DOQ
Summary
Name: | (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID |
Synonyms: | (2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID DOMOIC ACID |
Formula: | C15 H21 N O6 |
Formal charge: | 0 |
Formula weight: | 311.33 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (3S,4S)-3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dien-1-yl]-L-proline |
OpenEye OEToolkits | 1.5.0 | (2S,3S,4S)-3-(carboxymethyl)-4-[(2Z,4E,6R)-7-hydroxy-6-methyl-7-oxo-hepta-2,4-dien-2-yl]pyrrolidine-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(/C=C/C=C(\C1C(C(C(=O)O)NC1)CC(=O)O)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.341 | C[CH](C=CC=C(C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H](\C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 |
InChIKey | InChI | 1.03 | VZFRNCSOCOPNDB-AOKDLOFSSA-N |