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CHEBI:230558 - (6r)-1alpha,25-dihydroxyvitamin d3 6,19-sulfur dioxide adduct / (6r)-1alpha,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct

Default Structure
ChEBI IDCHEBI:230558
ChEBI Name(6r)-1alpha,25-dihydroxyvitamin d3 6,19-sulfur dioxide adduct / (6r)-1alpha,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O5S
Net Charge0
Average Mass480.711
Monoisotopic Mass480.29095
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CS3(=O)=O)[C@@H](O)C[C@H](O)C4)CCC[C@]12C
InChIInChI=1S/C27H44O5S/c1-17(7-5-11-26(2,3)30)22-9-10-23-18(8-6-12-27(22,23)4)13-25-20-14-19(28)15-24(29)21(20)16-33(25,31)32/h13,17,19,22-25,28-30H,5-12,14-16H2,1-4H3/b18-13+/t17-,19-,22-,23+,24+,25-,27-/m1/s1
InChIKeyBFYSIYCQJUMTBY-RGMWDDHCSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
ChEBI Ontology
Outgoing Relation(s)
(6r)-1alpha,25-dihydroxyvitamin d3 6,19-sulfur dioxide adduct / (6r)-1alpha,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct (CHEBI:230558) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(1R,4S,6R)-1-[(E)-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-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-benzothiophene-4,6-diol
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