Structure Database (LMSD)

Common Name
(S)-25-Hydroxy-14,16-hentriacontanedione
Systematic Name
25-hydroxyhentriacontane-14,16-dione
Synonyms
LM ID
LMFA05000567
Formula
C31H60O3
Exact Mass
Calculate m/z
480.454245
Sum Composition
FOH 31:2;O2
Status
Curated
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)
MBWYKVFQDJGFDD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C31H60O3/c1-3-5-7-9-10-11-12-13-14-18-22-26-30(33)28-31(34)27-23-19-16-15-17-21-25-29(32)24-20-8-6-4-2/h29,32H,3-28H2,1-2H3
SMILES (Click to copy)
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC(O)CCCCCC

Other Databases

HMDB ID
HMDB0032125
PubChem CID
537150

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 565.95
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 9.95
Molar Refractivity 147.92

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Updated at
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