CHEBI:178594 - 5alpha,9alpha-epidioxy-8,14alpha-epoxy-cholest-6-en-3beta-ol

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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 5alpha,9alpha-epidioxy-8,14alpha-epoxy-cholest-6-en-3beta-ol
ChEBI ID CHEBI:178594
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O4
Net Charge 0
Average Mass 430.629
Monoisotopic Mass 430.30831
InChI InChI=1S/C27H42O4/c1-18(2)7-6-8-19(3)21-10-12-25-22(21,4)13-15-26-23(5)11-9-20(28)17-24(23,30-31-26)14-16-27(25,26)29-25/h14,16,18-21,28H,6-13,15,17H2,1-5H3/t19-,20+,21-,22-,23+,24-,25+,26+,27+/m1/s1
InChIKey QFGKEMFICOJHFF-NMURLUPSSA-N
SMILES O1[C@]23[C@@]14[C@]5(OO[C@]6([C@@]5(CC[C@H](O)C6)C)C=C4)CC[C@@]2([C@](CC3)([C@@H](CCCC(C)C)C)[H])C
ChEBI Ontology
Outgoing 5alpha,9alpha-epidioxy-8,14alpha-epoxy-cholest-6-en-3beta-ol (CHEBI:178594) is a steroid (CHEBI:35341)
IUPAC Name
(1S,4S,6S,9R,10R,13S,14S,17S)-10,14-dimethyl-9-[(2R)-6-methylheptan-2-yl]-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol
Manual Xref Database
LMST01010252 LIPID MAPS
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