betulin

Chemical Formula:

C₃₀H₅₀O₂

Molecular Weight:

442.72 Daltons

Monoisotopic Mass:

442.3810808492 Daltons

SMILES:

C=C(C)[C@@H]5(CC[C@]4(CO)(CC[C@]3(C)([C@H](CC[C@@H]2([C@@]1([C@H](C(C)(C)[C@H](CC1)O)CC[C@](C)23)(C)))[C@@H]45)))

InChI:

1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

InChIKey:

FVWJYYTZTCVBKE-ROUWMTJPSA-N

Synonyms

betulinol
betuline
betulol
trochol

Databases

MetaCyc: CPD-14491

ChEBI: 3086

HMDB: HMDB36838

KEGG: C08618

MetaboLights: MTBLC3086

PubChem (CID): 72326

PupChem (SID): 10811

CHEMBL: CHEMBL23236

KNApSAcK: C00003740

NIKKAJI: J5.959E

Seed: cpd05525

MetaNetX: MNXM44216

CAS: 473-98-3