CHEBI:191266 - (6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 (6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct
ChEBI ID CHEBI:191266
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H34O4S
Net Charge 0
Average Mass 394.570
Monoisotopic Mass 394.21778
InChI InChI=1S/C22H34O4S/c1-14(12-23)19-7-8-20-15(4-3-9-22(19,20)2)10-21-18-11-17(24)6-5-16(18)13-27(21,25)26/h10,14,17,19-21,23-24H,3-9,11-13H2,1-2H3/b15-10+/t14-,17+,19-,20+,21?,22-/m1/s1
InChIKey ZMPGFJMASMWZRK-RMZXUFQGSA-N
SMILES S1(=O)(=O)C(\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CO)C)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in hTERT-RPE1 cell (BTO:0004790). See: MetaboLights Study
ChEBI Ontology
Outgoing (6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct (CHEBI:191266) is a organosulfur heterocyclic compound (CHEBI:38106)
IUPAC Name
(5S)-3-[(E)-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol
Manual Xrefs Databases
7826212 ChemSpider
LMST03020012 LIPID MAPS
View more database links