Structure Database (LMSD)

Common Name
31-hydroxy-4Z,18Z,29E-tritriacontatrien-2,32-diynoic acid
Systematic Name
31-hydroxy-4Z,18Z,29E-tritriacontatrien-2,32-diynoic acid
Synonyms
LM ID
LMFA01031127
Formula
C33H52O3
Exact Mass
Calculate m/z
496.391645
Sum Composition
FA 33:7;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Oceanapia (#283402)
Demospongiae (#6042)
Fatty acids, fatty acid analogues and their derivatives,
Nat Prod Rep, 1998

String Representations

InChiKey (Click to copy)
IFPTUQDJYQOXAI-JGVVYTLBSA-N
InChi (Click to copy)
InChI=1S/C33H52O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,6,8,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/b8-6-,27-25-,30-28+
SMILES (Click to copy)
C(C#C/C=C\CCCCCCCCCCCC/C=C\CCCCCCCCC/C=C/C(O)C#C)(=O)O

Other Databases

CHEBI ID
193426
PubChem CID
10074567

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 584.71
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.22
Molar Refractivity 155.14

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Updated at
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