Metabolite 20-hydroxyvitamin D

Name

20-hydroxyvitamin D

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 412.658
Monoisotopic: 412.334130657

Chemical Formula

C₂₈H₄₄O₂

InChI Key

NPDKDCMUHYYSBB-AOZSTEFXSA-N

InChI

InChI=1S/C28H44O2/c1-19(2)20(3)9-11-22(5)28(30)17-15-26-23(8-7-16-27(26,28)6)12-13-24-18-25(29)14-10-21(24)4/h9,11-13,19-20,22,25-26,29-30H,4,7-8,10,14-18H2,1-3,5-6H3/b11-9+,23-12+,24-13-/t20-,22+,25-,26-,27-,28-/m0/s1

IUPAC Name

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

SMILES

[H][C@@]12CC[C@](O)([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]1(C)CCC\C2=C/C=C1/C[C@@H](O)CCC1=C

Reactions

Ergocalciferol

20-hydroxyvitamin D

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0imi-0039100000-a52bb30c924143f0ceeb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0001900000-2ea4224ebeb2adaff868
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-5559200000-4f1d1b53f2956a443f86
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-1982800000-9ebc00003a8d4f38f3be
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0i03-2339000000-fdb41fc87054af0a6e1b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05q9-8849000000-d9a7bab66a6b3a08d135

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	209.88087	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.11986	predicted	DeepCCS 1.0 (2019)
[M+Na]+	218.03236	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00217 mg/mL	ALOGPS
logP	6.47	ALOGPS
logP	5.97	Chemaxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.38	Chemaxon
pKa (Strongest Basic)	0.14	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	130.34 m³·mol^-1	Chemaxon
Polarizability	51.41 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 20-hydroxyvitamin D

Structure for 20-hydroxyvitamin D

Collision Cross Sections (CCS)