Domoic Acid
PubChem CID: 5282253
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| Compound Synonyms | domoic acid, 14277-97-5, L-Domoic acid, NSC 288031, HSDB 7242, BRN 5768789, domoate, CHEBI:34727, UNII-M02525818H, (-)-domoic acid, DOMOIC ACID [MI], DOMOIC ACID [HSDB], M02525818H, DTXSID20274180, NSC-288031, (3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-L-proline, (2S,3S,4S)-4-((R,2Z,4E)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, 3-Pyrrolidineacetic acid, 2-carboxy-4-(5-carboxy-1-methyl-1,3-hexadienyl)-, (2S-(2-alpha,3-beta,4-beta(1Z,3E,5S*)))-, Domoic Acid, Mytilus edulis, (2S,3S,4S)-3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methyl-hexa-1,3-dienyl]pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S-(2.ALPHA.,3.BETA.,4.BETA.(1Z,3E,5R)))-2-CARBOXY-4-(5-CARBOXY-1-METHYL-1,3-HEXADIENYL)-3-PYRROLIDINEACETIC ACID, 3-PYRROLIDINEACETIC ACID, 2-CARBOXY-4-((1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIEN-1-YL)-, (2S,3S,4S)-, 3-Pyrrolidineacetic acid, 2-carboxy-4-((1Z,3E,5R)-5-carboxy-1-methyl-1,3-hexadienyl)-, (2S,3S,4S)-, 3-Pyrrolidineacetic acid, 2-carboxy-4-[(1Z,3E,5R)-5-carboxy-1-methyl-1,3-hexadienyl]-, (2S,3S,4S)-, (2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID, LDomoic acid, L-Domoate, (3S,4S)-4-((2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)-L-proline, (2S,3S,4S)-3-(carboxymethyl)-4-((1Z,3E,5R)-5-carboxy-1-methyl-hexa-1,3-dienyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-((2E,4E,6S)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-((2Z,4E)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-((2Z,4E,6R)-6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-((2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-((2Z,4E,6S)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-[(2E,4E,6S)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-[(2Z,4E)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-[(2Z,4E,6S)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, 3-Pyrrolidineacetic acid, 2-carboxy-4-[(1Z,3E,5R)-5-carboxy-1-methyl-1,3-hexadien-1-yl]-, (2S,3S,4S)-, 4-((2E,4Z)-6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, 4-[(2E,4Z)-6-CARBOXY-6-METHYLHEXA-2,4-DIEN-2-YL]-3-(CARBOXYMETHYL)PYRROLIDINE-2-CARBOXYLIC ACID, 3-pyrrolidineacetic acid, 2-carboxy-4-(5-carboxy-1-methyl-1,3-hexadienyl)-, (2S-(2 alpha,3 beta,4 beta(1E,3E,5R*)))-, MLS000517259, Domoic Acid solution in water, SCHEMBL387531, GTPL4181, CHEMBL1232313, DTXCID60196579, 2-Carboxy-4-(5-carboxy-1-methyl-1,3-hexadienyl)-3-pyrrolidineacetic acid, 9CI, Domoic acid, >=90% (HPLC), HMS2268I07, HMS3266E11, HY-N2310, (2S,3S,4S)-2-Carboxy-4-, MFCD06795841, AKOS024457240, AT27001, CCG-208195, DB02852, NCGC00024520-02, DA-72879, FD168217, SMR000127427, CS-0020465, M02718, Q424386, SR-01000597723, SR-01000597723-1, BRD-K52217427-001-02-3, 4-(6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (2S,3S,4S)-4-((R,2Z,4E)-6-carboxyhepta-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylicacid, (2S-(2ALPHA,3BETA,4BETA(1Z,3E,5R)))-2-CARBOXY-4-(5-CARBOXY-1-METHYL-1,3-HEXADIENYL)-3-PYRROLIDINEACETIC ACID, (3S,4S)-3-(carboxymethyl)-4-[(1Z,3E,5R)-5-carboxy-1-methylhexa-1,3-dien-1-yl]-L-proline, 2-carboxy-4-(5-carboxy-1-methyl-1,3-hexadienyl)-(2S-(2-alpha,3-beta,4-beta(1Z,3E,5S*)))-3-Pyrrolidineacetic acid, 3-pyrrolidineacetic acid,2-carboxy-4-(5-carboxy-1-methyl-1,3-hexadienyl)-,(2s-(2-alpha,3-beta,4-beta(1z,3e,5s*)))-, 3Pyrrolidineacetic acid, 2carboxy4(5carboxy1methyl1,3hexadienyl), (2S(2alpha,3beta,4beta(1Z,3E,5S*))) |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q03164, Q16637, O97447, P00811, O75164, Q96KQ7, Q96QE3, P11473, O95149, O89049, O75496, Q13526, O42275, P81908 |
| Iupac Name | (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT93 |
| Xlogp | -1.3 |
| Molecular Formula | C15H21NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZFRNCSOCOPNDB-AOKDLOFSSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.679 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.791 |
| Compound Name | Domoic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 311.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -0.5144708000000002 |
| Inchi | 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 |
| Smiles | C[C@H](/C=C/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Astragalus Siculus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all