Structure Database (LMSD)

Common Name
erythro-6,8-Heptacosanediol
Systematic Name
heptacosane-6,8-diol
Synonyms
LM ID
LMFA05000655
Formula
C27H56O2
Exact Mass
Calculate m/z
412.42803
Sum Composition
FOH 27:0;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)
VOOVQMDKNDAOJU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

Other Databases

HMDB ID
HMDB0041071
PubChem CID
10387002

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 493.24
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 9.29
Molar Refractivity 130.58

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Created at
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Updated at
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