CHEBI:220030 - WF11605

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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 WF11605
ChEBI ID CHEBI:220030
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H60O11
Net Charge 0
Average Mass 692.887
Monoisotopic Mass 692.41356
InChI InChI=1S/C38H60O11/c1-18(2)19(3)38(10)26(41)16-37(9)22-11-12-25-34(5,6)31(49-33-29(44)28(43)27(42)24(17-39)48-33)23(47-20(4)40)15-35(25,7)21(22)13-14-36(37,8)30(38)32(45)46/h18-19,23-25,27-31,33,39,42-44H,11-17H2,1-10H3,(H,45,46)/t19-,23-,24-,25+,27-,28+,29-,30+,31+,33+,35-,36+,37-,38+/m1/s1
InChIKey FBAPXRMZLULGNA-TVJNVOSNSA-N
SMILES O=C1[C@@]([C@@H](C(=O)O)[C@@]2(CCC3=C([C@]2(C1)C)CC[C@@H]4[C@@]3(C[C@@H](OC(=O)C)[C@@H](C4(C)C)O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)C)C)([C@@H](C(C)C)C)C
Metabolite of Species Details
Chaetomiumspecies (NCBI:txid1769349) See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
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ChEBI Ontology
Outgoing WF11605 (CHEBI:220030) is a steroid saponin (CHEBI:61655)
IUPAC Name
(1S,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
Manual Xref Database
8253932 ChemSpider
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