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betulinic acid

Properties

Image

Occurences in reactions

MNX_ID

MNXM94519

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

formula

C₃₀H₄₈O₃

charge

mass

456.36035

reference

chebi:3087

InChIKey

QGJZLNKBHJESQX-FZFNOLFKSA-N

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

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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:3087 chebi:3087	betulinic acid 3beta-hydroxylup-20(29)-en-28-oic acid Betulinic acid Mairin
kegg.compound:C08619 keggC:C08619	Betulinic acid
hmdb:HMDB0030094	Betulinic acid (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid 3-Epi-betulinic acid Betulic acid Betulinate Mairin
lipidmaps:LMPR0106140004 lipidmapsM:LMPR0106140004	Betulinic acid 3beta-Hydroxy-lup-20(29)-en-28-oic acid
seed.compound:cpd05526 seedM:cpd05526	Betulinic acid 3beta-hydroxy-20(29)-lupaene-28-oic acid betulinate betulinic acid mairin
metacyc.compound:CPD-14493 metacycM:CPD-14493	betulinate 3beta-hydroxy-20(29)-lupaene-28-oic acid betulinic acid mairin
hmdb:HMDB30094 chebi:65491 keggC:M_C08619 seedM:M_cpd05526	secondary/obsolete/fantasy identifier