7684     2.2901     3.1408 
   H  36    3.2836     3.0525     3.9481     1.4158     5.5856     6.4811 
   H  37    4.3433     3.5191     3.3533     5.7362     1.4158     0.6201 
   H  38    4.4187     4.4727     3.4849     6.2078     1.8397     1.4158 
   H  39    6.1257     6.1648     5.2100     7.9373     3.5192     2.8292 
   H  40    5.7153     4.8399     4.7206     7.1045     2.7431     1.7733 
   H  41    7.3297     6.4222     6.3328     8.7155     4.3433     3.3533 
   H  42    7.8437     7.8743     6.9386     9.6677     5.2330     4.4726 
   H  43    8.8161     8.0774     7.8169    10.3162     5.8193     4.8212 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    1.7320     1.0000     1.7320     0.0000 
   C  23    2.6457     1.7320     1.0000     2.0000     0.0000 
   C  24    2.6457     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  25    3.0000     2.0000     1.7320     1.7320     1.0000     1.0000 
   H  26    3.5192     4.3318     5.2330     4.4187     6.0634     5.3763 
   H  27    5.4394     6.2747     7.1639     6.3409     8.0066     7.2795 
   H  28    5.8077     6.7003     7.5395     6.8637     8.4267     7.8279 
   H  29    5.1245     6.1177     6.7558     6.5860     7.7334     7.5856 
   H  30    4.3997     5.3983     5.9981     5.9239     6.9829     6.9193 
   H  31    3.8787     4.6695     5.5843     4.7100     6.3988     5.6520 
   H  32    3.0074     3.9755     4.7100     4.3800     5.6519     5.3800 
   H  33    5.8978     6.8932     7.5128     7.3704     8.4956     8.3699 
   H  34    5.1927     5.8808     6.8428     5.7415     7.5792     6.6018 
   H  35    3.3533     4.3433     4.8212     5.0104     5.8193     5.9770 
   H  36    7.3173     8.2066     9.0491     8.3437     9.9344     9.2964 
   H  37    1.4158     1.8397     2.8292     1.7733     3.5192     2.7431 
   H  38    0.6201     1.4158     1.8397     2.2901     2.8292     3.1408 
   H  39    1.8397     1.4158     0.6201     2.2901     1.4158     2.6200 
   H  40    1.8397     1.4158     2.2901     0.6201     2.6200     1.4158 
   H  41    3.1408     2.2901     2.6200     1.4158     2.2901     0.6201 
   H  42    3.5192     2.8292     1.8397     3.3533     1.4158     3.1408 
   H  43    4.3433     3.3533     3.1407     2.8292     2.2900     1.8397 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    6.1257     0.0000 
   H  27    8.0586     1.9444     0.0000 
   H  28    8.5572     2.4530     0.7971     0.0000 
   H  29    8.1090     2.8867     2.6462     2.1561     0.0000 
   H  30    7.3967     2.6367     2.9532     2.6463     0.7971     0.0000 
   H  31    6.4284     0.3800     1.6309     2.2128     2.9379     2.7884 
   H  32    5.9434     1.4158     2.7883     2.9379     2.2128     1.6309 
   H  33    8.8871     3.5823     2.9857     2.3335     0.7845     1.5162 
   H  34    7.4716     1.8396     1.3414     2.1355     3.7874     3.8988 
   H  35    6.3328     2.8737     3.8988     3.7875     2.1356     1.3414 
   H  36   10.0479     3.9251     2.0381     1.5096     3.1755     3.8528 
   H  37    3.4849     2.6457     4.5738     5.0909     4.9496     4.3562 
   H  38    3.3533     3.6794     5.5403     5.8293     4.9190     4.1585 
   H  39    2.2901     5.3421     7.2408     7.5562     6.6013     5.8234 
   H  40    2.2901     3.9755     5.8670     6.4285     6.3172     5.6990 
   H  41    1.4158     5.5678     7.4252     8.0170     7.9281     7.2932 
   H  42    2.2901     7.0383     8.9534     9.2850     8.3040     7.5187 
   H  43    1.4158     7.2111     9.1032     9.6638     9.3933     8.7069 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.7321     0.0000 
   H  33    3.5862     2.9968     0.0000 
   H  34    1.4673     3.1644     4.2448     0.0000 
   H  35    3.1645     1.4674     2.8024     4.5380     0.0000 
   H  36    3.6472     4.4240     2.9788     3.1268     5.1190     0.0000 
   H  37    2.9435     2.7431     5.7309     4.0600     3.6740     6.5708 
   H  38    4.0539     2.9280     5.6736     5.4400     3.0000     7.3322 
   H  39    5.7073     4.6597     7.3381     7.0323     4.5826     9.0612 
   H  40    4.2418     4.1053     7.1002     5.1961     4.9004     7.8884 
   H  41    5.8142     5.7153     8.7120     6.6486     6.4201     9.4580 
   H  42    7.3969     6.3916     9.0280     8.6783     6.2450    10.7911 
   H  43    7.4796     7.1975    10.1763     8.3704     7.6953    11.1264 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.9437     0.0000 
   H  39    3.1270     1.7320     0.0000 
   H  40    1.3800     2.4523     2.8060     0.0000 
   H  41    3.0000     3.6740     3.2401     1.6200     0.0000 
   H  42    4.6667     3.4641     1.7320     3.9666     3.6740     0.0000 
   H  43    4.5826     4.7432     3.6739     3.2380     1.7321     3.2400 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   O   1   -0.4530383745
   O   2   -0.3772284893
   O   3   -0.3879333023
   O   4   -0.3879333023
   O   5   -0.4786210728
   O   6   -0.2477552684
   O   7   -0.2456122141
   O   8   -0.5032784089
   O   9   -0.5032901513
   C  10    0.1667329539
   C  11    0.1548866023
   C  12    0.0162298919
   C  13    0.0162298919
   C  14    0.0976785732
   C  15    0.0976785732
   C  16    0.3369428460
   C  17    0.3323704417
   C  18    0.0230643367
   C  19   -0.0477261131
   C  20   -0.0211346052
   C  21   -0.0093765442
   C  22   -0.0509095350
   C  23    0.1587770405
   C  24   -0.0159724386
   C  25    0.1582486720
   H  26    0.0786485517
   H  27    0.0324584109
   H  28    0.0324584109
   H  29    0.0324584109
   H  30    0.0324584109
   H  31    0.0632064182
   H  32    0.0632064182
   H  33    0.2108994547
   H  34    0.2099399157
   H  35    0.2099399157
   H  36    0.2951465179
   H  37    0.0688915002
   H  38    0.0625627287
   H  39    0.0661070720
   H  40    0.0624594832
   H  41    0.0655329008
   H  42    0.2922978446
   H  43    0.2922976317


BOND ANGLES
  11    1   17   C3   O3   C2    120.001
  10    2   33   C3   O3   HO    120.001
  14    3   34   C3   O3   HO    119.998
  15    4   35   C3   O3   HO    120.002
  16    5   36   C2   O3   HO    120.002
  23    8   42  Car   O3   HO    120.000
  25    9   43  Car   O3   HO    120.002
   2   10   12   O3   C3   C3    149.999
   2   10   13   O3   C3   C3     90.000
   2   10   16   O3   C3   C2     60.001
  12   10   13   C3   C3   C3    120.001
  12   10   16   C3   C3   C2     89.997
  13   10   16   C3   C3   C2    150.001
   1   11   14   O3   C3   C3    119.998
   1   11   15   O3   C3   C3    120.001
   1   11   26   O3   C3   HC     60.003
  14   11   15   C3   C3   C3    120.001
  14   11   26   C3   C3   HC     59.995
  15   11   26   C3   C3   HC    179.974
  10   12   14   C3   C3   C3    119.998
  10   12   27   C3   C3   HC    160.007
  10   12   28   C3   C3   HC     79.998
  14   12   27   C3   C3   HC     79.995
  14   12   28   C3   C3   HC    160.004
  27   12   28   HC   C3   HC     80.009
  10   13   15   C3   C3   C3    120.001
  10   13   29   C3   C3   HC     79.995
  10   13   30   C3   C3   HC    160.002
  15   13   29   C3   C3   HC    160.004
  15   13   30   C3   C3   HC     79.997
  29   13   30   HC   C3   HC     80.007
   3   14   11   O3   C3   C3    120.001
   3   14   12   O3   C3   C3    120.001
   3   14   31   O3   C3   HC     59.999
  11   14   12   C3   C3   C3    119.998
  11   14   31   C3   C3   HC     60.002
  12   14   31   C3   C3   HC    179.974
   4   15   11   O3   C3   C3    119.999
   4   15   13   O3   C3   C3    120.001
   4   15   32   O3   C3   HC     59.999
  11   15   13   C3   C3   C3    120.001
  11   15   32   C3   C3   HC     59.999
  13   15   32   C3   C3   HC    179.974
   5   16    6   O3   C2   O2    120.001
   5   16   10   O3   C2   C3    120.001
   6   16   10   O2   C2   C3    119.999
   1   17    7   O3   C2   O2    119.999
   1   17   18   O3   C2   C2    120.001
   7   17   18   O2   C2   C2    120.001
  17   18   19   C2   C2   C2    120.001
  17   18   37   C2   C2   HC    119.997
  19   18   37   C2   C2   HC    120.002
  18   19   20   C2   C2  Car    120.001
  18   19   38   C2   C2   HC    120.002
  20   19   38  Car   C2   HC    119.997
  19   20   21   C2  Car  Car    120.001
  19   20   22   C2  Car  Car    120.001
  21   20   22  Car  Car  Car    119.999
  20   21   23  Car  Car  Car    120.001
  20   21   39  Car  Car   HC    120.002
  23   21   39  Car  Car   HC    119.997
  20   22   24  Car  Car  Car    120.001
  20   22   40  Car  Car   HC    120.002
  24   22   40  Car  Car   HC    119.997
   8   23   21   O3  Car  Car    119.998
   8   23   25   O3  Car  Car    120.001
  21   23   25  Car  Car  Car    120.001
  22   24   25  Car  Car  Car    120.001
  22   24   41  Car  Car   HC    119.997
  25   24   41  Car  Car   HC    120.002
   9   25   23   O3  Car  Car    120.001
   9   25   24   O3  Car  Car    120.001
  23   25   24  Car  Car  Car    119.999


TORSION ANGLES
  17    1   11   14    179.974
  17    1   11   15      0.026
  17    1   11   26    179.974
  11    1   17    7      0.026
  11    1   17   18    179.974
  33    2   10   12    179.974
  33    2   10   13      0.026
  33    2   10   16    179.974
  11   14    3   34    179.974
  12   14    3   34      0.026
  31   14    3   34    179.974
  11   15    4   35    179.974
  13   15    4   35      0.026
  32   15    4   35    179.974
  36    5   16    6      0.026
  36    5   16   10    179.974
  42    8   23   21      0.026
  42    8   23   25    179.974
  43    9   25   23    179.974
  43    9   25   24      0.026
   2   10   12   14    179.974
   2   10   12   27      0.026
   2   10   12   28      0.026
  13   10   12   14      0.026
  13   10   12   27    179.974
  13   10   12   28    179.974
  16   10   12   14    179.974
  16   10   12   27      0.026
  16   10   12   28      0.026
   2   10   13   15    179.974
   2   10   13   29      0.026
   2   10   13   30      0.026
  12   10   13   15      0.026
  12   10   13   29    179.974
  12   10   13   30    179.974
  16   10   13   15    179.974
  16   10   13   29      0.026
  16   10   13   30      0.026
   2   10   16    5    179.974
   2   10   16    6      0.026
  12   10   16    5      0.026
  12   10   16    6    179.974
  13   10   16    5    179.974
  13   10   16    6      0.026
   1   11   14    3      0.026
   1   11   14   12    179.974
   1   11   14   31      0.026
  15   11   14    3    179.974
  15   11   14   12      0.026
  15   11   14   31    179.974
  26   11   14    3      0.026
  26   11   14   12    179.974
  26   11   14   31      0.026
   1   11   15    4      0.026
   1   11   15   13    179.974
   1   11   15   32      0.026
  14   11   15    4    179.974
  14   11   15   13      0.026
  14   11   15   32    179.974
  26   11   15    4    179.974
  26   11   15   13      0.026
  26   11   15   32    179.974
  10   12   14    3    179.974
  10   12   14   11      0.026
  10   12   14   31    180.000
  27   12   14    3      0.026
  27   12   14   11    179.974
  27   12   14   31    180.000
  28   12   14    3      0.026
  28   12   14   11    179.974
  28   12   14   31    180.000
  10   13   15    4    179.974
  10   13   15   11      0.026
  10   13   15   32    180.000
  29   13   15    4      0.026
  29   13   15   11    179.974
  29   13   15   32    180.000
  30   13   15    4      0.026
  30   13   15   11    179.974
  30   13   15   32    180.000
   1   17   18   19    179.974
   1   17   18   37      0.026
   7   17   18   19      0.026
   7   17   18   37    179.974
  17   18   19   20    179.974
  17   18   19   38      0.026
  37   18   19   20      0.026
  37   18   19   38    179.974
  18   19   20   21    179.974
  18   19   20   22      0.026
  38   19   20   21      0.026
  38   19   20   22    179.974
  19   20   21   23    179.974
  19   20   21   39      0.026
  22   20   21   23      0.026
  22   20   21   39    179.974
  19   20   22   24    179.974
  19   20   22   40      0.026
  21   20   22   24      0.026
  21   20   22   40    179.974
  20   21   23    8    179.974
  20   21   23   25      0.026
  39   21   23    8      0.026
  39   21   23   25    179.974
  20   22   24   25      0.026
  20   22   24   41    179.974
  40   22   24   25    179.974
  40   22   24   41      0.026
   8   23   25    9      0.026
   8   23   25   24    179.974
  21   23   25    9    179.974
  21   23   25   24      0.026
  22   24   25    9    179.974
  22   24   25   23      0.026
  41   24   25    9      0.026
  41   24   25   23    179.974


CHIRAL ATOMS
  41   24   25   23    179.974
  41   24   25   23    179.974
  41   24   25   23    179.974
  41   24   25   23    179.974