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

Name

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

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 606.7441
Monoisotopic: 606.34039782

Chemical Formula

C₃₃H₅₀O₁₀

InChI Key

USYNZBLVOOXNSN-ARRWHRBTSA-N

InChI

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

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

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

Reactions

Cholecalciferol

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

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-8110090000-75fe330cad02f617821b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0c0a-0041393000-11a180c58bb89de0805c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0100039000-835788975c0abaffef62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0988222000-2444945c12d37a54f763
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9700283000-4161f33f7aa3eb270c32
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0m05-0978784000-5633d23caf38b8213cd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gc0-2300190000-ff5dc9a024e8f991d03e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	267.8736275	predicted	DarkChem Lite v0.1.0
[M-H]-	238.2787	predicted	DeepCCS 1.0 (2019)
[M+H]+	268.7918275	predicted	DarkChem Lite v0.1.0
[M+H]+	240.13264	predicted	DeepCCS 1.0 (2019)
[M+Na]+	269.4792275	predicted	DarkChem Lite v0.1.0
[M+Na]+	246.33138	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010361
ChemSpider: 7826573
ChEBI: 180774

Predicted Properties

Property	Value	Source
Water Solubility	0.0817 mg/mL	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	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

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

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

Collision Cross Sections (CCS)