Structure Database (LMSD)

Common Name
22-methyl-5Z,9Z-triacontadienoic acid
Systematic Name
22-methyl-5Z,9Z-triacontadienoic acid
Synonyms
LM ID
LMFA01020414
Formula
C31H58O2
Exact Mass
Calculate m/z
462.44368
Sum Composition
FA 31:2
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]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ircinia felix (#275432)
Demospongiae (#6042)
Fatty acids, fatty acid analogues and their derivatives,
Nat Prod Rep, 1998

String Representations

InChiKey (Click to copy)
YLYYCNNPOMROGW-VSEGLXAPSA-N
InChi (Click to copy)
InChI=1S/C31H58O2/c1-3-4-5-6-21-24-27-30(2)28-25-22-19-17-15-13-11-9-7-8-10-12-14-16-18-20-23-26-29-31(32)33/h10,12,18,20,30H,3-9,11,13-17,19,21-29H2,1-2H3,(H,32,33)/b12-10-,20-18-
SMILES (Click to copy)
C(CCC/C=C\CC/C=C\CCCCCCCCCCCC(C)CCCCCCCC)(=O)O

Other Databases

PubChem CID
131839739

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 554.52
Topological Polar Surface Area 37.3
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 10.81
Molar Refractivity 146.94

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Created at
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Updated at
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