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CHEBI:198268 - 5alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid 3-methyl ester

Default Structure
ChEBI IDCHEBI:198268
ChEBI Name5alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid 3-methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O5
Net Charge0
Average Mass500.720
Monoisotopic Mass500.35017
SMILESC=C(C)[C@@H]1CCC2=C(CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)C[C@H](O)[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H48O5/c1-19(2)10-9-11-21(28(34)35)25-18-26(32)31(7)24-13-12-22(20(3)4)29(5,16-15-27(33)36-8)23(24)14-17-30(25,31)6/h10,21-22,25-26,32H,3,9,11-18H2,1-2,4-8H3,(H,34,35)/t21-,22+,25-,26+,29+,30-,31-/m1/s1
InChIKeyVSJFQUBIVAVZFS-GQRJWNNGSA-N
Species of MetaboliteComponentSourceComments
Laetiporus sulphureus var. miniatus (ncbitaxon:447505) - PubMed (25916960)
ChEBI Ontology
Outgoing Relation(s)
5alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid 3-methyl ester (CHEBI:198268) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2R)-2-[(1S,3R,3aR,6S,7S,9bR)-1-hydroxy-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-6-methylhept-5-enoic acid
Manual XrefsDatabases
78440718ChemSpider