(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID: 439238
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| Compound Synonyms | L-erythro-isocitric acid, (1R,2R)-Isocitric acid, (1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid, 1187-17-3, (-)-erythro-form, (-)-Alloisocitric acid, CHEBI:43291, 3-carboxy-3,4-dideoxy-D-erythro-pentaric acid, Q27104505 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 13.0 |
| Description | Found in lemon juice |
| 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,2R)-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-VVJJHMBFSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.112 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.856 |
| Synonyms | (-)-Alloisocitric acid, (-)-erythro-Form, 3-Carboxy-2,3-dideoxy-D-erythro-pentaric acid, D-Erythro-isocitric acid, Isocitric acid, Isocitric acid, (-)-erythro-form, (1R,2R)-Isocitrate, D-erythro-Isocitric acid, L-Erythro-isocitrate |
| Compound Name | (1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic 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-/m1/s1 |
| Smiles | C([C@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tricarboxylic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients