Structure Database (LMSD)

Common Name
Ficulinic acid B
Systematic Name
2-heptyl-12-oxo-13E-heneicosenoic acid
Synonyms
LM ID
LMFA01060207
Formula
C28H52O3
Exact Mass
Calculate m/z
436.391645
Sum Composition
FA 28:2;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
LMKTZOYZOYTOMH-HIXSDJFHSA-N
InChi (Click to copy)
InChI=1S/C28H52O3/c1-3-5-7-9-11-16-20-24-27(29)25-21-17-13-10-12-15-19-23-26(28(30)31)22-18-14-8-6-4-2/h20,24,26H,3-19,21-23,25H2,1-2H3,(H,30,31)/b24-20+
SMILES (Click to copy)
C(C(CCCCCCC)CCCCCCCCCC(=O)/C=C/CCCCCCC)(=O)O

Other Databases

PubChem CID
6438485

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 511.41
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 9.04
Molar Refractivity 133.58

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Updated at
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