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Showing metabocard for Argininosuccinic acid (HMDB0000052)

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enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:36:50 UTC
HMDB IDHMDB0000052
Secondary Accession Numbers
  • HMDB0001006
  • HMDB00052
  • HMDB01006
Metabolite Identification
Common NameArgininosuccinic acid
DescriptionArginosuccinic acid is a basic amino acid. Some cells synthesize it from citrulline, aspartic acid and use it as a precursor for arginine in the urea cycle or Citrulline-NO cycle. The enzyme that catalyzes the reaction is argininosuccinate synthetase. Argininosuccinic acid is a precursor to fumarate in the citric acid cycle via argininosuccinate lyase. Defects in the argininosuccinate lyase enzyme can lead to argininosuccinate lyase deficiency, which is an inborn error of metabolism. Argininosuccinate (ASA) lyase deficiency results in defective cleavage of ASA. This leads to an accumulation of ASA in cells and an excessive excretion of ASA in urine (argininosuccinic aciduria). In virtually all respects, this disorder shares the characteristics of other urea cycle defects. The most important characteristic of ASA lyase deficiency is its propensity to cause hyperammonemia in affected individuals. ASA in affected individuals is excreted by the kidney at a rate practically equivalent to the glomerular filtration rate (GFR). Whether ASA itself causes a degree of toxicity due to hepatocellular accumulation is unknown; such an effect could help explain hyperammonemia development in affected individuals. Regardless, the name of the disease is derived from the rapid clearance of ASA in urine, although elevated levels of ASA can be found in plasma. ASA lyase deficiency is associated with high mortality and morbidity rates. Symptoms of ASA lyase deficiency include anorexia, irritability rapid breathing, lethargy and vomiting. Extreme symptoms include coma and cerebral edema.
Structure
Data?1594176790
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000052 (Argininosuccinic acid)


  Mrv1652307082004522D          

 20 19  0  0  1  0            999 V2000
   -3.5735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4301    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 12  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  1  2  0  0  0  0
 18  1  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0000052 (Argininosuccinic acid)

HMDB0000052
     RDKit          3D
Argininosuccinic acid
 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.7537    1.1031    1.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.1775    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.4135    0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.2059    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.2245   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -0.3917    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.1301   -0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8279    1.5801   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -0.2449   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    0.6172   -2.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -1.5800   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.9834    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.9865   -0.1533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2994   -0.3156    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851   -0.3741    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243   -1.0415   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    0.3593    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -0.2232   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.2718   -1.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    0.0151   -2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    1.9719    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    1.0446   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.0766    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.3229    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    1.3397    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0287   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -0.0578    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.4934    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -0.2551    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.9888   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    1.8742    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -2.0237   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -1.9222    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -2.0048   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.7723    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580    0.7674    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943    1.3501    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335    0.9221   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  1
  8 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  6
 14 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
M  END
Download

3D SDF for HMDB0000052 (Argininosuccinic acid)


  Mrv1652307082004522D          

 20 19  0  0  1  0            999 V2000
   -3.5735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4301    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 12  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  1  2  0  0  0  0
 18  1  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000052

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCCNC(=N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1

> <INCHI_KEY>
KDZOASGQNOPSCU-WDSKDSINSA-N

> <FORMULA>
C10H18N4O6

> <MOLECULAR_WEIGHT>
290.2731

> <EXACT_MASS>
290.122634328

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.598868203245992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{N'-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid

> <ALOGPS_LOGP>
-3.25

> <JCHEM_LOGP>
-5.803854917241661

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.2332188556928654

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1362975685976218

> <JCHEM_PKA_STRONGEST_BASIC>
12.386778734858158

> <JCHEM_POLAR_SURFACE_AREA>
185.82999999999998

> <JCHEM_REFRACTIVITY>
75.3116

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
argininosuccinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0000052 (Argininosuccinic acid)

HMDB0000052
     RDKit          3D
Argininosuccinic acid
 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.7537    1.1031    1.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.1775    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    0.4135    0.1178 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.2059    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371    0.2245   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -0.3917    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.1301   -0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8279    1.5801   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -0.2449   -1.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216    0.6172   -2.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -1.5800   -2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -0.9834    0.3383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774   -0.9865   -0.1533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2994   -0.3156    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6851   -0.3741    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243   -1.0415   -0.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    0.3593    1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -0.2232   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.2718   -1.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    0.0151   -2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599    1.9719    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    1.0446   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.0766    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -1.3229    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    1.3397    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0287   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -0.0578    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -1.4934    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -0.2551    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.9888   -0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    1.8742    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -2.0237   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -1.9222    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -2.0048   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.7723    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580    0.7674    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7943    1.3501    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335    0.9221   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  1
  8 30  1  0
  8 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  6
 14 35  1  0
 14 36  1  0
 17 37  1  0
 20 38  1  0
M  END
Download

PDB for HMDB0000052 (Argininosuccinic acid)

HEADER    PROTEIN                                 08-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUL-20         0                                  
HETATM    1  C   UNK     0      -6.671   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.337   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.003   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.670   0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.336   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.002   0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.331   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.003  -1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.336  -1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.665   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.999   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.333   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.666   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.333   2.310   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.670  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.337  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.000   0.778   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.675  -1.538   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.667  -1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.000   0.770   0.000  0.00  0.00           O+0
CONECT    1    2   17   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    3   15   16                                                  
CONECT    9    5                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   13   14   11                                                  
CONECT   13   12   19   20                                                  
CONECT   14   12                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END
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3D PDB for HMDB0000052 (Argininosuccinic acid)

COMPND    HMDB0000052
HETATM    1  N1  UNL     1      -1.754   1.103   1.398  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.263   0.177   0.630  1.00  0.00           C  
HETATM    3  N2  UNL     1       0.040   0.413   0.118  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.190  -0.206   0.720  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.437   0.225  -0.028  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.687  -0.392   0.556  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.849   0.130  -0.296  1.00  0.00           C  
HETATM    8  N3  UNL     1       4.828   1.580  -0.171  1.00  0.00           N  
HETATM    9  C6  UNL     1       4.667  -0.245  -1.704  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.522   0.617  -2.611  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.647  -1.580  -2.092  1.00  0.00           O  
HETATM   12  N4  UNL     1      -1.998  -0.983   0.338  1.00  0.00           N  
HETATM   13  C7  UNL     1      -3.377  -0.986  -0.153  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.299  -0.316   0.796  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.685  -0.374   0.318  1.00  0.00           C  
HETATM   16  O3  UNL     1      -6.024  -1.041  -0.677  1.00  0.00           O  
HETATM   17  O4  UNL     1      -6.666   0.359   1.022  1.00  0.00           O  
HETATM   18  C10 UNL     1      -3.327  -0.223  -1.429  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.220   0.272  -1.849  1.00  0.00           O  
HETATM   20  O6  UNL     1      -4.405   0.015  -2.244  1.00  0.00           O  
HETATM   21  H1  UNL     1      -1.260   1.972   1.645  1.00  0.00           H  
HETATM   22  H2  UNL     1       0.149   1.045  -0.703  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.312   0.077   1.775  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.089  -1.323   0.609  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.529   1.340   0.061  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.359  -0.029  -1.087  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.815  -0.058   1.596  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.634  -1.493   0.479  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.792  -0.255   0.144  1.00  0.00           H  
HETATM   30  H10 UNL     1       5.631   1.989  -0.705  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.856   1.874   0.822  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.450  -2.024  -2.506  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.571  -1.922   0.467  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.691  -2.005  -0.367  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.255  -0.772   1.826  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.058   0.767   0.920  1.00  0.00           H  
HETATM   37  H17 UNL     1      -6.794   1.350   0.858  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.834   0.922  -2.388  1.00  0.00           H  
CONECT    1    2    2   21
CONECT    2    3   12
CONECT    3    4   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    9   29
CONECT    8   30   31
CONECT    9   10   10   11
CONECT   11   32
CONECT   12   13   33
CONECT   13   14   18   34
CONECT   14   15   35   36
CONECT   15   16   16   17
CONECT   17   37
CONECT   18   19   19   20
CONECT   20   38
END
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SMILES for HMDB0000052 (Argininosuccinic acid)

N[C@@H](CCCNC(=N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O
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INCHI for HMDB0000052 (Argininosuccinic acid)

InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Nomega-L-arginino)succinateKegg
L-ArgininosuccinateKegg
L-Argininosuccinic acidKegg
L-Arginosuccinic acidKegg
2-(Nomega-L-arginino)succinic acidGenerator
L-ArginosuccinateGenerator
ArgininosuccinateGenerator
2-(N(Omega)-L-arginine)succinateHMDB
2-(N(Omega)-L-arginine)succinic acidHMDB
2-(N(Omega)-L-arginino)succinateHMDB
2-(N(Omega)-L-arginino)succinic acidHMDB
2-(Nw-l-arginino)butanedioateHMDB
2-(Nw-l-arginino)butanedioic acidHMDB
ArginosuccinateHMDB
Arginosuccinic acidHMDB
ASAHMDB
N(Omega)-(L-arginino)succinateHMDB
N(Omega)-(L-arginino)succinic acidHMDB
N-(((4-Amino-4-carboxybutyl)amino)iminomethyl)-L-aspartateHMDB
N-(((4-Amino-4-carboxybutyl)amino)iminomethyl)-L-aspartic acidHMDB
N-(L-Arginino) succinateHMDB
N-(L-Arginino) succinic acidHMDB
N-(L-Arginino)succinateHMDB
N-(L-Arginino)succinic acidHMDB
N-[(4-Amino-4-carboxybutyl)amidino]-L-aspartateHMDB
N-[(4-Amino-4-carboxybutyl)amidino]-L-aspartic acidHMDB
N-[[(4-Amino-4-carboxybutyl)amino]iminomethyl]-L-aspartateHMDB
N-[[(4-Amino-4-carboxybutyl)amino]iminomethyl]-L-aspartic acidHMDB
Acid, argininosuccinicHMDB
N-(4-Amino-4-carboxybutyl)amidino-L-aspartic acidHMDB
Chemical FormulaC10H18N4O6
Average Molecular Weight290.2731
Monoisotopic Molecular Weight290.122634328
IUPAC Name(2S)-2-{N'-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid
Traditional Nameargininosuccinic acid
CAS Registry Number2387-71-5
SMILES
N[C@@H](CCCNC(=N)N[C@@H](CC(O)=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1
InChI KeyKDZOASGQNOPSCU-WDSKDSINSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic acid or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Guanidine
  • Amino acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource