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

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ChEBI Name (10e)-19-(3-carboxylpropyl)vitamin d3 / (10e)-19-(3-carboxylpropyl)cholecalciferol
ChEBI ID CHEBI:229904
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H50O3
Net Charge 0
Average Mass 470.738
Monoisotopic Mass 470.37600
InChI InChI=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
InChIKey AVESXZIXJGDLRC-LVAGTQQESA-N
SMILES O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(C)C)C)(CCC2)C)\C(\CC1)=C\CCCC(O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). 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 (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
Manual Xrefs Databases
7826536 ChemSpider
LMST03020493 LIPID MAPS
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