CHEBI:215316 - 3beta-hydroxy-12beta-acetoxy-7,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid 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 3beta-hydroxy-12beta-acetoxy-7,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester
ChEBI ID CHEBI:215316
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H44O9
Net Charge 0
Average Mass 584.706
Monoisotopic Mass 584.29853
InChI InChI=1S/C33H44O9/c1-16(12-19(35)13-17(2)29(40)41-9)20-14-24(38)33(8)25-21(36)15-22-30(4,5)23(37)10-11-31(22,6)26(25)27(39)28(32(20,33)7)42-18(3)34/h12,17,20,22-23,28,37H,10-11,13-15H2,1-9H3/b16-12+/t17?,20-,22+,23+,28-,31+,32+,33+/m1/s1
InChIKey HZULDJUBKUUQIE-NASQJITCSA-N
SMILES O=C1C2=C(C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)[C@@]4(C(=O)C[C@@H]([C@]4([C@@H]1OC(=O)C)C)/C(=C/C(=O)CC(C(=O)OC)C)/C)C
Metabolite of Species Details
Ganoderma lucidum (NCBI:txid5315) See: PubMed
ChEBI Ontology
Outgoing 3beta-hydroxy-12beta-acetoxy-7,11,15,23-tetraoxolanosta-8,20E(22)-dien-26-oic acid methyl ester (CHEBI:215316) is a triterpenoid (CHEBI:36615)
IUPAC Name
methyl (E)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoate