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Rosmarinic acid
Rosmarinic acid ID: API-40533
CAS:537-15-5
Supplier:APIchem

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SMILES:O([C@H](Cc1cc(O)c(O)cc1)C(=O)O)C(=O)/C=C/c1cc(O)c(O)cc1	ChemMol.com
FORMULA: C18H16O8
MASS: 360.3148
EXACT MASS: 360.0845175
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    5.1962     5.5677     0.0000 
   O   4    5.5678     5.1962     2.0000     0.0000 
   O   5    2.6457     1.7320     4.0000     3.4641     0.0000 
   O   6    1.7320     1.0000     6.2450     6.0828     2.6457     0.0000 
   O   7    6.0828     6.2450    11.2694    11.3578     7.9373     5.2915 
   O   8    6.2450     7.0000    11.3578    11.7898     8.5440     6.0000 
   C   9    1.7321     2.6458     3.4641     4.0000     2.0000     3.0000 
   C  10    1.0000     1.7320     4.3589     4.5826     1.7320     2.0000 
   C  11    2.6458     3.0000     2.6457     3.0000     1.7321     3.6056 
   C  12    3.4641     4.0000     1.7320     2.6457     2.6458     4.5826 
   C  13    3.0000     2.6457     3.0000     2.6458     1.0000     3.4641 
   C  14    1.7320     1.0000     4.5826     4.3589     1.0000     1.7320 
   C  15    4.3589     4.5826     1.0000     1.7320     3.0000     5.2915 
   C  16    4.0000     3.4641     2.6458     1.7321     1.7320     4.3589 
   C  17    4.5826     4.3589     1.7320     1.0000     2.6458     5.1962 
   C  18    1.0000     1.7320     6.0828     6.2450     3.0000     1.0000 
   C  19    3.4641     4.0000     8.6602     8.8882     5.5678     3.0000 
   C  20    1.7320     2.6457     6.9282     7.2111     4.0000     1.7320 
   C  21    2.6457     3.0000     7.8102     7.9373     4.5826     2.0000 
   C  22    4.3589     4.5826     9.5394     9.6437     6.2450     3.6055 
   C  23    3.6055     4.5826     8.7178     9.1652     6.0000     3.6055 
   C  24    5.1961     5.5678    10.3923    10.5830     7.2111     4.5826 
   C  25    4.5826     5.5678     9.6437    10.1489     7.0000     4.5826 
   C  26    5.2915     6.0000    10.4403    10.8167     7.5498     5.0000 
   H  27    1.4156     2.8113     3.8917     4.5875     2.5068     2.9561 
   H  28    2.1829     3.2656     3.1021     3.9399     2.5068     3.5888 
   H  29    0.8743     2.2901     4.3318     4.8212     2.2901     2.3716 
   H  30    3.5192     4.3433     1.8397     3.1407     3.1408     4.8212 
   H  31    2.7431     2.0699     3.6200     3.1408     0.3800     2.9435 
   H  32    4.3433     3.5191     3.1408     1.8397     1.8397     4.4726 
   H  33    1.8397     3.1408     6.9559     7.4070     4.3433     2.2901 
   H  34    2.8292     2.7431     7.8743     7.8438     4.4187     1.7733 
   H  35    4.4726     4.4187     9.5919     9.5669     6.1257     3.4849 
   H  36    3.2069     4.4187     8.2282     8.7718     5.7153     3.4849 
   H  37    4.8212     5.9770     9.7593    10.3790     7.3297     5.0104 
   H  38    2.6200     0.6201     5.8193     5.2331     1.8397     1.4158 
   H  39    5.2330     5.8193     0.6200     2.6199     4.3433     6.4221 
   H  40    5.8193     5.2330     2.6200     0.6201     3.5191     6.1648 
   H  41    6.1647     6.1257    11.3139    11.2927     7.8437     5.2100 
   H  42    6.4222     7.3297    11.4562    11.9885     8.8161     6.3328 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.0000     0.0000 
   C   9    7.8103     7.9373     0.0000 
   C  10    6.9282     7.2111     1.0001     0.0000 
   C  11    8.6603     8.8882     1.0000     1.7321     0.0000 
   C  12    9.5394     9.6437     1.7320     2.6458     1.0000     0.0000 
   C  13    8.7178     9.1651     1.7321     2.0000     1.0001     1.7321 
   C  14    7.0000     7.5498     1.7321     1.0000     2.0000     3.0000 
   C  15   10.3923    10.5830     2.6457     3.4641     1.7320     1.0000 
   C  16    9.6437    10.1489     2.6458     3.0000     1.7321     2.0000 
   C  17   10.4403    10.8167     3.0000     3.6056     2.0000     1.7320 
   C  18    5.1962     5.5678     2.6458     1.7320     3.4641     4.3589 
   C  19    2.6458     3.0000     5.1962     4.3589     6.0828     6.9282 
   C  20    4.3589     4.5826     3.4641     2.6457     4.3589     5.1962 
   C  21    3.4641     4.0000     4.3589     3.4641     5.1962     6.0828 
   C  22    1.7321     2.6457     6.0828     5.1961     6.9282     7.8102 
   C  23    3.0000     2.6457     5.2915     4.5826     6.2450     7.0000 
   C  24    1.0001     1.7320     6.9282     6.0827     7.8102     8.6602 
   C  25    2.6458     1.7320     6.2450     5.5678     7.2111     7.9373 
   C  26    1.7321     1.0000     7.0000     6.2450     7.9373     8.7178 
   H  27    7.4597     7.4664     0.6200     1.0813     1.5967     2.1829 
   H  28    8.2506     8.2566     0.6199     1.5968     1.0812     1.4155 
   H  29    6.9559     7.0643     0.8743     0.6201     1.8397     2.6008 
   H  30    9.5919     9.5668     1.8396     2.8292     1.4157     0.6200 
   H  31    8.2283     8.7718     1.8397     1.7732     1.4158     2.2901 
   H  32    9.7593    10.3790     3.1408     3.3533     2.2901     2.6200 
   H  33    4.4727     4.4187     3.5191     2.8292     4.4726     5.2330 
   H  34    3.5191     4.3433     4.4727     3.5192     5.2331     6.1648 
   H  35    1.8397     3.1408     6.1648     5.2330     6.9559     7.8743 
   H  36    3.6201     3.1408     4.8399     4.2029     5.8142     6.5241 
   H  37    3.1409     1.8397     6.4222     5.8193     7.4070     8.0774 
   H  38    6.4222     7.3297     3.1409     2.2901     3.3533     4.3434 
   H  39   11.3139    11.2926     3.5191     4.4726     2.8291     1.8396 
   H  40   11.4562    11.9885     4.3433     4.8212     3.3533     3.1408 
   H  41    0.6200     2.6200     7.8743     6.9559     8.6824     9.5919 
   H  42    2.6200     0.6200     8.0774     7.4070     9.0479     9.7593 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    2.0000     3.6056     0.0000 
   C  16    1.0000     2.6457     1.7321     0.0000 
   C  17    1.7321     3.4641     1.0000     1.0001     0.0000 
   C  18    3.6055     2.0000     5.1962     4.5826     5.2915     0.0000 
   C  19    6.2450     4.5826     7.8102     7.2111     7.9373     2.6457 
   C  20    4.5826     3.0000     6.0828     5.5678     6.2450     1.0000 
   C  21    5.2915     3.6055     6.9282     6.2450     7.0000     1.7320 
   C  22    7.0000     5.2915     8.6602     7.9372     8.7178     3.4641 
   C  23    6.5574     5.0000     7.9373     7.5498     8.1854     3.0000 
   C  24    7.9372     6.2450     9.5394     8.8882     9.6437     4.3589 
   C  25    7.5498     6.0000     8.8882     8.5440     9.1652     4.0000 
   C  26    8.1853     6.5574     9.6437     9.1651     9.8489     4.5826 
   H  27    2.3451     2.0295     3.1512     3.2657     3.5889     2.4059 
   H  28    2.0295     2.3451     2.4059     2.8113     2.9560     3.1512 
   H  29    2.3716     1.6200     3.5191     3.3533     3.8242     1.8397 
   H  30    2.2901     3.3533     1.4158     2.6200     2.2900     4.4726 
   H  31    0.6200     1.2347     2.6200     1.4158     2.2901     3.2069 
   H  32    1.4158     2.8292     2.2901     0.6200     1.4158     4.8212 
   H  33    4.8212     3.3533     6.1648     5.8193     6.4222     1.4158 
   H  34    5.2100     3.4849     6.9559     6.1257     6.9387     1.8397 
   H  35    6.9386     5.2100     8.6824     7.8437     8.6686     3.5192 
   H  36    6.1987     4.7206     7.4796     7.1975     7.7823     2.7431 
   H  37    7.8169     6.3328     9.0479     8.8161     9.3864     4.3433 
   H  38    2.8292     1.4158     4.8213     3.5192     4.4727     2.2901 
   H  39    3.3533     4.8212     1.4157     3.1408     2.2900     6.1647 
   H  40    2.8292     4.4726     2.2901     1.8397     1.4158     6.4222 
   H  41    8.6686     6.9386    10.4108     9.5668    10.3993     5.2330 
   H  42    9.3864     7.8169    10.7175    10.3790    11.0048     5.8193 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     1.0000     0.0000 
   C  22    1.0000     2.6457     1.7320     0.0000 
   C  23    1.0000     2.0000     1.7320     1.7320     0.0000 
   C  24    1.7320     3.4641     2.6457     1.0000     2.0000     0.0000 
   C  25    1.7320     3.0000     2.6457     2.0000     1.0000     1.7320 
   C  26    2.0000     3.6055     3.0000     1.7320     1.7320     1.0000 
   H  27    4.8211     3.1022     4.0507     5.7469     4.8263     6.5469 
   H  28    5.6148     3.8917     4.8281     6.5338     5.6193     7.3421 
   H  29    4.3318     2.6009     3.5192     5.2330     4.4187     6.0634 
   H  30    6.9559     5.2330     6.1647     7.8742     6.9386     8.6824 
   H  31    5.8142     4.2029     4.8399     6.5241     6.1987     7.4796 
   H  32    7.4070     5.8193     6.4222     8.0774     7.8169     9.0479 
   H  33    1.8397     0.6201     1.4158     2.8292     1.7733     3.5192 
   H  34    1.4158     1.4158     0.6201     1.8397     2.2901     2.8292 
   H  35    1.4158     2.8292     1.8397     0.6201     2.2901     1.4158 
   H  36    1.4158     1.7733     1.8397     2.2901     0.6201     2.6200 
   H  37    2.2901     3.3533     3.1408     2.6200     1.4158     2.2901 
   H  38    4.3433     3.1408     3.3533     4.8212     5.0104     5.8193 
   H  39    8.6824     6.9559     7.8742     9.5918     8.6686    10.4107 
   H  40    9.0479     7.4070     8.0774     9.7593     9.3864    10.7175 
   H  41    2.8292     4.4726     3.5192     1.8397     3.3533     1.4158 
   H  42    3.3533     4.8212     4.3433     3.1407     2.8292     2.2900 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   H  27    5.7557     6.5507     0.0000 
   H  28    6.5415     7.3455     0.7971     0.0000 
   H  29    5.3763     6.1257     0.5869     1.3134     0.0000 
   H  30    7.8437     8.6686     2.1355     1.3414     2.6457     0.0000 
   H  31    7.1975     7.7823     2.3980     2.2859     2.2701     2.8059 
   H  32    8.8161     9.3864     3.7574     3.3700     3.7759     3.2400 
   H  33    2.7431     3.4849     3.0690     3.8653     2.6457     5.1961 
   H  34    3.1408     3.3533     4.2428     4.9904     3.6794     6.3070 
   H  35    2.6200     2.2901     5.8840     6.6547     5.3421     7.9861 
   H  36    1.4158     2.2901     4.3417     5.1262     3.9755     6.4284 
   H  37    0.6201     1.4158     5.8977     6.6669     5.5678     7.9372 
   H  38    5.9770     6.3328     3.3700     3.7574     2.8737     4.7432 
   H  39    9.5668    10.3992     3.8653     3.0690     4.3589     1.7320 
   H  40   10.3790    11.0047     4.9496     4.3562     5.1242     3.6739 
   H  41    3.1408     2.2901     7.5657     8.3466     7.0383     9.6839 
   H  42    1.8397     1.4158     7.5765     8.3563     7.2111     9.6437 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.6200     0.0000 
   H  33    4.5048     6.1235     0.0000 
   H  34    4.7100     6.2450     1.9437     0.0000 
   H  35    6.4284     7.9373     3.1270     1.7320     0.0000 
   H  36    5.8837     7.5029     1.3800     2.4523     2.8060     0.0000 
   H  37    7.5029     9.1224     3.0000     3.6740     3.2401     1.6200 
   H  38    2.2146     3.4641     3.6740     3.0000     4.5826     4.9004 
   H  39    3.9665     3.6739     6.9282     7.9861     9.6839     8.1525 
   H  40    3.2380     1.7320     7.6484     7.9373     9.6437     9.0240 
   H  41    8.1526     9.6437     4.6667     3.4641     1.7320     3.9666 
   H  42    9.0240    10.6404     4.5826     4.7432     3.6739     3.2380 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.4201     0.0000 
   H  39    9.6436     6.1235     0.0000 
   H  40   10.6404     5.1962     3.2400     0.0000 
   H  41    3.6740     6.2450    11.3920    11.3578     0.0000 
   H  42    1.7321     7.6953    11.3578    12.2155     3.2400     0.0000 




ATOMIC CHARGES
   O   1   -0.4464575098
   O   2   -0.4780432340
   O   3   -0.5032848118
   O   4   -0.5032903147
   O   5   -0.2468066319
   O   6   -0.2456004629
   O   7   -0.5032784089
   O   8   -0.5032901513
   C   9    0.0203421676
   C  10    0.2029304889
   C  11   -0.0396412323
   C  12   -0.0132191516
   C  13   -0.0547617413
   C  14    0.3463397779
   C  15    0.1584744028
   C  16   -0.0162700049
   C  17    0.1582290340
   C  18    0.3327335588
   C  19   -0.0211346047
   C  20    0.0230758729
   C  21   -0.0477259733
   C  22   -0.0093765442
   C  23   -0.0509095350
   C  24    0.1587770405
   C  25   -0.0159724386
   C  26    0.1582486720
   H  27    0.0354624650
   H  28    0.0354624650
   H  29    0.0856083774
   H  30    0.0657902478
   H  31    0.0621460077
   H  32    0.0655233668
   H  33    0.0688916384
   H  34    0.0625627292
   H  35    0.0661070720
   H  36    0.0624594832
   H  37    0.0655329008
   H  38    0.2951741445
   H  39    0.2922977311
   H  40    0.2922976308
   H  41    0.2922978446
   H  42    0.2922976317


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


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


CHIRAL ATOMS
  37   25   26   24    179.974