Structure Database (LMSD)

O HO O OH O OH H
Common Name
5-formyl-2-hydroxyhepta-2,4-dienedioic acid
Systematic Name
5-formyl-2-hydroxyhepta-2,4-dienedioic acid
Synonyms
LM ID
LMFA01030989
Formula
C8H8O6
Exact Mass
Calculate m/z
200.03209
Sum Composition
FA 8:4;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NLXIEJRQAIHYPN-IOBHVTPZSA-N
InChi (Click to copy)
InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/b5-1-,6-2-
SMILES (Click to copy)
C(=O)(O)/C(/O)=C/C=C(\C([H])=O)/CC(=O)O

References

Other Databases

CHEBI ID
17142
PubChem CID
5280709

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 186.50
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 0.11
Molar Refractivity 44.75

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Created at
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Updated at
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