Metabolite 25-Hydroxyvitamin D2 25-(beta-glucuronide)

Name

25-Hydroxyvitamin D2 25-(beta-glucuronide)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 588.7719
Monoisotopic: 588.36621864

Chemical Formula

C₃₄H₅₂O₈

InChI Key

MWEHQOJAQKGFMP-IZMSGZPRSA-N

InChI

InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37)30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,27+,28+,29-,30+,32?,34-/m1/s1

IUPAC Name

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

SMILES

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

Reactions

Vitamin D

25-Hydroxyvitamin D2-25-glucuronide
- 25-Hydroxyvitamin D2-25-glucuronide
  
  25-Hydroxyvitamin D2 25-(beta-glucuronide)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0kmi-7227190000-96b4d6a232fa62fc4f81
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fms-0558290000-6635e692ac70cdbe31c2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0100090000-e7f1e2d0c3f67f3b8486
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00n0-1600390000-c6adc5ed475a6ede1e36
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002k-3923140000-c08097f7664c1c823d1c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0914440000-2f1c409b345d963f65d9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02t9-9802670000-9f08eaf413e7bf15cf86

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	266.3606879	predicted	DarkChem Lite v0.1.0
[M-H]-	233.41847	predicted	DeepCCS 1.0 (2019)
[M+H]+	268.3349879	predicted	DarkChem Lite v0.1.0
[M+H]+	235.31389	predicted	DeepCCS 1.0 (2019)
[M+Na]+	267.2411879	predicted	DarkChem Lite v0.1.0
[M+Na]+	241.45642	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0010360
ChemSpider: 7826200
ChEBI: 166753

Predicted Properties

Property	Value	Source
Water Solubility	0.0107 mg/mL	ALOGPS
logP	4.55	ALOGPS
logP	4.21	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.71	Chemaxon
pKa (Strongest Basic)	-1.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	136.68 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	162.93 m³·mol^-1	Chemaxon
Polarizability	66.6 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 25-Hydroxyvitamin D2 25-(beta-glucuronide)

Structure for 25-Hydroxyvitamin D2 25-(beta-glucuronide)

Collision Cross Sections (CCS)