Metabolite 25-hydroxyvitamin D

Name

25-hydroxyvitamin D

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

A288AR3C9H

CAS number

Not Available

Weight

Average: 412.658
Monoisotopic: 412.334130657

Chemical Formula

C₂₈H₄₄O₂

InChI Key

KJKIIUAXZGLUND-ICCVIKJNSA-N

InChI

InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

IUPAC Name

(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

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\[C@H](C)C(C)(C)O

Reactions

Ergocalciferol

25-hydroxyvitamin D
- 25-hydroxyvitamin D
  
  Calcitrol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h2b-0279100000-2b5c17a5c4d3a1f8b8f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0001900000-7742dac0d895f89ad856
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dr-0209600000-cd86ea904ee4286eb231
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5i-5898100000-bcd6fea9134326d96b68
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02tc-1409000000-b40658116ea40992ee59
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00yi-7975000000-8f289c0757c20f880f5e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.0117	predicted	DeepCCS 1.0 (2019)
[M+H]+	213.13646	predicted	DeepCCS 1.0 (2019)
[M+Na]+	219.049	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 4648529
ChEBI: 86319
ZINC: ZINC000006665108
Wikipedia: Calcifediol

Predicted Properties

Property	Value	Source
Water Solubility	0.00204 mg/mL	ALOGPS
logP	6.53	ALOGPS
logP	5.66	Chemaxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.38	Chemaxon
pKa (Strongest Basic)	-0.85	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	40.46 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	130.65 m³·mol^-1	Chemaxon
Polarizability	51.45 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 25-hydroxyvitamin D

Structure for 25-hydroxyvitamin D

Collision Cross Sections (CCS)