Structure Database (LMSD)

Systematic Name
7-[2-[4-carboxybuta-1E,3E-dienyl]phenyl]hepta-2E,4E,6Z-trienoic acid
Synonyms
LM ID
LMFA01170165
Formula
C18H16O4
Exact Mass
Calculate m/z
296.10486
Sum Composition
FA 18:10;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Streptomyces (#2593676)
Actinomycetes (#1760)
Novel polyene carboxylic acids from Streptomyces.,
J Nat Prod, 2004
Pubmed ID: 15387680

String Representations

InChiKey (Click to copy)
OJMDEDLCJJPJFR-PZYDCVNFSA-N
InChi (Click to copy)
InChI=1S/C18H16O4/c19-17(20)13-4-2-1-3-9-15-10-5-6-11-16(15)12-7-8-14-18(21)22/h1-14H,(H,19,20)(H,21,22)/b2-1+,9-3-,12-7+,13-4+,14-8+
SMILES (Click to copy)
C1(=C(C=C/C=C/C(=O)O)C=CC=C1)C=C/C=C/C=C/C(=O)O

Other Databases

PubChem CID
9839140

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 1
Rotatable Bonds 7
Van der Waals Molecular Volume 305.46
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.55
Molar Refractivity 87.20

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Created at
28th Oct 2024
Updated at
28th Oct 2024