Structure database (LMSD)

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LM IDLMFA01170073
Common Name5-(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
Synonyms5-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
Exact Mass
229.0586 (neutral)    Calculate m/z:
FormulaC9H11NO6
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesUnsaturated fatty acids[FA0103], Hydroxy fatty acids[FA0105], Amino fatty acids[FA0110]
PubChem CID5280732
KEGG IDC04797
CHEBI ID17671
InChIKeyOAPFPZKGGMKELA-WEBQFGJISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C(/C=O)(=C/C=C(/O)\C(=O)O)\C[C@H](N)C(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings0Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
214.80Topological Polar
Surface Area
137.92Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP-0.27Molar
Refractivity
53.23