CHEBI:192164 - 7-Dehydrocholesterol 5,6-oxide

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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 7-Dehydrocholesterol 5,6-oxide
ChEBI ID CHEBI:192164
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H44O2
Net Charge 0
Average Mass 400.647
Monoisotopic Mass 400.33413
InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1
InChIKey HQJPDAPYXZGRSF-RMXJHBPESA-N
SMILES O1[C@@]23[C@@]([C@@]4(C([C@]5([C@@]([C@](CC5)([C@@H](CCCC(C)C)C)[H])(CC4)C)[H])=C[C@@]12[H])[H])(CC[C@H](O)C3)C
Metabolite of Species Details
Marine plankton environmental sample (NCBI:txid632957) Found in endometabolome (MTBLS:000125). See: MetaboLights Study
ChEBI Ontology
Outgoing 7-Dehydrocholesterol 5,6-oxide (CHEBI:192164) is a cholestanoid (CHEBI:50401)
IUPAC Name
(1S,2R,5S,7S,9R,12R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
Manual Xrefs Databases
111932 ChemSpider
LMST03020672 LIPID MAPS
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Registry Number Type Source
95841-71-7 CAS Registry Number ChemIDplus