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Betulinic acid

View entire compound with spectra: 3 MS (GC)

Betulinic acid
SpectraBase Compound ID 6krY13MrvmS
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+/m1/s1
InChIKey QGJZLNKBHJESQX-KCVNLJTOSA-N
Mol Weight 456.7 g/mol
Molecular Formula C30H48O3
Exact Mass 456.360345 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6tZlVsRQzRN
Name Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3.beta.)-
CAS Registry Number 472-15-1
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C30H48O3
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+/m1/s1
InChIKey QGJZLNKBHJESQX-KCVNLJTOSA-N
Molecular Weight 456.711 g/mol
SMILES O[C@]1(CC[C@@]2([C@@]3([C@](C4(CC[C@@]5(C(=O)O)CCC(C5C4CC3)C(=C)C)C)(CCC2C1(C)C)C)[H])C)[H]
SPLASH splash10-052s-3940000000-20f6d797925c85c05a22
Source of Spectrum PS-0-0-28
Synonyms 3-Hydroxylup-20(29)-en-28-oic acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-eicosahydro-cyclopenta[a]chrysene-3a-carboxylic acid 1H-Cyclopenta[a]chrysene, lup-20(29)-en-28-oic acid deriv. 5a,5b,8,8,11a-pentamethyl-9-oxidanyl-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 9-Hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 9-Hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 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 Betulic acid Betulinic acid Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3beta)- Lup-20(29)-en-28-oic acid, 3.beta.-hydroxy- Mairin CCRIS 6748 EINECS 207-448-8 NSC 113090 NSC 677578 RL9-080
Wiley ID 1389460