Structure Database (LMSD)

Common Name
Iminoaspartic acid
Systematic Name
2-imino-butanedioic acid
Synonyms
LM ID
LMFA01170110
Status
Active
Exact Mass
Calculate m/z
131.021859
Formula
C4H5NO4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]

String Representations

InChiKey (Click to copy)
NMUOATVLLQEYHI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)
SMILES (Click to copy)
C(=O)(O)C(=N)CC(O)=O

References

Other Databases

KEGG ID
C05840
HMDB ID
HMDB0001131
CHEBI ID
50616
PubChem CID
796

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 116.00
Topological Polar Surface Area 98.45
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP -0.43
Molar Refractivity 27.62

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Updated at
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