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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:09:57 UTC

Update Date

2022-09-22 17:44:21 UTC

HMDB ID

HMDB0248010

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Adenylosuccinic acid

Description

2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid 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-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adenylosuccinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Adenylosuccinic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533005011518402D          

 31 33  0  0  0  0            999 V2000
    1.0097   -6.7600    0.0000 O   0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -5.8626    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -6.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -6.5152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -6.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -5.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -7.3222    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
   -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  0  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  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 31  1  0  0  0  0
 17 31  1  0  0  0  0
M  END

HMDB0248010
     RDKit          3D
Adenylosuccinic acid
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.0374    1.6088   -1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979    1.4040   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    1.3813    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    1.2056   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -0.2299    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.1914    0.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -0.2116   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.2343   -1.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.1543   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.0440   -2.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.0242   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.1125    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.1280    1.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -0.0529    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.0209   -0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.2635   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -0.8390   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4475   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.4656    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -0.6855    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -1.0895    0.0982 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7772   -2.1264   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    0.3860   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -1.4192    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    0.7235    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    1.5043    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    1.4642   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    2.2707    0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -1.2089   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753   -0.9752   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781   -2.5975   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    0.5056    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    1.3540   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    1.8878    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -0.3440    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -0.1493    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.2227   -3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -0.0939    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.4839   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0388   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -2.1993   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -1.9543    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    1.0561   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -2.2086    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.4238    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    2.2703    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.9835   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.3800    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -3.2071   -0.6433 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  0
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 31 49  1  0
M  END


  Mrv1533005011518402D          

 31 33  0  0  0  0            999 V2000
    1.0097   -6.7600    0.0000 O   0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -5.8626    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -6.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -6.5152    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -6.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -5.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -7.3222    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
   -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  0  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  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 14 31  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248010

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12

> <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)

> <INCHI_KEY>
OFBHPPMPBOJXRT-UHFFFAOYSA-N

> <FORMULA>
C14H18N5O11P

> <MOLECULAR_WEIGHT>
463.296

> <EXACT_MASS>
463.074043418

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15449970206574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-5.159477877846199

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.1435868539471588

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2194421123921266

> <JCHEM_PKA_STRONGEST_BASIC>
4.5757526475190495

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999995

> <JCHEM_REFRACTIVITY>
96.17579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenylosuccinate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248010
     RDKit          3D
Adenylosuccinic acid
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.0374    1.6088   -1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979    1.4040   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    1.3813    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    1.2056   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -0.2299    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.1914    0.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -0.2116   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.2343   -1.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.1543   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.0440   -2.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.0242   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.1125    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.1280    1.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -0.0529    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.0209   -0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.2635   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -0.8390   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4475   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.4656    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -0.6855    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -1.0895    0.0982 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7772   -2.1264   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    0.3860   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -1.4192    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    0.7235    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    1.5043    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    1.4642   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    2.2707    0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -1.2089   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753   -0.9752   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781   -2.5975   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    0.5056    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    1.3540   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    1.8878    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -0.3440    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -0.1493    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.2227   -3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -0.0939    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.4839   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0388   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -2.1993   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -1.9543    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    1.0561   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -2.2086    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.4238    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    2.2703    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.9835   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.3800    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -3.2071   -0.6433 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  0
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 31 49  1  0
M  END

HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  O   UNK     0       1.885 -12.619   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.724 -11.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.390 -10.317   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.017 -10.944   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.710  -8.811   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.242  -8.650   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.868 -10.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.375 -10.377   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.850 -11.841   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       6.357 -12.162   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0       7.863 -12.482   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.677 -10.655   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.037 -13.668   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      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    5   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   18   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   14   17                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0248010
HETATM    1  O1  UNL     1      -7.037   1.609  -1.818  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.898   1.404  -0.585  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.957   1.381   0.289  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.559   1.206  -0.083  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.368  -0.230   0.548  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.962  -0.191   0.875  1.00  0.00           N  
HETATM    7  C4  UNL     1      -3.027  -0.212  -0.173  1.00  0.00           C  
HETATM    8  N2  UNL     1      -3.372  -0.234  -1.427  1.00  0.00           N  
HETATM    9  C5  UNL     1      -2.468  -0.154  -2.404  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.171  -0.044  -2.079  1.00  0.00           N  
HETATM   11  C6  UNL     1      -0.746  -0.024  -0.813  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.697  -0.112   0.167  1.00  0.00           C  
HETATM   13  N4  UNL     1      -1.065  -0.128   1.349  1.00  0.00           N  
HETATM   14  C8  UNL     1       0.284  -0.053   1.122  1.00  0.00           C  
HETATM   15  N5  UNL     1       0.439   0.021  -0.197  1.00  0.00           N  
HETATM   16  C9  UNL     1       1.685   0.263  -0.940  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.459  -0.839  -0.785  1.00  0.00           O  
HETATM   18  C10 UNL     1       3.622  -0.448  -0.227  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.564  -1.466   0.291  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.589  -0.685   0.902  1.00  0.00           O  
HETATM   21  P1  UNL     1       7.053  -1.089   0.098  1.00  0.00           P  
HETATM   22  O5  UNL     1       6.777  -2.126  -0.963  1.00  0.00           O  
HETATM   23  O6  UNL     1       7.457   0.386  -0.773  1.00  0.00           O  
HETATM   24  O7  UNL     1       8.291  -1.419   1.128  1.00  0.00           O  
HETATM   25  C12 UNL     1       3.362   0.724   0.643  1.00  0.00           C  
HETATM   26  O8  UNL     1       4.495   1.504   0.906  1.00  0.00           O  
HETATM   27  C13 UNL     1       2.383   1.464  -0.270  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.513   2.271   0.411  1.00  0.00           O  
HETATM   29  C14 UNL     1      -5.583  -1.209  -0.521  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.675  -0.975  -1.734  1.00  0.00           O  
HETATM   31  O11 UNL     1      -5.678  -2.597  -0.114  1.00  0.00           O  
HETATM   32  H1  UNL     1      -8.048   0.506   0.829  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.755   1.354  -0.787  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.331   1.888   0.785  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.036  -0.344   1.386  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.697  -0.149   1.856  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.835  -0.223  -3.416  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.013  -0.094   1.922  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.481   0.484  -1.985  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.204   0.039  -1.166  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.885  -2.199  -0.371  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.994  -1.954   1.166  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.785   1.056  -0.432  1.00  0.00           H  
HETATM   44  H13 UNL     1       8.159  -2.209   1.694  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.973   0.424   1.602  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.627   2.270   0.315  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.008   1.984  -1.027  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.854   2.380   1.346  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.993  -3.207  -0.643  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

HMDB0248010
     RDKit          3D
Adenylosuccinic acid
 49 51  0  0  0  0  0  0  0  0999 V2000
   -7.0374    1.6088   -1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979    1.4040   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    1.3813    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    1.2056   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -0.2299    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.1914    0.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -0.2116   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -0.2343   -1.4269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.1543   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -0.0440   -2.0790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463   -0.0242   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.1125    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.1280    1.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -0.0529    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.0209   -0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.2635   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -0.8390   -0.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.4475   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.4656    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -0.6855    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -1.0895    0.0982 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7772   -2.1264   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572    0.3860   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -1.4192    1.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    0.7235    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    1.5043    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    1.4642   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    2.2707    0.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833   -1.2089   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753   -0.9752   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781   -2.5975   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0478    0.5056    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7550    1.3540   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315    1.8878    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363   -0.3440    1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -0.1493    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -0.2227   -3.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -0.0939    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    0.4839   -1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0388   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -2.1993   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -1.9543    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    1.0561   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -2.2086    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.4238    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275    2.2703    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    1.9835   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    2.3800    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -3.2071   -0.6433 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  0
  6 36  1  0
  9 37  1  0
 14 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 31 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(9-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-purin-6-yl)amino]butanedioate	Generator
Adenylosuccinate	Generator
Aspartyl adenylate	MeSH

Chemical Formula

C₁₄H₁₈N₅O₁₁P

Average Molecular Weight

463.296

Monoisotopic Molecular Weight

463.074043418

IUPAC Name

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

Traditional Name

adenylosuccinate

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12

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)

InChI Key

OFBHPPMPBOJXRT-UHFFFAOYSA-N

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 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
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Imidolactam
Dicarboxylic acid or derivatives
Phosphoric acid ester
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
1,2-diol
Secondary alcohol
Amino acid
Oxacycle
Azacycle
Secondary amine
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxide
Amine
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248010)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-5.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.22	ChemAxon
pKa (Strongest Basic)	4.58	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	40.15 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	231.424	30932474
DeepCCS	[M+Na]+	207.147	30932474
AllCCS	[M+H]+	196.2	32859911
AllCCS	[M+H-H2O]+	194.2	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.5	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.2806 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	701.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	223.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	32.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	69.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	337.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	273.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	915.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	567.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	60.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	737.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	663.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	394.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	588.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adenylosuccinic acid	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	4532.0	Standard polar	33892256
Adenylosuccinic acid	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	2683.2	Standard non polar	33892256
Adenylosuccinic acid	OC1C(COP(O)(O)=O)OC(C1O)N1C=NC2=C(NC(CC(O)=O)C(O)=O)N=CN=C12	4120.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adenylosuccinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3600.0	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3593.5	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5371.8	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3664.3	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3635.1	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	4983.0	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3711.1	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3596.0	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #11	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C(N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	4915.1	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3622.4	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3640.1	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	5275.4	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3604.0	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3658.3	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5219.3	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3655.1	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3655.2	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5052.6	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3652.3	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3651.1	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	5007.7	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3634.2	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	3693.5	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O)[Si](C)(C)C	5060.6	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3591.1	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3633.7	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5348.9	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	3651.0	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	3617.7	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O	5186.8	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3641.9	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3606.3	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5146.2	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	3637.1	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	3622.7	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)O[Si](C)(C)C	5251.0	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3613.5	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3645.6	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	5202.7	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3665.9	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3639.7	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	5027.9	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3656.2	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3590.7	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5139.7	Standard polar	33892256
Adenylosuccinic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3641.2	Semi standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3601.5	Standard non polar	33892256
Adenylosuccinic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	5098.5	Standard polar	33892256
Adenylosuccinic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3591.3	Semi standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3588.4	Standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4902.5	Standard polar	33892256
Adenylosuccinic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3594.5	Semi standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3593.6	Standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4811.5	Standard polar	33892256
Adenylosuccinic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3642.9	Semi standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3581.0	Standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4685.9	Standard polar	33892256
Adenylosuccinic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3623.2	Semi standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	3617.0	Standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)[Si](C)(C)C	4733.6	Standard polar	33892256
Adenylosuccinic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3640.9	Semi standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3577.2	Standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4646.2	Standard polar	33892256
Adenylosuccinic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3610.8	Semi standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	3635.6	Standard non polar	33892256
Adenylosuccinic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)[Si](C)(C)C	4757.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-9711800000-86455d261bccbe67da62	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adenylosuccinic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylosuccinic acid 10V, Negative-QTOF	splash10-03dl-2000900000-17111db8d73eeb0f7535	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylosuccinic acid 20V, Negative-QTOF	splash10-004i-9000100000-aa828f0fc8e8cdeffe94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylosuccinic acid 40V, Negative-QTOF	splash10-004i-9100100000-72a8cf1f5993923fc522	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylosuccinic acid 10V, Positive-QTOF	splash10-01ot-0023900000-5fb3b684228f7eaa24b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylosuccinic acid 20V, Positive-QTOF	splash10-0f89-0094000000-0f4f0406c5635f58893e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adenylosuccinic acid 40V, Positive-QTOF	splash10-0uds-0392000000-8ea1fe0cc7ccc9553bd3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

195

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Adenylosuccinic acid (HMDB0248010)

MOL for HMDB0248010 (Adenylosuccinic acid)

3D MOL for HMDB0248010 (Adenylosuccinic acid)

3D SDF for HMDB0248010 (Adenylosuccinic acid)

3D-SDF for HMDB0248010 (Adenylosuccinic acid)

PDB for HMDB0248010 (Adenylosuccinic acid)

3D PDB for HMDB0248010 (Adenylosuccinic acid)

SMILES for HMDB0248010 (Adenylosuccinic acid)

INCHI for HMDB0248010 (Adenylosuccinic acid)

Structure for HMDB0248010 (Adenylosuccinic acid)

3D Structure for HMDB0248010 (Adenylosuccinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra