Structure Database (LMSD)

Common Name
D-Mycoceranic acid
Systematic Name
2,4,6-trimethyl-octacosanoic acid
Synonyms
  • Mycocerosic acid
  • Phthianoic acid
LM ID
LMFA01020027
Formula
C31H62O2
Exact Mass
Calculate m/z
466.47498
Sum Composition
FA 31:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
YDTQWDHOFAHJMF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C31H62O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(2)26-29(3)27-30(4)31(32)33/h28-30H,5-27H2,1-4H3,(H,32,33)
SMILES (Click to copy)
C(CCCCCCCC(C)CC(C)CC(C)C(=O)O)CCCCCCCCCCCCCC

Other Databases

LIPIDBANK ID
DFA0252
PubChem CID
5282611

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 559.80
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.97
Molar Refractivity 146.99

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Created at
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Updated at
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