NP-MRD: Showing NP-Card for Adenylsuccinic acid (NP0000223)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2021-08-09 22:33:12 UTC

NP-MRD ID

NP0000223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Adenylsuccinic acid

Description

Adenylsuccinic acid, also known as adenylosuccinate, succinyladenosine or aspartyl adenylate, belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. Adenylsuccinic acid is found in all living organisms, ranging from bacteria to plants to animals. Adenylsuccinic acid is an important intermediate in the de novo purine biosynthesis pathway. Specifically, adenylsuccinic acid is an intermediate in the interconversion of purine nucleotides inosine monophosphate (IMP) and adenosine monophosphate (AMP). The enzyme adenylosuccinate synthase carries out the reaction by the addition of aspartate to IMP. This reaction requires the input of energy from a phosphoanhydride bond in the form of guanosine triphosphate (GTP). Adenylsuccinic acid is a substrate least one other important metabolic reaction in purine biosynthesis. In particular, adenylsuccinic acid can be converted into fumaric acid through its interaction with the enzyme known as adenylosuccinate lyase (or adenylosuccinase). Adenylosuccinate lyase deficiency, is a rare autosomal recessive metabolic disorder characterized by the appearance of succinylaminoimidazolecarboxamide riboside (SAICA riboside) and adenylsuccinic acid in cerebrospinal fluid and urine (PMID: 8412002 ). Adenylosuccinate lyase deficiency presents with varying degrees of psychomotor retardation, autism, muscle wasting, and epilepsy. The exact cause of the symptoms is unknown, but possibilities include not enough purine nucleotide synthesis for cell replication, malfunctioning of the purine nucleotide cycle, and a buildup of substrates to toxic levels.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305062022372D          

 31 33  0  0  0  0            999 V2000
10000.5138 9997.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3030 9997.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8107 9999.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5268 9998.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.2409 9999.0697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.902610001.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.8281 9999.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.9549 9998.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6536 9999.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.188110001.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.473910001.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.188110002.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.759410001.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.473910002.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.902610002.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.045010001.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.759410002.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.901910000.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1875 9999.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1875 9999.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9019 9998.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.331410000.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6170 9999.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6170 9999.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0459 9999.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0459 9999.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4260 9999.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7586 9998.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0135 9997.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8385 9997.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.0934 9998.6656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18  6  1  0  0  0  0
 23 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 24  1  0  0  0  0
 23 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 29  1  1  1  0  0  0
 28 25  1  6  0  0  0
 30  2  1  1  0  0  0
 31  3  1  6  0  0  0
M  END

HMDB0000536
     RDKit          3D
Adenylsuccinic acid
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.8335    2.4239    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006    1.8078    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752    2.5071   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640    0.4165   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.3160    0.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1049    0.1340    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.5396    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.6588   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -2.3316   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -1.8690   -0.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906   -0.7185    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.0733    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.9767    1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    1.0123    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.0545    0.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.3898   -0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7210   -0.9330    0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -0.8559    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8774   -0.0364    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -0.6014    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.3967    0.3754 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6268   -0.0053    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867   -0.0440   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.0209    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.2578   -0.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5593   -0.3340   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.9406   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7517    1.5817   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -1.7548    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -2.6145    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2165   -2.1828   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0879    2.3380   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3596   -0.1060   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    0.2577   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9465   -0.3171    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    1.0226    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -3.2460   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.6906    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.9362   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -1.6928   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -0.2447    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    1.0371    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -1.0171   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    2.3096    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    0.9362   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -1.2617   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.5049    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    2.5040   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -1.9417   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 12  7  1  0
 27 16  1  0
 15 11  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  6
 18 40  1  6
 19 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  6
 26 46  1  0
 27 47  1  1
 28 48  1  0
 31 49  1  0
M  END


  Mrv1652305062022372D          

 31 33  0  0  0  0            999 V2000
10000.5138 9997.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.3030 9997.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8107 9999.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5268 9998.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.2409 9999.0697    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9997.902610001.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.8281 9999.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.9549 9998.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6536 9999.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.188110001.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.473910001.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.188110002.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.759410001.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.473910002.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.902610002.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.045010001.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.759410002.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.901910000.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1875 9999.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1875 9999.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9019 9998.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.331410000.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6170 9999.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6170 9999.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0459 9999.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0459 9999.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4260 9999.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7586 9998.6656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0135 9997.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8385 9997.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.0934 9998.6656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 18  6  1  0  0  0  0
 23 24  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 24  1  0  0  0  0
 23 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 29  1  1  1  0  0  0
 28 25  1  6  0  0  0
 30  2  1  1  0  0  0
 31  3  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0000223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
OFBHPPMPBOJXRT-VWJPMABRSA-N

> <FORMULA>
C14H18N5O11P

> <MOLECULAR_WEIGHT>
463.2934

> <EXACT_MASS>
463.074042955

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41220188691169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-4.787805217899403

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.9995025371712996

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.21756713563318

> <JCHEM_PKA_STRONGEST_BASIC>
3.805329410066006

> <JCHEM_POLAR_SURFACE_AREA>
246.68

> <JCHEM_REFRACTIVITY>
96.17579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenylosuccinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000536
     RDKit          3D
Adenylsuccinic acid
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.8335    2.4239    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006    1.8078    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752    2.5071   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640    0.4165   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.3160    0.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1049    0.1340    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.5396    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.6588   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -2.3316   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -1.8690   -0.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906   -0.7185    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.0733    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.9767    1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    1.0123    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.0545    0.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.3898   -0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7210   -0.9330    0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -0.8559    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8774   -0.0364    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -0.6014    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.3967    0.3754 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6268   -0.0053    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867   -0.0440   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.0209    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.2578   -0.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5593   -0.3340   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.9406   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7517    1.5817   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -1.7548    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -2.6145    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2165   -2.1828   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0879    2.3380   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3596   -0.1060   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    0.2577   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9465   -0.3171    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    1.0226    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -3.2460   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.6906    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.9362   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -1.6928   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -0.2447    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    1.0371    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -1.0171   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    2.3096    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    0.9362   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -1.2617   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.5049    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    2.5040   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -1.9417   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 12  7  1  0
 27 16  1  0
 15 11  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  6
 18 40  1  6
 19 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  6
 26 46  1  0
 27 47  1  1
 28 48  1  0
 31 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0    8667.6268661.472   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8670.9668661.456   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8671.9138664.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8673.2508664.158   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8674.5838664.930   0.000  0.00  0.00           P+0
HETATM    6  N   UNK     0    8662.7528668.780   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0    8673.8128666.264   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8675.9168664.158   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8675.3538666.264   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8661.4188669.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.0858668.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.4188671.091   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8658.7518669.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8660.0858671.858   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8662.7528671.858   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8657.4178668.780   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8658.7518671.091   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8662.7508667.240   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8661.4178666.470   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8661.4178664.930   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8662.7508664.160   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0    8665.4198667.240   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8664.0858666.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8664.0858664.930   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0    8666.7528664.930   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0    8666.7528666.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8669.3298665.081   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8668.0838664.176   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8668.5598662.711   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8670.0998662.711   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8670.5748664.176   0.000  0.00  0.00           C+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3    4   31                                                       
CONECT    4    3    5                                                       
CONECT    5    4    7    8    9                                             
CONECT    6   10   18                                                       
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10   14   15                                                  
CONECT   13   11   16   17                                                  
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17   13                                                            
CONECT   18   19    6   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   24                                                       
CONECT   22   23   26                                                       
CONECT   23   24   22   18                                                  
CONECT   24   23   25   21                                                  
CONECT   25   24   26   28                                                  
CONECT   26   22   25                                                       
CONECT   27   28   31                                                       
CONECT   28   29   27   25                                                  
CONECT   29   28   30    1                                                  
CONECT   30   29   31    2                                                  
CONECT   31   30   27    3                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0000536
HETATM    1  O1  UNL     1      -5.833   2.424   1.028  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.601   1.808   0.202  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.675   2.507  -0.308  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.364   0.417  -0.206  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.440  -0.316   0.695  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.105   0.134   0.884  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.990  -0.540   0.349  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.079  -1.659  -0.341  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.029  -2.332  -0.823  1.00  0.00           C  
HETATM   10  N3  UNL     1      -0.785  -1.869  -0.627  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.591  -0.718   0.072  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.681  -0.073   0.551  1.00  0.00           C  
HETATM   13  N4  UNL     1      -1.234   0.977   1.230  1.00  0.00           N  
HETATM   14  C8  UNL     1       0.112   1.012   1.188  1.00  0.00           C  
HETATM   15  N5  UNL     1       0.510  -0.055   0.445  1.00  0.00           N  
HETATM   16  C9  UNL     1       1.789  -0.390  -0.041  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.721  -0.933   0.733  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.905  -0.856   0.142  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.877  -0.036   1.112  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.084  -0.601   0.813  1.00  0.00           O  
HETATM   21  P1  UNL     1       7.328   0.397   0.375  1.00  0.00           P  
HETATM   22  O5  UNL     1       8.627  -0.005   0.945  1.00  0.00           O  
HETATM   23  O6  UNL     1       7.487  -0.044  -1.352  1.00  0.00           O  
HETATM   24  O7  UNL     1       7.064   2.021   0.484  1.00  0.00           O  
HETATM   25  C12 UNL     1       3.754   0.258  -0.976  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.559  -0.334  -2.175  1.00  0.00           O  
HETATM   27  C13 UNL     1       2.518   0.941  -0.470  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.752   1.582  -1.400  1.00  0.00           O  
HETATM   29  C14 UNL     1      -5.461  -1.755   0.322  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.840  -2.614   0.947  1.00  0.00           O  
HETATM   31  O11 UNL     1      -6.217  -2.183  -0.788  1.00  0.00           O  
HETATM   32  H1  UNL     1      -8.088   2.338  -1.181  1.00  0.00           H  
HETATM   33  H2  UNL     1      -7.360  -0.106  -0.068  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.128   0.258  -1.266  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.947  -0.317   1.749  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.888   1.023   1.451  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.162  -3.246  -1.336  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.741   1.691   1.658  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.742  -0.936  -1.028  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.423  -1.693  -0.281  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.535  -0.245   2.131  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.783   1.037   0.927  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.100  -1.017  -1.316  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.206   2.310   0.133  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.643   0.936  -0.952  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.328  -1.262  -2.186  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.734   1.505   0.425  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.068   2.504  -1.535  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.894  -1.942  -1.745  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   33   34
CONECT    5    6   29   35
CONECT    6    7   36
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   37
CONECT   10   11
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   38
CONECT   15   16
CONECT   16   17   27   39
CONECT   17   18
CONECT   18   19   25   40
CONECT   19   20   41   42
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   43
CONECT   24   44
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   47
CONECT   28   48
CONECT   29   30   30   31
CONECT   31   49
END

HMDB0000536
     RDKit          3D
Adenylsuccinic acid
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.8335    2.4239    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6006    1.8078    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752    2.5071   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3640    0.4165   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.3160    0.6953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1049    0.1340    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.5396    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.6588   -0.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294   -2.3316   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -1.8690   -0.6265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906   -0.7185    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.0733    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338    0.9767    1.2302 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119    1.0123    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -0.0545    0.4449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.3898   -0.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7210   -0.9330    0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9054   -0.8559    0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8774   -0.0364    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -0.6014    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.3967    0.3754 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6268   -0.0053    0.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867   -0.0440   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.0209    0.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.2578   -0.9760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5593   -0.3340   -2.1754 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.9406   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7517    1.5817   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613   -1.7548    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399   -2.6145    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2165   -2.1828   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0879    2.3380   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3596   -0.1060   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    0.2577   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9465   -0.3171    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    1.0226    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -3.2460   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.6906    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.9362   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -1.6928   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -0.2447    2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    1.0371    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000   -1.0171   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    2.3096    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    0.9362   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283   -1.2617   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    1.5049    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    2.5040   -1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -1.9417   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 18 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  5 29  1  0
 29 30  2  0
 29 31  1  0
 12  7  1  0
 27 16  1  0
 15 11  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  6
 18 40  1  6
 19 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  6
 26 46  1  0
 27 47  1  1
 28 48  1  0
 31 49  1  0
M  END

View in JSmol

Synonyms

Value	Source
N6-(1,2-Dicarboxyethyl)AMP	Kegg
Adenylosuccinate	Kegg
Adenylosuccinic acid	Kegg
Adenylsuccinate	Generator
Aspartyl adenylate	HMDB
6-Succino-5'-adenylic acid	HMDB
6-Succino-5’-adenylic acid	HMDB
N-[9-(5-O-Phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]-L-aspartic acid	HMDB
N-[9-(5-O-Phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid	HMDB
N-[9-(5-O-Phosphono-β-D-ribofuranosyl)-9H-purin-6-yl]-L-aspartic acid	HMDB
N-[9-(5-O-Phosphono-β-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid	HMDB
Succinyl AMP	HMDB
Succinyladenosine 5'-monophosphate	HMDB
Succinyladenosine 5’-monophosphate	HMDB
Succinyladenosine monophosphoric acid	HMDB
Adenylsuccinic acid	HMDB

Chemical Formula

C₁₄H₁₈N₅O₁₁P

Average Mass

463.2934 Da

Monoisotopic Mass

463.07404 Da

IUPAC Name

(2S)-2-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}amino)butanedioic acid

Traditional Name

adenylosuccinic acid

CAS Registry Number

19046-78-7

SMILES

O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1

InChI Key

OFBHPPMPBOJXRT-DPXQIYNJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Apis cerana	LOTUS Database	35616633
Arabidopsis thaliana	KNApSAcK Database	22123792
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Penicillium chrysogenum	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Species Where Detected

Species Name	Source	Reference
Escherichia coli K12	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside monophosphates

Alternative Parents

Substituents

Purine ribonucleoside monophosphate
Pentose-5-phosphate
Pentose phosphate
Aspartic acid or derivatives
N-glycosyl compound
6-alkylaminopurine
Glycosyl compound
L-alpha-amino acid
Monosaccharide phosphate
Alpha-amino acid or derivatives
Pentose monosaccharide
6-aminopurine
Imidazopyrimidine
Purine
Secondary aliphatic/aromatic amine
Aminopyrimidine
Monoalkyl phosphate
Dicarboxylic acid or derivatives
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Secondary alcohol
Amino acid or derivatives
Amino acid
1,2-diol
Azacycle
Oxacycle
Secondary amine
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.38 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	3.81	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.18 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0000536

DrugBank ID

DB04418

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Adenylosuccinate

METLIN ID

Not Available

PubChem Compound

447145

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Van den Bergh F, Vincent MF, Jaeken J, Van den Berghe G: Residual adenylosuccinase activities in fibroblasts of adenylosuccinase-deficient children: parallel deficiency with adenylosuccinate and succinyl-AICAR in profoundly retarded patients and non-parallel deficiency in a mildly retarded girl. J Inherit Metab Dis. 1993;16(2):415-24. [PubMed:8412002 ]
Chen Z, Gao Y, Huang X, Yao Y, Chen K, Zeng S, Mao W: Tissue-based metabolomics reveals metabolic biomarkers and potential therapeutic targets for esophageal squamous cell carcinoma. J Pharm Biomed Anal. 2021 Apr 15;197:113937. doi: 10.1016/j.jpba.2021.113937. Epub 2021 Feb 5. [PubMed:33609949 ]

Showing NP-Card for Adenylsuccinic acid (NP0000223)

MOL for NP0000223 (Adenylsuccinic acid)

3D MOL for NP0000223 (Adenylsuccinic acid)

3D SDF for NP0000223 (Adenylsuccinic acid)

3D-SDF for NP0000223 (Adenylsuccinic acid)

PDB for NP0000223 (Adenylsuccinic acid)

3D PDB for NP0000223 (Adenylsuccinic acid)

SMILES for NP0000223 (Adenylsuccinic acid)

INCHI for NP0000223 (Adenylsuccinic acid)

Structure for NP0000223 (Adenylsuccinic acid)

3D Structure for NP0000223 (Adenylsuccinic acid)