1alpha,25-dihydroxy-23-thiavitamin D3 (CHEBI:185760)

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CHEBI:185760 - 1alpha,25-dihydroxy-23-thiavitamin D3

ChEBI ID	CHEBI:185760
ChEBI Name	1alpha,25-dihydroxy-23-thiavitamin D3
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H42O3S
Net Charge	0
Average Mass	434.686
Monoisotopic Mass	434.28547
SMILES	[H][C@@]12CCC(C(C)CSCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1/C[C@@H](O)C[C@H](O)C1=C
InChI	InChI=1S/C26H42O3S/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9+/t17?,21-,22?,23+,24+,26-/m1/s1
InChIKey	QNEWRBHWHUMBFL-SCAFWPSGSA-N

Species of Metabolite	Component	Source	Comments
Mus musculus (ncbitaxon:10090)	feces (BTO:0000440)	MetaboLights (MTBLS3750)	Strain: C57BL/6 Mouse [NCIT:C14424]

Roles Classification

Biological Role:

fat-soluble vitamin (role) Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.

ChEBI Ontology

Outgoing Relation(s)
	1alpha,25-dihydroxy-23-thiavitamin D3 (CHEBI:185760) is a vitamin D (CHEBI:27300)

IUPAC Name
(1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[1-(2-hydroxy-2-methylpropyl)sulanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Manual Xrefs	Databases
4944198	ChemSpider

Registry Numbers	Sources
CAS:87480-00-0	ChemIDplus