Structure Database (LMSD)

Common Name
erythro-6,8-Nonacosanediol
Systematic Name
nonacosane-6,8-diol
Synonyms
LM ID
LMFA05000656
Formula
C29H60O2
Exact Mass
Calculate m/z
440.45933
Sum Composition
FOH 29:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
DAGYDJHSDMRWJX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3
SMILES (Click to copy)
C(C)CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

Other Databases

HMDB ID
HMDB0041067
CHEBI ID
184752
PubChem CID
130335

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 527.84
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.07
Molar Refractivity 139.81

Admin

Created at
-
Updated at
-