(1R,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid
PubChem CID: 13037289
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL17181757 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C6H8O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMJBYMUCKBYSCP-BBIVZNJYSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.76 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.754 |
| Compound Name | (1R,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 208.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.022 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 208.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8124435999999999 |
| Inchi | InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m0/s1 |
| Smiles | C(C(=O)O)[C@@]([C@H](C(=O)O)O)(C(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Marrubium Velutinum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients