CHEBI:185987 - Theonellasterol H

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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 Theonellasterol H
ChEBI ID CHEBI:185987
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H50O4
Net Charge 0
Average Mass 474.726
Monoisotopic Mass 474.37091
InChI InChI=1S/C30H50O4/c1-8-20(17(2)3)10-9-18(4)23-15-26(33)30(34)22-12-11-21-19(5)24(31)13-14-28(21,6)27(22)25(32)16-29(23,30)7/h17-18,20-21,23-26,31-34H,5,8-16H2,1-4,6-7H3/t18-,20+,21+,23-,24+,25-,26+,28+,29-,30+/m1/s1
InChIKey JHWFNPQAVWUMPC-ZLPBCUNHSA-N
SMILES O[C@]12[C@@]([C@](C[C@@H]1O)([C@@H](CC[C@@H](C(C)C)CC)C)[H])(C[C@@H](O)C3=C2CC[C@@]4([C@@]3(CC[C@H](O)C4=C)C)[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Theonellasterol H (CHEBI:185987) has parent hydride stigmastane (CHEBI:26773)
Theonellasterol H (CHEBI:185987) is a steroid (CHEBI:35341)
IUPAC Name
(3S,5R,10S,11R,13R,14S,15S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11,14,15-tetrol
Manual Xrefs Databases
26333602 ChemSpider
LMST01040187 LIPID MAPS
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