CHEBI:191281 - (6R)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct

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ChEBI Name (6R)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct
ChEBI ID CHEBI:191281
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C35H49N3O3
Net Charge 0
Average Mass 559.795
Monoisotopic Mass 559.37739
InChI InChI=1S/C35H49N3O3/c1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)20-32-29-21-28(39)16-15-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h5-7,13-14,20,23-24,28,30-32,39H,8-12,15-19,21-22H2,1-4H3/b25-20+/t24-,28+,30-,31+,32-,35-/m1/s1
InChIKey UBHUZZQIZUIHDG-RNINWXKUSA-N
SMILES O[C@@H]1CC=2[C@H](N3N(CC2CC1)C(=O)N(C3=O)C4=CC=CC=C4)\C=C/5\[C@]6([C@@]([C@](CC6)([C@@H](CCCC(C)C)C)[H])(CCC5)C)[H]
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in hTERT-RPE1 cell (BTO:0004790). 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 D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct (CHEBI:191281) is a vitamin D (CHEBI:27300)
IUPAC Name
(5R,7S)-5-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione
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7826579 ChemSpider
LMST03020536 LIPID MAPS
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