Bovine Metabolome Database: Showing metabocard for (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (BMDB0010361)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:05:06 UTC

Update Date

2020-05-11 20:25:27 UTC

BMDB ID

BMDB0010361

Secondary Accession Numbers

BMDB10361

Metabolite Identification

Common Name

(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)

Description

(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(b-glucuronide)	Generator
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(β-glucuronide)	Generator
(23S)-23,25-Dihdroxy-24-oxovitamine D3 23-(beta-glucuronoside)	HMDB
(23S)-23,25-Dihydroxy-24-oxocholecalciferol 23-(beta-glucuronide)	HMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(beta-glucuronide)	HMDB
(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-Cholestatriene-3,23,25-triol 23-D-glucuronide	HMDB
(5Z,7E)-(3S,23S)-24-oxo-9,10-seco-5,7,10(19)-Cholestatriene-3,23,25-triol 23-delta-glucuronide	HMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(b-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(b-glucuronide)	Generator, HMDB
(23S)-23,25-Dihydroxy-24-oxovitamin D3 23-(β-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(β-glucuronide)	Generator, HMDB

Chemical Formula

C₃₃H₅₀O₁₀

Average Molecular Weight

606.7441

Monoisotopic Molecular Weight

606.34039782

IUPAC Name

(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](OC1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O)(C)C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

InChI Identifier

InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1

InChI Key

USYNZBLVOOXNSN-ARRWHRBTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Acyloin
Hydroxy acid
Monosaccharide
Fatty acyl
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary alcohol
Secondary alcohol
Ketone
Acetal
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Glucuronides (LMST05010020 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Cytoplasm
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.73	ALOGPS
logP	2.82	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.37 m³·mol⁻¹	ChemAxon
Polarizability	66.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-8110090000-75fe330cad02f617821b	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01q9-4920024000-d22139e77e0bf287dc8f	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_7) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_11) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_12) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_13) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_14) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_15) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_17) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q0-0102982000-a7052aa4b3899796d6d2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-1306930000-2149ca3525ad91ac49d9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03gl-2329500000-6675b5d430caf8a23360	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bti-4400897000-9629255a3160bd532ab1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-2306890000-b7083c2ea5e67ab8cc53	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ti-9303700000-cb0c5266b778f839f61f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-059i-0672897000-97f52dc1eee9de5e0619	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-0596101000-bffd279bc84e678cd120	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01di-0963300000-5c2aa7b350dcb314c532	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0201349000-975c7128496b11709040	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4603911000-0114e6ed9aba8da91276	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01tc-2104910000-ffdf33d823be3f14828a	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Cytoplasm
Membrane

Biospecimen Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Kidney	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0010361

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112156

KNApSAcK ID

Not Available

Chemspider ID

7826573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9547634

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (BMDB0010361)

Structure for BMDB0010361 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))