2,3,24-Trihydroxy-12-ursen-28-oic acid
PubChem CID: 296191
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| Compound Synonyms | 2,3,24-Trihydroxy-12-ursen-28-oic acid, 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid, Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2alpha,3beta,4beta)-, 89786-83-4, Esculentic acid (Diplazium), 143839-02-5, 2,3,23-trihydroxyurs-12-en-28-oic acid, SCHEMBL136639, DEA97474, BBL009967, NSC166063, STK801367, AKOS005613009, AC-6027, VS-02270, DB-051381, B0005-464774, 10,11-DIHYDROXY-9-(HYDROXYMETHYL)-1,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID, 76964-07-3 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Description | Constituent of the edible fern Diplazium esculentum. Esculentic acid (Diplazium) is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 930.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 5.7 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Triterpenoids |
| Molecular Formula | C30H48O5 |
| Inchi Key | JXSVIVRDWWRQRT-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Esculentic acid (Diplazium), Asiatic acid, Dammarolic acid, 10,11-Dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate, Esculentate (diplazium) |
| Compound Name | 2,3,24-Trihydroxy-12-ursen-28-oic acid |
| Kingdom | Organic compounds |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Inchi | InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35) |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all