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CHEBI:229904 - (10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol

Default Structure
ChEBI IDCHEBI:229904
ChEBI Name(10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H50O3
Net Charge0
Average Mass470.738
Monoisotopic Mass470.37600
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)CC/C3=C\CCCC(=O)O)CCC[C@]12C
InChIInChI=1S/C31H50O3/c1-22(2)9-7-10-23(3)28-18-19-29-25(12-8-20-31(28,29)4)14-15-26-21-27(32)17-16-24(26)11-5-6-13-30(33)34/h11,14-15,22-23,27-29,32H,5-10,12-13,16-21H2,1-4H3,(H,33,34)/b24-11+,25-14+,26-15-/t23-,27+,28-,29+,31-/m1/s1
InChIKeyAVESXZIXJGDLRC-LVAGTQQESA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS9087)
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)
(10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol (CHEBI:229904) is a vitamin D (CHEBI:27300)
IUPAC Name 
(5E)-5-[(2Z,4S)-2-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-hydroxycyclohexylidene]pentanoic acid
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