vitamin D2 glucosiduronate
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Basic information
- CAS
57803-96-0- Standard SMILES
C=C1CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C/C1=C\C=C1/CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C- InChIKey
NLCXHIGBBJLZMX-LZDKXBRASA-N- Molecular formula
- C34H52O7
- Average molar mass
- 572.8 g/mol
- Monoisotopic mass
- 572.37130399
Overview
Vitamin D2 glucosiduronate is a vitamin D.
Names & identifiers
- Preferred name
- vitamin D2 glucosiduronate
- IUPAC
- (2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
- English name
- vitamin D2 glucosiduronate
- Molecular formula
- C34H52O7
- Molecular weight
- 572.77
Names & synonyms
Vitamin D2 glucosiduronate57803-96-0vitamin D2 3 beta-glucosiduronatebeta-D-Glucopyranosiduronic acid, (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ylRefChem:194526(5Z,7E,22E)-(3S,24S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-glucosiduronateVitamin D2 3-glucuronideVitamin D2 3beta-glucosiduronate(2S,3S,4S,5R,6R)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acidSCHEMBL29934550CHEBI:186828(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-yl-beta-D-Glucopyranosiduronic acid
Show more names
β-D-Glucopyranosiduronic acid, (1S,3Z)-4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E)-1,4,5-trimethyl-2-hexen-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]cyclohexyl
(2S,3S,4S,5R,6R)-6-(((S,Z)-3-(2-((1R,3aS,7aR,E)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidNS00116381(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-yl-beta-delta-Glucopyranosiduronic acid
Properties
Computed structural propertiesFilling in
- XLogP
- 6.1
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,040
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 706.732 · 706.732±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.173 · 1.173±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.817 · 2.817±0.70(predicted)
Chemistry & industry
Pharmacology
Metabolism/MetabolitesVitamin D2 3-glucuronide is a known human metabolite of Vitamin D2.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Additional notes
DefinitionChEBI: Vitamin D2 glucosiduronate is a vitamin D.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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