Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Showing metabocard for Adenylsuccinic acid (HMDB0000536)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:38:59 UTC
HMDB IDHMDB0000536
Secondary Accession Numbers
  • HMDB0001332
  • HMDB0011633
  • HMDB00536
  • HMDB0059653
  • HMDB01332
  • HMDB11633
  • HMDB59653
Metabolite Identification
Common NameAdenylsuccinic acid
DescriptionAdenylsuccinic 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
Data?1588797510
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000536 (Adenylsuccinic acid)


  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
Download

3D MOL for HMDB0000536 (Adenylsuccinic acid)

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
Download

3D SDF for HMDB0000536 (Adenylsuccinic acid)


  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>
HMDB0000536

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0000536 (Adenylsuccinic acid)

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
Download

PDB for HMDB0000536 (Adenylsuccinic acid)

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
Download

3D PDB for HMDB0000536 (Adenylsuccinic acid)

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
Download

SMILES for HMDB0000536 (Adenylsuccinic acid)

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
Download

INCHI for HMDB0000536 (Adenylsuccinic acid)

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
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N6-(1,2-Dicarboxyethyl)AMPKegg
AdenylosuccinateKegg
Adenylosuccinic acidKegg
Aspartyl adenylateHMDB
6-Succino-5'-adenylic acidHMDB
6-Succino-5’-adenylic acidHMDB
Adenylsuccinic acidHMDB
N-[9-(5-O-Phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]-L-aspartic acidHMDB
N-[9-(5-O-Phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acidHMDB
N-[9-(5-O-Phosphono-β-D-ribofuranosyl)-9H-purin-6-yl]-L-aspartic acidHMDB
N-[9-(5-O-Phosphono-β-D-ribofuranosyl)-9H-purin-6-yl]aspartic acidHMDB
Succinyl AMPHMDB
Succinyladenosine 5'-monophosphateHMDB
Succinyladenosine 5’-monophosphateHMDB
Succinyladenosine monophosphoric acidHMDB
Chemical FormulaC14H18N5O11P
Average Molecular Weight463.2934
Monoisotopic Molecular Weight463.074042955
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 Nameadenylosuccinic acid
CAS Registry Number19046-78-7
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 KeyOFBHPPMPBOJXRT-VWJPMABRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Alpha-amino acid or derivatives
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Medium-chain fatty acid
  • Alkyl aryl ether
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Adverse health effect

Disposition

Biological location

Source

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg183.18730932474
[M-H]-Not Available183.187http://allccs.zhulab.cn/database/detail?ID=AllCCS00000105
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.38 g/LALOGPS
logP-2ALOGPS
logP-4.8ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)3.81ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area246.68 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity96.18 m³·mol⁻¹ChemAxon
Polarizability39.41 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+207.09831661259
DarkChem[M-H]-198.54431661259
AllCCS[M+H]+196.26632859911
AllCCS[M-H]-191.38732859911
DeepCCS[M+H]+182.48830932474
DeepCCS[M-H]-180.27830932474
DeepCCS[M-2H]-213.51830932474
DeepCCS[M+Na]+188.40130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Adenylsuccinic acidO[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)=O4612.8Standard polar33892256
Adenylsuccinic acidO[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)=O2585.6Standard non polar33892256
Adenylsuccinic acidO[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)=O4130.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Adenylsuccinic acid,1TMS,isomer #1C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O3828.5Semi standard non polar33892256
Adenylsuccinic acid,1TMS,isomer #2C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C213815.4Semi standard non polar33892256
Adenylsuccinic acid,1TMS,isomer #3C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O3777.9Semi standard non polar33892256
Adenylsuccinic acid,1TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O3755.8Semi standard non polar33892256
Adenylsuccinic acid,1TMS,isomer #5C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O3962.9Semi standard non polar33892256
Adenylsuccinic acid,1TMS,isomer #6C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[C@@H](CC(=O)O)C(=O)O3797.0Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O3617.5Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #10C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O[Si](C)(C)C3570.9Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #11C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O)C(=O)O3744.7Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #12C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C3592.2Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #13C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O3736.8Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #14C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C3569.8Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #15C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C3846.2Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #16C[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O3760.3Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O3596.0Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #3C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O[Si](C)(C)C3668.1Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #4C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O3787.8Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #5C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O3646.7Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #6C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O3602.0Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C3576.1Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C213779.2Semi standard non polar33892256
Adenylsuccinic acid,2TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C213624.2Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O3522.3Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #10C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O3697.3Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O3647.8Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #12C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3480.4Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #13C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O3608.7Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #14C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3489.6Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #15C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C3595.3Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #16C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3468.9Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #17C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C213689.3Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #18C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C213630.9Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #19C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O)C(=O)O[Si](C)(C)C3618.3Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #2C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O[Si](C)(C)C3489.9Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #20C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C3472.1Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #21C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)C(=O)O3672.3Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #22C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C3620.9Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #23C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O3672.7Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #24C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C3599.5Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #25C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C3696.8Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #3C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O3617.6Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #4C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3507.6Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3499.3Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #6C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O3606.6Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3487.4Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #8C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O[Si](C)(C)C3656.4Semi standard non polar33892256
Adenylsuccinic acid,3TMS,isomer #9C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C3550.9Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3467.3Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O3596.6Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #11C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3558.9Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #12C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O[Si](C)(C)C3618.5Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #13C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C3592.0Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #14C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O3633.8Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #15C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3554.2Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #16C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3464.1Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #17C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O3586.0Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #18C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3554.3Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #19C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C3584.5Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O3556.6Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #20C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3546.1Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #21C[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@H]1N1C=NC2=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C213619.5Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #22C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)C(=O)O[Si](C)(C)C3599.7Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #23C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C3570.2Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #24C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C3623.3Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #25C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C3614.1Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3491.1Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O[Si](C)(C)C3564.2Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #5C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3472.8Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #6C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O3596.6Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #7C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3567.6Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #8C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3546.2Semi standard non polar33892256
Adenylsuccinic acid,4TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3480.1Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3537.4Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3474.2Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C5480.7Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3592.9Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3396.7Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #10C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C4884.9Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C3601.2Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C3410.7Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #11C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C4914.1Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #12C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3553.1Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #12C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3457.6Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #12C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C5264.1Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #13C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3538.8Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #13C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3418.8Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #13C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C5173.4Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #14C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3578.3Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #14C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3425.7Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #14C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C4982.0Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #15C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3579.3Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #15C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3404.7Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #15C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C4919.1Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #16C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C3591.2Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #16C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C3400.9Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #16C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C4993.9Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3476.0Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3455.6Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C5414.3Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O3559.9Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O3492.2Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #3C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O5272.1Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #4C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3545.8Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #4C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3436.3Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #4C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C5193.2Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O[Si](C)(C)C3567.3Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O[Si](C)(C)C3450.7Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #5C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)C(=O)O[Si](C)(C)C5229.2Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3547.2Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3412.7Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #6C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C5154.2Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #7C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3593.6Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #7C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3418.5Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #7C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C4948.2Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #8C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3564.0Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #8C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C3462.2Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #8C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C5197.7Standard polar33892256
Adenylsuccinic acid,5TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3545.2Semi standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3415.4Standard non polar33892256
Adenylsuccinic acid,5TMS,isomer #9C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C5126.3Standard polar33892256
Adenylsuccinic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3560.8Semi standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C3435.6Standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)C(=O)O[Si](C)(C)C4996.3Standard polar33892256
Adenylsuccinic acid,6TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3546.9Semi standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3387.7Standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C4847.9Standard polar33892256
Adenylsuccinic acid,6TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3588.7Semi standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3373.2Standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C4693.0Standard polar33892256
Adenylsuccinic acid,6TMS,isomer #4C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3584.9Semi standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #4C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C3359.8Standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #4C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O)[Si](C)(C)C4652.9Standard polar33892256
Adenylsuccinic acid,6TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3596.8Semi standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3355.6Standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #5C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)[Si](C)(C)C4636.3Standard polar33892256
Adenylsuccinic acid,6TMS,isomer #6C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3574.5Semi standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #6C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C3366.8Standard non polar33892256
Adenylsuccinic acid,6TMS,isomer #6C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C)[Si](C)(C)C4688.4Standard polar33892256
Adenylsuccinic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O4043.1Semi standard non polar33892256
Adenylsuccinic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C214031.8Semi standard non polar33892256
Adenylsuccinic acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O4042.2Semi standard non polar33892256
Adenylsuccinic acid,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O4026.9Semi standard non polar33892256
Adenylsuccinic acid,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O4179.2Semi standard non polar33892256
Adenylsuccinic acid,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[C@@H](CC(=O)O)C(=O)O3987.6Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)O4065.6Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O[Si](C)(C)C(C)(C)C4054.9Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)C(=O)O4191.3Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C4048.4Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O4187.4Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C4029.6Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C4263.1Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O4157.8Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4051.2Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C4064.4Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O4207.9Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O4051.0Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O4050.3Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4034.5Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C214195.1Semi standard non polar33892256
Adenylsuccinic acid,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1N1C=NC2=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C214036.5Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O4125.4Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O4322.1Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O4256.1Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4121.5Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)C(=O)O4239.1Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4138.2Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C4242.7Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4127.8Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C214310.8Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=NC2=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C214244.8Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)C(=O)O[Si](C)(C)C(C)(C)C4239.2Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)O[Si](C)(C)C(C)(C)C4130.7Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C4121.2Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)C(=O)O4295.4Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C4229.7Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O4296.1Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O)[Si](C)(C)C(C)(C)C4225.8Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C4302.5Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)C(=O)O4248.9Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C4149.4Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C4123.8Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4254.3Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)[Si](C)(C)C(C)(C)C4139.4Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=NC3=C(N[C@@H](CC(=O)O)C(=O)O)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C4259.6Semi standard non polar33892256
Adenylsuccinic acid,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H](N2C=NC3=C(N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@@H]1O[Si](C)(C)C(C)(C)C4160.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-9711800000-86455d261bccbe67da622017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (3 TMS) - 70eV, Positivesplash10-03xs-5101029000-a7bb5fbca95271f9a4bd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Adenylsuccinic acid GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-03di-0000900000-682db2581239b5c0a5952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-03di-0000900000-ab92d302fce66b902faa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-01ot-7143900000-e73b0c364a41781e72872017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-0002-9420000000-b8052106219be7dd584e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-005a-9500000000-83812f91a1e7849cdf9c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-001i-0090000000-46a1360de4b17c75e2e02017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-004i-9550000000-e31a634109a93503ef6e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-0059-9700000000-976efe169398b143430f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-0059-9600000000-da7d432450879199d87a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , negative-QTOFsplash10-004i-9300000000-432a2295a3e2d9e5e1962017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , positive-QTOFsplash10-03di-0000900000-3303cf34d7c785b2bd2e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , positive-QTOFsplash10-0w29-0080900000-ed11d2f1a5b98f01a24b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , positive-QTOFsplash10-0udi-0090000000-e04eacd49705ed3253bd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , positive-QTOFsplash10-0udi-0290000000-8e84bc7ec6914f71a4622017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-QQ , positive-QTOFsplash10-0ikl-1940000000-d1f576d2848684937eb32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Adenylsuccinic acid LC-ESI-IT , positive-QTOFsplash10-0udi-0190000000-4db35b93ee46253bf0272017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 10V, Positive-QTOFsplash10-0f8a-0091600000-d3ff612cea73450d5c192015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 20V, Positive-QTOFsplash10-0f89-0290000000-e7e3d8c35b40ea40e3b82015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 40V, Positive-QTOFsplash10-0udi-1390000000-f734f11568b0186696942015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 10V, Negative-QTOFsplash10-0imj-5080900000-59f4f4d8892f9c1e81f12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 20V, Negative-QTOFsplash10-0fb9-9180100000-ae2ec357f2c79556d5832015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 40V, Negative-QTOFsplash10-004i-9010000000-e788111b4885f014689f2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 10V, Positive-QTOFsplash10-03di-0021900000-fa36f8016e98eef140952021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 20V, Positive-QTOFsplash10-0f89-0092000000-c40a502c6c35e74bf6a62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Adenylsuccinic acid 40V, Positive-QTOFsplash10-0udj-0190000000-bbfd0e69252efe8c1f662021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2020-05-06Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)2020-05-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
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 IDDB04418
Phenol Explorer Compound IDNot Available
FooDB IDFDB022101
KNApSAcK IDC00007229
Chemspider ID394323
KEGG Compound IDC03794
BioCyc IDADENYLOSUCC
BiGG IDNot Available
Wikipedia LinkAdenylosuccinate
METLIN IDNot Available
PubChem Compound447145
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceBuck, Ildiko; Reese, Colin B. An unambiguous synthesis of adenylosuccinic acid and its constituent nucleoside. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999) (1990), (11), 2937-42.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. 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 ]

Enzymes

Enzyme Details
1. Adenylosuccinate lyase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ADSL
Uniprot ID:
P30566
Molecular weight:
54888.735
Reactions
Adenylsuccinic acid → Fumaric acid + Adenosine monophosphatedetails
Enzyme Details
2. Adenylosuccinate synthetase isozyme 2
General function:
Involved in adenylosuccinate synthase activity
Specific function:
Plays an important role in the de novo pathway and in the salvage pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
Gene Name:
ADSS
Uniprot ID:
P30520
Molecular weight:
50097.075
Reactions
Guanosine triphosphate + Inosinic acid + L-Aspartic acid → Guanosine diphosphate + Phosphate + Adenylsuccinic aciddetails
Guanosine triphosphate + Inosinic acid + L-Aspartic acid → Guanosine diphosphate + Phosphate + Adenylsuccinic aciddetails
Enzyme Details
3. Adenylosuccinate synthetase isozyme 1
General function:
Involved in adenylosuccinate synthase activity
Specific function:
Component of the purine nucleotide cycle (PNC), which interconverts IMP and AMP to regulate the nucleotide levels in various tissues, and which contributes to glycolysis and ammoniagenesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP (By similarity).
Gene Name:
ADSSL1
Uniprot ID:
Q8N142
Molecular weight:
50208.16
Reactions
Guanosine triphosphate + Inosinic acid + L-Aspartic acid → Guanosine diphosphate + Phosphate + Adenylsuccinic aciddetails
Guanosine triphosphate + Inosinic acid + L-Aspartic acid → Guanosine diphosphate + Phosphate + Adenylsuccinic aciddetails