Structure Database (LMSD)

H H H OH HO
Common Name
(24R)-24-hydroxyvitamin D3 / (24R)-24-hydroxycholecalciferol
Systematic Name
(5Z,7E)-(3S,24R)-9,10-seco-5,7,10(19)-cholestatriene-3,24-diol
Synonyms
LM ID
LMST03020244
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
SNOXQOOPUCMFPS-IBLPRGGXSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-18(2)26(29)15-9-20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-8-19(22)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24-,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CC[C@@H](O)C(C)C)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
VVD0271
PubChem CID
5283729

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 448.24
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.16
Molar Refractivity 123.60

Admin

Created at
-
Updated at
-