HMDB0000052
  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

> <HMDB_ID>
HMDB0000052

> <GENERIC_NAME>
Argininosuccinic acid

> <SYNONYMS>
2-(N(Omega)-L-arginine)succinate; 2-(N(Omega)-L-arginine)succinic acid; 2-(N(Omega)-L-arginino)succinate; 2-(N(Omega)-L-arginino)succinic acid; 2-(Nw-L-arginino)butanedioate; 2-(Nw-L-arginino)butanedioic acid; Argininosuccinate; Argininosuccinic acid; Arginosuccinate; Arginosuccinic acid; ASA; L-Argininosuccinate; L-Argininosuccinic acid; L-Arginosuccinate; L-Arginosuccinic acid; N(Omega)-(L-arginino)succinate; N(Omega)-(L-arginino)succinic acid; N-(((4-Amino-4-carboxybutyl)amino)iminomethyl)-L-Aspartate; N-(((4-Amino-4-carboxybutyl)amino)iminomethyl)-L-Aspartic acid; N-(L-Arginino) succinate; N-(L-Arginino) succinic acid; N-(L-Arginino)succinate; N-(L-Arginino)succinic acid; N-[(4-Amino-4-carboxybutyl)amidino]-L-Aspartate; N-[(4-Amino-4-carboxybutyl)amidino]-L-Aspartic acid; N-[[(4-Amino-4-carboxybutyl)amino]iminomethyl]-L-Aspartate; N-[[(4-Amino-4-carboxybutyl)amino]iminomethyl]-L-Aspartic acid

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