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CHEBI:216867 - 3-beta-acetyl-2-alpha-(3'-hydroxy-3'-methyl)glutarylcrustulinol

Default Structure
ChEBI IDCHEBI:216867
ChEBI Name3-beta-acetyl-2-alpha-(3'-hydroxy-3'-methyl)glutarylcrustulinol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H60O11
Net Charge0
Average Mass692.887
Monoisotopic Mass692.41356
SMILESCC(=O)O[C@H]1[C@H](OC(=O)CC(C)(O)CC(=O)O)C[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CCC(C2CC[C@H](C(C)(C)O)OC2O)[C@@]1(C)[C@@H](O)C3
InChIInChI=1S/C38H60O11/c1-20(39)47-31-25(48-30(43)19-35(6,46)18-29(41)42)17-36(7)24-16-27(40)38(9)22(21-10-13-28(34(4,5)45)49-32(21)44)14-15-37(38,8)23(24)11-12-26(36)33(31,2)3/h21-22,25-28,31-32,40,44-46H,10-19H2,1-9H3,(H,41,42)/t21?,22?,25-,26?,27+,28-,31+,32?,35?,36-,37+,38+/m1/s1
InChIKeyCBOCHURFHBDQGB-ORNCWWHDSA-N
Species of MetaboliteComponentSourceComments
Hebeloma crustuliniforme (ncbitaxon:34454) - DOI (10.1016/s0040-4039(00)81730-x)
ChEBI Ontology
Outgoing Relation(s)
3-beta-acetyl-2-alpha-(3'-hydroxy-3'-methyl)glutarylcrustulinol (CHEBI:216867) is a triterpenoid (CHEBI:36615)
IUPAC Name 
5-[[(2R,3R,10S,12S,13R,14S)-3-acetyloxy-12-hydroxy-17-[(6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
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