AFCDB: (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (FDB112156)

Record Information

Version

1.0

Creation date

2020-04-20 17:17:04 UTC

Update date

2020-04-21 18:01:43 UTC

Primary ID

FDB112156

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.082 g/L	ALOGPS
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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C33H50O10

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

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

Isomeric SMILES

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

Average Molecular Weight

606.7441

Monoisotopic Molecular Weight

606.34039782

Classification

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

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-8110090000-75fe330cad02f617821b	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01q9-4920024000-d22139e77e0bf287dc8f	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide), TMS_2_17, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q0-0102982000-a7052aa4b3899796d6d2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-1306930000-2149ca3525ad91ac49d9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03gl-2329500000-6675b5d430caf8a23360	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bti-4400897000-9629255a3160bd532ab1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-2306890000-b7083c2ea5e67ab8cc53	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ti-9303700000-cb0c5266b778f839f61f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-059i-0672897000-97f52dc1eee9de5e0619	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-0596101000-bffd279bc84e678cd120	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01di-0963300000-5c2aa7b350dcb314c532	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0201349000-975c7128496b11709040	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4603911000-0114e6ed9aba8da91276	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01tc-2104910000-ffdf33d823be3f14828a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (FDB112156)

Structure for FDB112156 ((23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide))