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

ChEBI IDCHEBI:191281
ChEBI Name(6R)-vitamin D3 6,19-(4-phenyl-1,2,4-triazoline-3,5-dione) adduct
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H49N3O3
Net Charge0
Average Mass559.795
Monoisotopic Mass559.37739
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]1(C)CCC/C2=C\[C@@H]1C2=C(CC[C@H](O)C2)Cn2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=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
InChIKeyUBHUZZQIZUIHDG-RNINWXKUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) hTERT-RPE1 cell (BTO:0004790) MetaboLights (MTBLS682)
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)
(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
Manual XrefsDatabases
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