Structure Database (LMSD)
Systematic Name
9-[2-[4-carboxybuta-1E,3E-dienyl]phenyl]nona-2E,4E,6E,8E-tetraenoic acid
Synonyms
LM ID
LMFA01170163
Formula
Exact Mass
Calculate m/z
322.12051
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Streptomyces
(#2593676)
Actinomycetes
(#1760)
Novel polyene carboxylic acids from Streptomyces.,
J Nat Prod, 2004
J Nat Prod, 2004
Pubmed ID:
15387680
String Representations
InChiKey (Click to copy)
KHEQKZOGJQXJFQ-JQIYXNCASA-N
InChi (Click to copy)
InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)/b3-1+,4-2+,11-5+,14-9+,15-6+,16-10+
SMILES (Click to copy)
C1(=C(C=C/C=C/C(=O)O)C=CC=C1)C=C/C=C/C=C/C=C/C(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
1
Aromatic Rings
1
Rotatable Bonds
8
Van der Waals Molecular Volume
337.42
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.11
Molar Refractivity
96.34
Admin
Created at
28th Oct 2024
Updated at
28th Oct 2024