Callyspongynic Acid
PubChem CID: 636783
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| Compound Synonyms | Callyspongynic Acid, (E,30S)-30-hydroxydotriacont-28-en-2,9,14,19,21,31-hexaynoic acid, 30-Hydroxy-dotriacont-28-ene-2,9,14,19,21,31-hexaynoic acid, (28E)-30-hydroxydotriacont-28-ene-2,9,14,19,21,31-hexaynoic acid, 28-dotriacontene-2,9,14,19,21,31-hexaynoic acid, 30-hydroxy-, (28E,30S)-, CHEMBL465330, BDBM50478555, 441067-66-9 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P10253 |
| Iupac Name | (E,30S)-30-hydroxydotriacont-28-en-2,9,14,19,21,31-hexaynoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C32H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDVIOADGWIMPIO-ISGQOPDGSA-N |
| Fcsp3 | 0.53125 |
| Logs | -4.948 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.073 |
| Compound Name | Callyspongynic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.352848600000001 |
| Inchi | InChI=1S/C32H38O3/c1-2-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)35/h1,27,29,31,33H,3,5,7-8,10,12,17-26H2,(H,34,35)/b29-27+/t31-/m1/s1 |
| Smiles | C#C[C@H](/C=C/CCCCCC#CC#CCCCC#CCCCC#CCCCCCC#CC(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Anguina (Plant) Rel Props:Source_db:npass_chem_all