Metabolite 24(R),25dihydroxyvitamin D

Name

24(R),25dihydroxyvitamin D

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 414.63
Monoisotopic: 414.313395212

Chemical Formula

C₂₇H₄₂O₃

InChI Key

NQYKUNLOUXZDEN-NRYKWOICSA-N

InChI

InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h9-11,15,19,22-25,28-30H,1,6-8,12-14,16-17H2,2-5H3/b15-9+,20-10+,21-11-/t19-,22+,23-,24+,25+,27-/m1/s1

IUPAC Name

(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-methylhept-4-ene-2,3-diol

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](O)C(C)(C)O

Reactions

Ergocalciferol

24(R),25dihydroxyvitamin D

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0129000000-d20e0f30c183e29004b2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dj-0008900000-d4d0ea3ad25f2b0fc173
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ds-1109300000-52c673f7377944a88fcb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ar0-3947100000-598efd70ae801e1ad295
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-07i6-2419000000-7801b048dc72055c2ed7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-0869000000-7257d97d3c0f7d7eda4e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	210.49515	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.63168	predicted	DeepCCS 1.0 (2019)
[M+Na]+	218.5442	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 4446791
ZINC: ZINC000033820652

Predicted Properties

Property	Value	Source
Water Solubility	0.00947 mg/mL	ALOGPS
logP	5.16	ALOGPS
logP	4.37	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.56	Chemaxon
pKa (Strongest Basic)	-1.3	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	127.38 m³·mol^-1	Chemaxon
Polarizability	50.44 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 24(R),25dihydroxyvitamin D

Structure for 24(R),25dihydroxyvitamin D

Collision Cross Sections (CCS)