CHEBI:169923 - (6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct

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ChEBI Name (6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct
ChEBI ID CHEBI:169923
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O3S
Net Charge 0
Average Mass 460.720
Monoisotopic Mass 460.30112
InChI InChI=1S/C28H44O3S/c1-18(2)19(3)8-9-20(4)25-12-13-26-21(7-6-14-28(25,26)5)15-27-24-16-23(29)11-10-22(24)17-32(27,30)31/h8-9,15,18-20,23,25-27,29H,6-7,10-14,16-17H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27+,28+/m0/s1
InChIKey LYTLCKCMCADGOA-BXKIDZFASA-N
SMILES S1(=O)(=O)[C@H](\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Biological Role(s): 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.
(via vitamin D )
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ChEBI Ontology
Outgoing (6R)-vitamin D2 6,19-sulfur dioxide adduct / (6R)-ergocalciferol 6,19-sulfur dioxide adduct (CHEBI:169923) is a vitamin D (CHEBI:27300)
IUPAC Name
(3R,5S)-3-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-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
7826177 ChemSpider
LMST03010034 LIPID MAPS
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