Metabolite beta-ergocalciferol

Name

beta-ergocalciferol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 396.659
Monoisotopic: 396.339216037

Chemical Formula

C₂₈H₄₄O

InChI Key

MECHNRXZTMCUDQ-PNXBIAHGSA-N

InChI

InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25+,26+,27-,28+/m0/s1

IUPAC Name

(1R,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-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

Reactions

Ergocalciferol

beta-ergocalciferol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0069000000-8afa48fe45266d46e02a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-5a7d5c4a0dd1503abbe6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0109000000-6ec0397493871a75b499
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0019-7769000000-7eb785df0b60fb50b6f9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ug0-1419000000-85c3958a7db38c9e01f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fsr-6797000000-38abbfcc844dc6899441

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.8858	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.14137	predicted	DeepCCS 1.0 (2019)
[M+Na]+	213.05388	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 5022914

Predicted Properties

Property	Value	Source
Water Solubility	0.000433 mg/mL	ALOGPS
logP	7.59	ALOGPS
logP	7.05	Chemaxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.38	Chemaxon
pKa (Strongest Basic)	-1.3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	1	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	20.23 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	128.89 m³·mol^-1	Chemaxon
Polarizability	50.91 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	Yes	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite beta-ergocalciferol

Structure for beta-ergocalciferol

Collision Cross Sections (CCS)