Structure Database (LMSD)

Common Name
Antibiotic LA-1
Systematic Name
9-oxo-2Z,4,5,7Z-decatetraenoic acid
Synonyms
LM ID
LMFA01031130
Formula
C10H10O3
Exact Mass
Calculate m/z
178.062995
Sum Composition
FA 10:5;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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
WLUIOVBNENBQAH-SFECMWDFSA-N
InChi (Click to copy)
InChI=1S/C10H10O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h3-8H,1H3,(H,12,13)/b7-5-,8-6-
SMILES (Click to copy)
C(/C=C\C=C=C/C=C\C(=O)C)(=O)O

Other Databases

PubChem CID
131839774

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 192.09
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.48
Molar Refractivity 49.25

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Created at
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Updated at
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