Isocitric acid
PubChem CID: 1198
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| Compound Synonyms | isocitric acid, isocitrate, 320-77-4, 1-Hydroxypropane-1,2,3-tricarboxylic acid, 3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid, DL-Isocitric acid, 3-carboxy-2,3-dideoxypentaric acid, 1-Hydroxytricarballylic acid, 9RW6G5D4MQ, 1-Hydroxy-1,2,3-propanetricarboxylic acid, CHEBI:30887, I-CIT, D-isocitrate, pentaric acid, 3-carboxy-2,3-dideoxy-, EINECS 206-282-3, 1-hydroxytricarballylate, Isocitric acid (8CI), threo-d(s)-iso-citrate, UNII-9RW6G5D4MQ, SCHEMBL8373, CHEMBL539669, BDBM92496, DTXSID60861871, 3-carboxy-2,3-dideoxy-Pentarate, NSC203797, 3-carboxy-2,3-dideoxy-Pentaric acid, AKOS006227850, 1-Hydroxy-1,2,3-propanetricarboxylate, NSC-203797, 1-Hydroxypropane-1,2,3-tricarboxylicacid, FC167037, DB-005441, HY-113228, CS-0059363, NS00041848, 1,2,3-Propanetricarboxylic acid, 1-hydroxy-, C00311, Pentaric acid, 3-carboxy-2,3-dideoxy- (9CI), Q288927, 3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylate, 91BDE4FE-7872-4F5E-B191-62956199D37C, 3-Carboxy-2,3-dideoxypentaric acid, 1-Hydroxy-1,2,3-propanetricarboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Dicarboxylic acids |
| Deep Smiles | OC=O)CCCC=O)O))O))C=O)O |
| Heavy Atom Count | 13.0 |
| Pathway Kegg Map Id | map00020 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | The citrate oxidation to isocitrate is catalyzed by the enzyme aconitase. Human prostatic secretion is remarkably rich in citric acid and low aconitase activity will therefore play a significant role in enabling accumulation of high citrate levels (PubMed ID 8115279) [HMDB]. Isocitric acid is found in many foods, some of which are wild carrot, redcurrant, carrot, and soursop. |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Enzyme Uniprot Id | Q99798 |
| Uniprot Id | Q99798, P21399, P48735, O43837, O75874, P50213, P51553, P00808, Q9GZT9 |
| Iupac Name | 1-hydroxypropane-1,2,3-tricarboxylic acid |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -1.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Tricarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODBLHEXUDAPZAU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.132 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | -0.764 |
| Synonyms | 1-Hydroxy-1,2,3-propanetricarboxylate, 1-Hydroxy-1,2,3-propanetricarboxylic acid, 1-Hydroxypropane-1,2,3-tricarboxylate, 1-Hydroxypropane-1,2,3-tricarboxylic acid, 1-Hydroxytricarballylate, 1-Hydroxytricarballylic acid, 3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylate, 3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid, 3-Carboxy-2,3-dideoxy-pentarate, 3-Carboxy-2,3-dideoxy-pentaric acid, 3-Carboxy-3,4-dideoxypentaric acid, 9CI, D-Isocitrate, I-cit, Isocitrate, threo-D(S)-Iso-citrate, threo-Ds-isocitrate, Threo-D(S)-iso-citrate, Threo-DS-isocitrate, Isocitric acid, sodium salt, Isocitric acid, trisodium salt, Isocitric acid, disodium salt, Isocitric acid, (11)C-labeled, Isocitric acid, calcium salt, Isocitric acid, potassium salt, isocitric, isocitric acid, isocitric-acid |
| Substituent Name | Tricarboxylic acid or derivatives, Beta-hydroxy acid, Monosaccharide, Hydroxy acid, Alpha-hydroxy acid, Secondary alcohol, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | Isocitric acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 192.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.027 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 192.12 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 0.4328374000000001 |
| Inchi | InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) |
| Smiles | C(C(C(C(=O)O)O)C(=O)O)C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Tricarboxylic acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3811599 - 6. Outgoing r'ship
FOUND_INto/from Chlamydomonas Reinhardtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Echeveria Secunda (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Eleusine Coracana (Plant) Rel Props:Reference:ISBN:9788172362300 - 10. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788172361150