CHEBI:230568 - 6alpha-hydroxycinobufagin

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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 6alpha-hydroxycinobufagin
ChEBI ID CHEBI:230568
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H34O7
Net Charge 0
Average Mass 458.551
Monoisotopic Mass 458.23045
InChI InChI=1S/C26H34O7/c1-13(27)32-22-21(14-4-5-20(30)31-12-14)25(3)9-7-16-17(26(25)23(22)33-26)11-19(29)18-10-15(28)6-8-24(16,18)2/h4-5,12,15-19,21-23,28-29H,6-11H2,1-3H3/t15-,16-,17+,18-,19-,21-,22+,23+,24+,25+,26+/m0/s1
InChIKey KWAUEUQHUYWWTO-CBFFWNJESA-N
SMILES O1[C@@]23[C@@]([C@H]([C@@H](OC(=O)C)[C@@H]12)C=4C=CC(OC4)=O)(CC[C@H]5[C@H]3C[C@H](O)[C@H]6[C@@]5(CC[C@H](O)C6)C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing 6alpha-hydroxycinobufagin (CHEBI:230568) is a organic molecular entity (CHEBI:50860)
IUPAC Name
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R,17S)-14,17-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
Manual Xref Database
9114685 ChemSpider
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