Ursolic acid

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Systematic / IUPAC Name: 3-Hydroxyurs-12-en-28-oic acid

ID: Reference771

Other Names: 3β-Hydroxyurs-12-en-28-oic acid;
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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, 3β-hydroxy-;
Ursolic acid;
Malol ; more

Formula: C30H48O3

Class: Endogenous Metabolites Personal Care Products/Cosmetics

Spectral Data

Ursolic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 3
No. of Spectra 345
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 10/27/2015 3:48:23 PM
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Identificators

InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
InChI Key WCGUUGGRBIKTOS-GPOJBZKASA-N
Canonical SMILES CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
CAS 77521
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Other Names 3β-Hydroxyurs-12-en-28-oic acid;
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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, 3β-hydroxy-;
Ursolic acid;
Malol;
Prunol;
Urson;
β-Ursolic acid;
Micromerol

In Other Databases

HMDb HMDB02395
Wikipedia Ursolic acid
ChEMBL CHEMBL169
KEGG C08988
ChEBI CHEBI:9908
ChemIDPlus 000077521
ChemSpider 58472
PubChem 64945