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CHEBI:168604 - 1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorcholecalciferol

ChEBI IDCHEBI:168604
ChEBI Name1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorcholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40O2
Net Charge0
Average Mass420.637
Monoisotopic Mass420.30283
SMILES[H][C@@]12CC[C@]([H])([C@H](C)Cc3cccc(C)c3)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
InChIInChI=1S/C29H40O2/c1-19-7-5-8-22(15-19)16-20(2)26-12-13-27-23(9-6-14-29(26,27)4)10-11-24-17-25(30)18-28(31)21(24)3/h5,7-8,10-11,15,20,25-28,30-31H,3,6,9,12-14,16-18H2,1-2,4H3/b23-10+,24-11-/t20-,25-,26-,27+,28+,29-/m1/s1
InChIKeyBEYXEXVZPQAKRU-VKCKWODRSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorcholecalciferol (CHEBI:168604) is a vitamin D (CHEBI:27300)
IUPAC Name 
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-1-(3-methylphenyl)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual XrefsDatabases
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