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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 5alpha-hydroxy-3,4-seco-lanosta-4(28),8,24-triene-3,21-dioic acid 3-methyl ester
ChEBI ID CHEBI:198268
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H48O5
Net Charge 0
Average Mass 500.720
Monoisotopic Mass 500.35017
InChI InChI=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
InChIKey VSJFQUBIVAVZFS-GQRJWNNGSA-N
SMILES O=C(O)[C@@H]([C@@H]1[C@@]2([C@@](C3=C([C@]([C@H](C(=C)C)CC3)(CCC(=O)OC)C)CC2)(C)[C@H](C1)O)C)CCC=C(C)C
Metabolite of Species Details
Laetiporus sulphureus var. miniatus (NCBI:txid447505) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78440718 ChemSpider
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