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Showing metabocard for adenylo-succinate (HMDB0304257)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:24:43 UTC
Update Date2021-09-24 08:24:43 UTC
HMDB IDHMDB0304257
Secondary Accession NumbersNone
Metabolite Identification
Common Nameadenylo-succinate
Description2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate 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. Based on a literature review very few articles have been published on 2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304257 (adenylo-succinate)

  Mrv1533005141521412D          

 31 33  0  0  0  0            999 V2000
    1.0097   -6.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -7.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -7.9161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -8.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -7.8298    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0291   -8.0023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9234   -5.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -5.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -4.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -4.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -3.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -5.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -4.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  4   5  -1   6  -1  28  -1  31  -1
M  END
Download

3D MOL for HMDB0304257 (adenylo-succinate)

HMDB0304257
     RDKit          3D
adenylo-succinate
 45 47  0  0  0  0  0  0  0  0999 V2000
    7.4222   -2.0341   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068   -1.3384    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -1.0397    1.8029 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.7280   -0.8508    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    0.4477    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    0.9701    0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.2713   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -0.9355   -0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.6477   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.1366   -1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    0.0682   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.7670   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.9148    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.9157    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    0.7736   -0.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    0.3209   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.4720    0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -0.6433   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -0.8164    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -0.9778    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908   -1.1796    1.1637 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8420   -2.5108    0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2869    0.0962    1.0415 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.4982   -1.2341    2.7191 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9706    0.5901   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361    1.2048   -0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    1.4592   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.0510    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    0.3051   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1815    0.1544   -1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.3395   -2.2181 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.5499   -0.5834    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -1.6320    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    1.1738    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.9346    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -2.6230   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    2.7331    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -0.2111   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -1.5560   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    0.0537    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -1.7588    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    0.3601   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350    1.7866    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    2.1467   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    1.3430    1.0652 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
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  CHG  4   3  -1  23  -1  24  -1  31  -1
M  END
Download

3D SDF for HMDB0304257 (adenylo-succinate)

  Mrv1533005141521412D          

 31 33  0  0  0  0            999 V2000
    1.0097   -6.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634   -7.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -7.9161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -8.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -7.8298    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0291   -8.0023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9234   -5.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -5.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -4.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -4.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -3.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -5.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -4.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -3.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  4   5  -1   6  -1  28  -1  31  -1
M  END
> <DATABASE_ID>
HMDB0304257

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COP([O-])([O-])=O)OC(C1O)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)/p-4

> <INCHI_KEY>
OFBHPPMPBOJXRT-UHFFFAOYSA-J

> <FORMULA>
C14H14N5O11P

> <MOLECULAR_WEIGHT>
459.266

> <EXACT_MASS>
459.044937608

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33278993347436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-5.159466057697202

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.1435866720281194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2194431247308155

> <JCHEM_PKA_STRONGEST_BASIC>
4.575757208912829

> <JCHEM_POLAR_SURFACE_AREA>
257.99999999999994

> <JCHEM_REFRACTIVITY>
115.60659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}purin-6-yl)amino]butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304257 (adenylo-succinate)

HMDB0304257
     RDKit          3D
adenylo-succinate
 45 47  0  0  0  0  0  0  0  0999 V2000
    7.4222   -2.0341   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068   -1.3384    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -1.0397    1.8029 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.7280   -0.8508    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542    0.4477    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    0.9701    0.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    0.2713   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2250   -0.9355   -0.7318 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.6477   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.1366   -1.0949 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    0.0682   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.7670   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2971    1.9148    0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    1.9157    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    0.7736   -0.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    0.3209   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.4720    0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -0.6433   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -0.8164    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9189   -0.9778    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908   -1.1796    1.1637 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.8420   -2.5108    0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2869    0.0962    1.0415 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.4982   -1.2341    2.7191 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9706    0.5901   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361    1.2048   -0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363    1.4592   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    2.0510    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    0.3051   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1815    0.1544   -1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    0.3395   -2.2181 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.5499   -0.5834    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -1.6320    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2829    1.1738    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984    1.9346    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -2.6230   -1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    2.7331    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -0.2111   -1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -1.5560   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    0.0537    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -1.7588    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032    0.3601   -2.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350    1.7866    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    2.1467   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    1.3430    1.0652 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
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  CHG  4   3  -1  23  -1  24  -1  31  -1
M  END
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PDB for HMDB0304257 (adenylo-succinate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       1.885 -12.619   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.292 -13.245   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       3.453 -14.777   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       3.614 -16.308   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.984 -14.616   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       1.921 -14.938   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0       1.724 -11.087   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.390 -10.317   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.710  -8.811   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.242  -8.650   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.012  -7.316   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.868 -10.057   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.375 -10.377   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.320  -7.666   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.852  -7.827   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.478  -6.420   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
HETATM   29  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O-1
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13    7                                                  
CONECT   13   12                                                            
CONECT   14    9   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   14                                                  
CONECT   23   18   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END
Download

3D PDB for HMDB0304257 (adenylo-succinate)

COMPND    HMDB0304257
HETATM    1  O1  UNL     1       7.422  -2.034  -0.169  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.107  -1.338   0.828  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.071  -1.040   1.803  1.00  0.00           O1-
HETATM    4  C2  UNL     1       5.728  -0.851   0.950  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.554   0.448   0.197  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.211   0.970   0.288  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.072   0.271  -0.176  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.225  -0.936  -0.732  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.156  -1.648  -1.195  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.940  -1.137  -1.095  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.694   0.068  -0.551  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.792   0.767  -0.090  1.00  0.00           C  
HETATM   13  N4  UNL     1       1.297   1.915   0.397  1.00  0.00           N  
HETATM   14  C8  UNL     1      -0.036   1.916   0.241  1.00  0.00           C  
HETATM   15  N5  UNL     1      -0.427   0.774  -0.348  1.00  0.00           N  
HETATM   16  C9  UNL     1      -1.730   0.321  -0.718  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.376  -0.472   0.195  1.00  0.00           O  
HETATM   18  C10 UNL     1      -3.639  -0.643  -0.362  1.00  0.00           C  
HETATM   19  C11 UNL     1      -4.705  -0.816   0.696  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.919  -0.978   0.042  1.00  0.00           O  
HETATM   21  P1  UNL     1      -7.191  -1.180   1.164  1.00  0.00           P  
HETATM   22  O5  UNL     1      -7.842  -2.511   0.838  1.00  0.00           O  
HETATM   23  O6  UNL     1      -8.287   0.096   1.041  1.00  0.00           O1-
HETATM   24  O7  UNL     1      -6.498  -1.234   2.719  1.00  0.00           O1-
HETATM   25  C12 UNL     1      -3.971   0.590  -1.162  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.136   1.205  -0.785  1.00  0.00           O  
HETATM   27  C13 UNL     1      -2.736   1.459  -0.860  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.869   2.051   0.391  1.00  0.00           O  
HETATM   29  C14 UNL     1       5.993   0.305  -1.212  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.182   0.154  -1.572  1.00  0.00           O  
HETATM   31  O11 UNL     1       5.027   0.339  -2.218  1.00  0.00           O1-
HETATM   32  H1  UNL     1       5.550  -0.583   2.034  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.995  -1.632   0.648  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.283   1.174   0.651  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.098   1.935   0.733  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.313  -2.623  -1.640  1.00  0.00           H  
HETATM   37  H6  UNL     1      -0.660   2.733   0.556  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.757  -0.211  -1.691  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.646  -1.556  -1.003  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.717   0.054   1.384  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.509  -1.759   1.273  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.903   0.360  -2.244  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.935   1.787   0.001  1.00  0.00           H  
HETATM   44  H13 UNL     1      -2.503   2.147  -1.671  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.718   1.343   1.065  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   32   33
CONECT    5    6   29   34
CONECT    6    7   35
CONECT    7    8    8   12
CONECT    8    9
CONECT    9   10   10   36
CONECT   10   11
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   37
CONECT   15   16
CONECT   16   17   27   38
CONECT   17   18
CONECT   18   19   25   39
CONECT   19   20   40   41
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   25   26   27   42
CONECT   26   43
CONECT   27   28   44
CONECT   28   45
CONECT   29   30   30   31
END
Download

SMILES for HMDB0304257 (adenylo-succinate)

OC1C(COP([O-])([O-])=O)OC(C1O)N1C=NC2=C1N=CN=C2NC(CC([O-])=O)C([O-])=O
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INCHI for HMDB0304257 (adenylo-succinate)

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)/p-4
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acidGenerator
Adenylo-succinic acidGenerator
Chemical FormulaC14H14N5O11P
Average Molecular Weight459.266
Monoisotopic Molecular Weight459.044937608
IUPAC Name2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate
Traditional Name2-[(9-{3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl}purin-6-yl)amino]butanedioate
CAS Registry NumberNot Available
SMILES
OC1C(COP([O-])([O-])=O)OC(C1O)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)/p-4
InChI KeyOFBHPPMPBOJXRT-UHFFFAOYSA-J
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.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleotides
Sub ClassPurine ribonucleotides
Direct ParentPurine ribonucleoside monophosphates
Alternative Parents
Substituents
  • Purine ribonucleoside monophosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Aspartic acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Alpha-amino acid or derivatives
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Imidolactam
  • Pyrimidine
  • Alkyl phosphate
  • Tetrahydrofuran
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Secondary alcohol
  • Amino acid or derivatives
  • Amino acid
  • 1,2-diol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Secondary amine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Amine
  • Alcohol
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic anion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030653
KNApSAcK IDNot Available
Chemspider ID24784987
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74413789
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available