Structure Database (LMSD)

Common Name
1alpha,25-Dihydroxy-2alpha-(3-hydroxypropyl)vitamin D3
Systematic Name
(5Z,7E)-(1S,2S,3R)-2-(3-hydroxy-propyl)-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol
Synonyms
LM ID
LMST03020626
Formula
C30H50O4
Exact Mass
Calculate m/z
474.37091
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
QOVWEUHJARWCDV-RQSRSJTKSA-N
InChi (Click to copy)
InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h12-13,20,24-28,31-34H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25-,26+,27-,28-,30-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)C)CC[C@@]\23[H])/C(=C)[C@@H](O)[C@@H](CCCO)[C@@H]1O

Other Databases

PubChem CID
10062746
PDB ID
O1C

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 517.72
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 6.85
Molar Refractivity 141.26

Admin

Created at
-
Updated at
-