(+)-D-threo-Isocitric acid
PubChem CID: 5318532
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| Compound Synonyms | D-threo-Isocitric acid, 6061-97-8, (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid, CHEBI:151, (+)-threo-isocitric acid, 3-carboxy-2,3-dideoxy-L-threo-pentaric acid, (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate, 18979-21-0, ICT, rel-(1S,2R)-1-Hydroxypropane-1,2,3-tricarboxylic acid, Threo-isocitrate, 1grp, DS-threo-isocitrate, (+)-threo-isocitrate, (2R,3S)-Isocitrate, DS-threo-isocitric acid, Threo-DS(+)-isocitrate, Threo-d-(+)-isocitrate, bmse000025, Threo-DS(+)-isocitric acid, Threo-d-(+)-isocitric acid, (+)-D-threo-Isocitric acid, CHEMBL390356, SCHEMBL2794437, DTXSID10415742, BDBM50510132, C00451, (1r,2s)-1-hydroxy-1,2,3-propanetricarboxylic acid, D-(+)-threo-isocitric acid(2R,3S)-Isocitric acid, Q27105259, 376BEC0B-A22C-42CD-9484-D85F16448FC4 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 13.0 |
| Description | Found in fruit juices. Occurs in blackberry Threo-Isocitric acid is the substrate of isocitrate dehydrogenase (IDH), a NADP-dependent IDH that occurs in 2 structurally distinct forms: mitochondrial (OMIM 147650) and soluble (also called supernatant or cytoplasmic, OMIM 147700). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -1.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Tricarboxylic acids and derivatives |
| Molecular Formula | C6H8O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODBLHEXUDAPZAU-ZAFYKAAXSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (+)-Isocitric acid, (+)-threo-Isocitrate, (+)-threo-Isocitric acid, (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate, (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylic acid, (2R,3S)-Isocitrate, (2R,3S)-Isocitric acid, 3-Carboxy-2,3-dideoxy-L-threo-pentaric acid, D-(+)-threo-Isocitric acid, D-(+)-threo-Isocitric acid(2R,3S)-isocitric acid, D-threo-Isocitrate, D-threo-Isocitric acid, DS-threo-isocitrate, DS-threo-isocitric acid, ICI, ICT, Isocitric acid, (+)-threo-form, Threo-D-(+)-Isocitrate, Threo-D-(+)-Isocitric acid, threo-DS(+)-isocitrate, threo-DS(+)-isocitric acid, threo-Isocitrate, (+)-Threo-isocitric acid, ISOCITRIC ACID, (+)-Threo-isocitrate, ISOCITRate, D-Threo-isocitrate, DS-threo-Isocitrate, DS-threo-Isocitric acid, threo-D-(+)-Isocitrate, threo-D-(+)-Isocitric acid, threo-DS(+)-Isocitrate, threo-DS(+)-Isocitric acid, Isocitric acid, trisodium salt, Isocitric acid, (11)C-labeled, Isocitric acid, disodium salt, Isocitric acid, calcium salt, Isocitric acid, potassium salt, Isocitric acid, sodium salt |
| 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 |
| Compound Name | (+)-D-threo-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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | 0.4328374000000003 |
| 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)/t2-,4+/m0/s1 |
| Smiles | C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tricarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all