Structure Database (LMSD)

Common Name
24-Dehydroprevitamin D3
Systematic Name
(4E,6Z,8Z)-(1R)-4-methyl-9,10-seco-4(5),6,8,24-cholestatetraen-1-ol
Synonyms
LM ID
LMST03020665
Formula
C27H42O
Exact Mass
Calculate m/z
382.323565
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)
NBMBTEIQSCVAHQ-UMHODALSSA-N
InChi (Click to copy)
InChI=1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,10,12-13,21,24-26,28H,6-7,9,11,14-18H2,1-5H3/b13-12-/t21-,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]([H])([C@]([H])(C)CC/C=C(\C)/C)CC[C@@]2([H])C(/C=C\C2=C(C)CC[C@@H](O)C2)=C1

Other Databases

CHEBI ID
193235
PubChem CID
11970180

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 436.81
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.83
Molar Refractivity 121.68

Admin

Created at
-
Updated at
-