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D-2-Hydroxypentanedioic acid disodium salt |
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ID: API-28948 CAS:103404-90-6 Supplier:APIchem SMILES:[Na+].[Na+].O[C@H](CCC(=O)[O-])C(=O)[O-] ChemMol.com FORMULA: C5H6Na2O5
MASS: 192.0777
EXACT MASS: 192.0010619
INTERATOMIC DISTANCES
Na 1 Na 2 O 3 O 4 O 5 O 6
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Na 1 0.0000
Na 2 6.9282 0.0000
O 3 3.0000 4.5826 0.0000
O 4 1.0000 6.0828 2.0000 0.0000
O 5 6.0828 1.0000 3.6055 5.1962 0.0000
O 6 2.0000 5.2915 2.6458 1.7320 4.5826 0.0000
O 7 5.2915 2.0000 3.6056 4.5826 1.7320 3.4642
C 8 3.4641 3.4641 1.7320 2.6458 2.6458 2.0000
C 9 2.6458 4.3589 1.0000 1.7321 3.4641 1.7321
C 10 4.3589 2.6458 2.0000 3.4641 1.7321 3.0000
C 11 1.7320 5.1962 1.7321 1.0000 4.3590 1.0000
C 12 5.1962 1.7320 3.0000 4.3590 1.0000 3.6056
H 13 3.1022 3.8917 2.0295 2.4060 3.1512 1.4333
H 14 3.8917 3.1022 2.3450 3.1512 2.4060 2.1944
H 15 2.2146 4.9340 0.8743 1.2347 4.0131 1.8397
H 16 4.8281 2.4060 2.1943 3.8917 1.4156 3.5888
H 17 4.0507 3.1512 1.4332 3.1022 2.1829 2.9561
H 18 3.6200 4.2029 0.6200 2.6200 3.2070 3.1408
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 2.0000 0.0000
C 9 3.0000 1.0000 0.0000
C 10 1.7321 1.0000 1.7320 0.0000
C 11 3.6056 1.7321 1.0001 2.6458 0.0000
C 12 1.0000 1.7321 2.6458 1.0001 3.4642 0.0000
H 13 2.1944 0.6199 1.0812 1.5967 1.4156 2.1829
H 14 1.4333 0.6199 1.5967 1.0812 2.1829 1.4156
H 15 3.6201 1.6200 0.6201 2.2901 0.8743 3.2380
H 16 2.0295 1.5967 2.1828 0.6199 3.1512 1.0812
H 17 2.3451 1.0812 1.4155 0.6199 2.4060 1.5968
H 18 3.4849 1.8397 1.4158 1.7732 2.2901 2.7431
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7970 0.0000
H 15 1.6309 2.2128 0.0000
H 16 2.2062 1.6887 2.6726 0.0000
H 17 1.6887 1.4514 1.8778 0.7970 0.0000
H 18 2.2860 2.3980 1.4674 1.7992 1.1541 0.0000
ATOMIC CHARGES
Na 1 0.0000000000
Na 2 0.0000000000
O 3 0.0000000000
O 4 -0.5000000000
O 5 -0.5000000000
O 6 -0.5000000000
O 7 -0.5000000000
C 8 0.0000000000
C 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
H 13 0.0000000000
H 14 0.0000000000
H 15 0.0000000000
H 16 0.0000000000
H 17 0.0000000000
H 18 0.0000000000
BOND ANGLES
11 9 3 Cac C3 O3 119.998
9 3 18 C3 O3 HO 120.002
15 9 3 HC C3 O3 60.003
9 3 18 C3 O3 HO 120.002
10 8 9 C3 C3 C3 119.999
8 9 3 C3 C3 O3 120.001
8 9 11 C3 C3 Cac 120.001
8 9 15 C3 C3 HC 179.974
13 8 9 HC C3 C3 80.000
8 9 3 C3 C3 O3 120.001
8 9 11 C3 C3 Cac 120.001
8 9 15 C3 C3 HC 179.974
14 8 9 HC C3 C3 160.002
8 9 3 C3 C3 O3 120.001
8 9 11 C3 C3 Cac 120.001
8 9 15 C3 C3 HC 179.974
9 8 10 C3 C3 C3 119.999
8 10 12 C3 C3 Cac 120.001
8 10 16 C3 C3 HC 160.002
8 10 17 C3 C3 HC 80.000
13 8 10 HC C3 C3 160.002
8 10 12 C3 C3 Cac 120.001
8 10 16 C3 C3 HC 160.002
8 10 17 C3 C3 HC 80.000
14 8 10 HC C3 C3 80.000
8 10 12 C3 C3 Cac 120.001
8 10 16 C3 C3 HC 160.002
8 10 17 C3 C3 HC 80.000
9 8 13 C3 C3 HC 80.000
10 8 13 C3 C3 HC 160.002
14 8 13 HC C3 HC 80.002
9 8 14 C3 C3 HC 160.002
10 8 14 C3 C3 HC 80.000
13 8 14 HC C3 HC 80.002
3 9 11 O3 C3 Cac 119.998
15 9 11 HC C3 Cac 59.995
3 9 15 O3 C3 HC 60.003
11 9 15 Cac C3 HC 59.995
16 10 12 HC C3 Cac 79.997
17 10 12 HC C3 Cac 159.999
12 10 16 Cac C3 HC 79.997
17 10 16 HC C3 HC 80.002
12 10 17 Cac C3 HC 159.999
16 10 17 HC C3 HC 80.002
TORSION ANGLES
8 9 3 18 0.026
11 9 3 18 179.974
15 9 3 18 179.974
10 8 9 3 0.026
10 8 9 11 179.974
10 8 9 15 179.974
13 8 9 3 179.974
13 8 9 11 0.026
13 8 9 15 0.026
14 8 9 3 179.974
14 8 9 11 0.026
14 8 9 15 0.026
9 8 10 12 179.974
9 8 10 16 0.026
9 8 10 17 0.026
13 8 10 12 0.026
13 8 10 16 179.974
13 8 10 17 179.974
14 8 10 12 0.026
14 8 10 16 179.974
14 8 10 17 179.974
3 9 11 4 0.026
3 9 11 6 179.974
8 9 11 4 179.974
8 9 11 6 0.026
15 9 11 4 0.026
15 9 11 6 179.974
8 10 12 5 179.974
8 10 12 7 0.026
16 10 12 5 0.026
16 10 12 7 179.974
17 10 12 5 0.026
17 10 12 7 179.974
CHIRAL ATOMS
C 9 is chiral: counterclockwise
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