Structure Database (LMSD)

Common Name
Lumisterol 3
Systematic Name
Synonyms
LM ID
LMST01010247
Formula
C27H44O
Exact Mass
Calculate m/z
384.339215
Sum Composition
ST 27:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
UCTLRSWJYQTBFZ-XMVWLVNMSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25-,26-,27-/m1/s1
SMILES (Click to copy)
C12=CC=C3C[C@@H](O)CC[C@@]3(C)[C@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]21[H]

Other Databases

HMDB ID
HMDB0006505
CHEBI ID
166836
PubChem CID
111049
Cayman ID
34269

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 429.73
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.60
Molar Refractivity 119.54

Admin

Created at
-
Updated at
-