Structure Database (LMSD)

Common Name
isotachysterol3
Systematic Name
(6E)-(3S)-9,10-seco-5(10),6,8(14)-cholestatrien-3-ol
Synonyms
LM ID
LMST03020224
Formula
C27H44O
Exact Mass
Calculate m/z
384.339215
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)
ZPZNWLRQHDLNNV-QVEMQNNUSA-N
InChi (Click to copy)
InChI=1S/C27H44O/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/h12-13,19,21,24-25,28H,6-11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,27-/m1/s1
SMILES (Click to copy)
C1C(C)=C(/C=C/C2=C3CC[C@@]([H])([C@@]3(C)CCC2)[C@]([H])(C)CCCC(C)C)C[C@@H](O)C1

Other Databases

LIPIDBANK ID
VVD0243
PubChem CID
5283714
Cayman ID
35751

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 439.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.05
Molar Refractivity 121.77

Admin

Created at
-
Updated at
-