Structure Database (LMSD)

Common Name
5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
Systematic Name
(2E,4Z,7S)-7-amino-5-formyl-2-hydroxyocta-2,4-dienedioic acid
Synonyms
  • 5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
LM ID
LMFA01170073
Formula
C9H11NO6
Exact Mass
Calculate m/z
229.058639
Status
Active
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]
Hydroxy fatty acids [FA0105]
Amino fatty acids [FA0110]

String Representations

InChiKey (Click to copy)
OAPFPZKGGMKELA-WEBQFGJISA-N
InChi (Click to copy)
InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-2+/t6-/m0/s1
SMILES (Click to copy)
C(/C=O)(=C/C=C(/O)\C(=O)O)\C[C@H](N)C(=O)O

Other Databases

KEGG ID
C04797
CHEBI ID
17671
PubChem CID
5280732

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 214.80
Topological Polar Surface Area 137.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP -0.27
Molar Refractivity 53.23

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Created at
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Updated at
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