Metabolite Calcitrol

Name

Calcitrol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 428.657
Monoisotopic: 428.329045277

Chemical Formula

C₂₈H₄₄O₃

InChI Key

ZGLHBRQAEXKACO-ZUDASBLMSA-N

InChI

InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26?,28-/m1/s1

IUPAC Name

(1R,5Z)-5-{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-methylidenecyclohexane-1,3-diol

SMILES

[H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CC(O)C1=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	splash10-014i-0195200000-1f2b25a6d9b6f583a666
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0100900000-e07491574f04f1f9afba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zi0-1109400000-9cb203fd04a496957e83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2195000000-42db99ad7114ae209de4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pc0-2509100000-68c26d6f28f4c9b6a3cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02n9-5892000000-af34c9ccfebc4c4184c9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	215.46814	predicted	DeepCCS 1.0 (2019)
[M+H]+	217.60774	predicted	DeepCCS 1.0 (2019)
[M+Na]+	223.52025	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 4942376
Wikipedia: Calcitriol

Predicted Properties

Property	Value	Source
Water Solubility	0.00703 mg/mL	ALOGPS
logP	5.45	ALOGPS
logP	4.35	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.39	Chemaxon
pKa (Strongest Basic)	-1	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	60.69 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	132.12 m³·mol^-1	Chemaxon
Polarizability	52.26 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Calcitrol

Structure for Calcitrol

Collision Cross Sections (CCS)