Betulinic acid

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Systematic / IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

ID: Reference13672

Other Names: AA-3791

Formula: C30H48O3

Class: Endogenous Metabolites Natural Products/Medicines

Spectral Data

Betulinic 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 ID-X with ETD_Cal Gateshead
No. of Spectral Trees 2
No. of Spectra 1184
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 11/28/2025 12:54:08 PM
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Identificators

InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChI Key QGJZLNKBHJESQX-FZFNOLFKSA-N
Canonical SMILES C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
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Other Names AA-3791

In Other Databases

ChEBI CHEBI:3087
Wikipedia Betulinic acid
PubChem 64971
KEGG C08619
ChEMBL CHEMBL269277
ChemSpider 58496
LipidsMAPs LMPR0106140004
DrugBank DB12480
HMDb HMDB0030094