CHEBI:176302 - Smilanippin A

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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 Smilanippin A
ChEBI ID CHEBI:176302
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H64O12
Net Charge 0
Average Mass 724.929
Monoisotopic Mass 724.43978
InChI InChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3
InChIKey HXATWZQZOVMWCQ-UHFFFAOYSA-N
SMILES O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)C)CC5)C)CC3)C2)C)C(C18OCC(CC8)C)C
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 Smilanippin A (CHEBI:176302) is a steroid saponin (CHEBI:61655)
IUPAC Name
2-methyl-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Manual Xref Database
HMDB0041354 HMDB
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