Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:31:56 UTC

Update Date

2021-09-26 23:04:10 UTC

HMDB ID

HMDB0251889

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etheno adenosine triphosphate

Description

{[({[(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety. Based on a literature review very few articles have been published on {[({[(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Etheno adenosine triphosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etheno adenosine triphosphate 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


  Mrv1652309112111322D          

 33 36  0  0  0  0            999 V2000
    0.7478   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.3717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8769    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619   -0.2095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944   -0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0293    0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8468   -0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6673   -0.7908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877   -0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -1.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810    0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    2.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END

HMDB0251889
     RDKit          3D
Etheno adenosine triphosphate
 49 52  0  0  0  0  0  0  0  0999 V2000
    8.5739    3.0606   -0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    1.7631   -0.5402 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8724    1.1306    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    0.6161   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    1.9501   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    0.5015   -0.5053 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0701   -0.1001    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -0.5582   -1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.8447   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    0.2405    1.2570 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2717   -0.8727    1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    1.4318    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.3288    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.1915    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7346    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.6589   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.4359   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -0.7688    0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -0.7734    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -0.0039    1.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    0.5180    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520    0.0274   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    0.4175   -1.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    1.2442   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    1.7329   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    2.5581   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486    2.6851    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688    1.9544    1.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    1.3654    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.6842   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -3.3107    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -2.2295    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -2.7255   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    0.2785    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8151    0.0115   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -1.3965   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.0281    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.9140   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.6647   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.1812    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.7236   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -1.3140    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    1.5532   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    3.0123   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3542    3.2849    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -3.4190   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -3.7532    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -2.4736    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -2.8220   -1.3194 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 15  1  0
 22 18  1  0
 29 25  1  0
 29 21  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 30 46  1  0
 31 47  1  0
 32 48  1  0
 33 49  1  0
M  END


  Mrv1652309112111322D          

 33 36  0  0  0  0            999 V2000
    0.7478   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181    0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2360    0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.3717    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8769    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619   -0.2095    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944   -0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0293    0.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8468   -0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6673   -0.7908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877   -0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -1.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5810    0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    2.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    1.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251889

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN1C=CN=C21

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N5O13P3/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)

> <INCHI_KEY>
BKQZGVPRPNNNDW-UHFFFAOYSA-N

> <FORMULA>
C12H16N5O13P3

> <MOLECULAR_WEIGHT>
531.203

> <EXACT_MASS>
530.995746589

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.8157863816746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[({[(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-5.366453144269444

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5306886911120063

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9340533715142416

> <JCHEM_PKA_STRONGEST_BASIC>
4.966430649543414

> <JCHEM_POLAR_SURFACE_AREA>
257.5199999999999

> <JCHEM_REFRACTIVITY>
102.21049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251889
     RDKit          3D
Etheno adenosine triphosphate
 49 52  0  0  0  0  0  0  0  0999 V2000
    8.5739    3.0606   -0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    1.7631   -0.5402 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8724    1.1306    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    0.6161   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    1.9501   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    0.5015   -0.5053 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0701   -0.1001    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -0.5582   -1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.8447   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    0.2405    1.2570 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2717   -0.8727    1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    1.4318    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.3288    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.1915    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7346    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.6589   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.4359   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -0.7688    0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -0.7734    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -0.0039    1.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    0.5180    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520    0.0274   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    0.4175   -1.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    1.2442   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    1.7329   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    2.5581   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486    2.6851    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688    1.9544    1.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    1.3654    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.6842   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -3.3107    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -2.2295    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -2.7255   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    0.2785    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8151    0.0115   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -1.3965   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.0281    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.9140   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.6647   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.1812    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.7236   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -1.3140    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    1.5532   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    3.0123   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3542    3.2849    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -3.4190   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -3.7532    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -2.4736    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -2.8220   -1.3194 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 15  1  0
 22 18  1  0
 29 25  1  0
 29 21  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 30 46  1  0
 31 47  1  0
 32 48  1  0
 33 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.396  -1.958   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.557  -0.426   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.063  -0.106   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.833   1.228   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.373   1.228   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.143  -0.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.373  -1.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.833  -1.440   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.803  -2.584   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       6.404  -2.584   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.811  -1.958   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.650  -0.426   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.794   0.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.633   2.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.040   2.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.070   1.618   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.300   0.284   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.602   1.779   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.507   0.533   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      15.039   0.694   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      15.200  -0.838   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.878   2.225   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.570   0.855   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      17.475  -0.391   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      16.230  -1.296   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.721   0.514   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.381  -1.637   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      19.912  -1.476   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      21.444  -1.315   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      20.073  -3.008   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      19.751   0.055   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.360   4.268   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.299   2.906   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8    1                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   15                                                            
CONECT   33   14                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0251889
HETATM    1  O1  UNL     1       8.574   3.061  -0.623  1.00  0.00           O  
HETATM    2  P1  UNL     1       7.832   1.763  -0.540  1.00  0.00           P  
HETATM    3  O2  UNL     1       7.872   1.131   1.038  1.00  0.00           O  
HETATM    4  O3  UNL     1       8.499   0.616  -1.591  1.00  0.00           O  
HETATM    5  O4  UNL     1       6.188   1.950  -0.953  1.00  0.00           O  
HETATM    6  P2  UNL     1       5.406   0.502  -0.505  1.00  0.00           P  
HETATM    7  O5  UNL     1       6.070  -0.100   0.697  1.00  0.00           O  
HETATM    8  O6  UNL     1       5.537  -0.558  -1.816  1.00  0.00           O  
HETATM    9  O7  UNL     1       3.777   0.845  -0.235  1.00  0.00           O  
HETATM   10  P3  UNL     1       3.310   0.241   1.257  1.00  0.00           P  
HETATM   11  O8  UNL     1       4.272  -0.873   1.640  1.00  0.00           O  
HETATM   12  O9  UNL     1       3.435   1.432   2.443  1.00  0.00           O  
HETATM   13  O10 UNL     1       1.723  -0.329   1.253  1.00  0.00           O  
HETATM   14  C1  UNL     1       1.112  -0.191   0.007  1.00  0.00           C  
HETATM   15  C2  UNL     1      -0.291  -0.735   0.142  1.00  0.00           C  
HETATM   16  O11 UNL     1      -1.012  -0.659  -1.026  1.00  0.00           O  
HETATM   17  C3  UNL     1      -2.137  -1.436  -0.750  1.00  0.00           C  
HETATM   18  N1  UNL     1      -3.067  -0.769   0.135  1.00  0.00           N  
HETATM   19  C4  UNL     1      -3.170  -0.773   1.457  1.00  0.00           C  
HETATM   20  N2  UNL     1      -4.192  -0.004   1.868  1.00  0.00           N  
HETATM   21  C5  UNL     1      -4.772   0.518   0.770  1.00  0.00           C  
HETATM   22  C6  UNL     1      -4.052   0.027  -0.318  1.00  0.00           C  
HETATM   23  N3  UNL     1      -4.451   0.417  -1.555  1.00  0.00           N  
HETATM   24  C7  UNL     1      -5.497   1.244  -1.746  1.00  0.00           C  
HETATM   25  N4  UNL     1      -6.209   1.733  -0.718  1.00  0.00           N  
HETATM   26  C8  UNL     1      -7.275   2.558  -0.649  1.00  0.00           C  
HETATM   27  C9  UNL     1      -7.549   2.685   0.696  1.00  0.00           C  
HETATM   28  N5  UNL     1      -6.669   1.954   1.406  1.00  0.00           N  
HETATM   29  C10 UNL     1      -5.840   1.365   0.527  1.00  0.00           C  
HETATM   30  C11 UNL     1      -1.553  -2.684  -0.169  1.00  0.00           C  
HETATM   31  O12 UNL     1      -2.356  -3.311   0.752  1.00  0.00           O  
HETATM   32  C12 UNL     1      -0.229  -2.230   0.390  1.00  0.00           C  
HETATM   33  O13 UNL     1       0.820  -2.725  -0.378  1.00  0.00           O  
HETATM   34  H1  UNL     1       8.373   0.278   1.057  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.815   0.012  -1.963  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.046  -1.397  -1.689  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.662   2.028   2.470  1.00  0.00           H  
HETATM   38  H5  UNL     1       1.014   0.914  -0.168  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.667  -0.665  -0.810  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.782  -0.181   0.950  1.00  0.00           H  
HETATM   41  H8  UNL     1      -2.677  -1.724  -1.682  1.00  0.00           H  
HETATM   42  H9  UNL     1      -2.532  -1.314   2.139  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.812   1.553  -2.739  1.00  0.00           H  
HETATM   44  H11 UNL     1      -7.788   3.012  -1.496  1.00  0.00           H  
HETATM   45  H12 UNL     1      -8.354   3.285   1.125  1.00  0.00           H  
HETATM   46  H13 UNL     1      -1.354  -3.419  -0.999  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.816  -3.753   1.458  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.113  -2.474   1.462  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.545  -2.822  -1.319  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   34
CONECT    4   35
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   36
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   37
CONECT   13   14
CONECT   14   15   38   39
CONECT   15   16   32   40
CONECT   16   17
CONECT   17   18   30   41
CONECT   18   19   22
CONECT   19   20   20   42
CONECT   20   21
CONECT   21   22   22   29
CONECT   22   23
CONECT   23   24   24
CONECT   24   25   43
CONECT   25   26   29
CONECT   26   27   27   44
CONECT   27   28   45
CONECT   28   29   29
CONECT   30   31   32   46
CONECT   31   47
CONECT   32   33   48
CONECT   33   49
END

HMDB0251889
     RDKit          3D
Etheno adenosine triphosphate
 49 52  0  0  0  0  0  0  0  0999 V2000
    8.5739    3.0606   -0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317    1.7631   -0.5402 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.8724    1.1306    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    0.6161   -1.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    1.9501   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    0.5015   -0.5053 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.0701   -0.1001    0.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -0.5582   -1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    0.8447   -0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    0.2405    1.2570 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.2717   -0.8727    1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    1.4318    2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -0.3288    1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.1915    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.7346    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -0.6589   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.4359   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -0.7688    0.1354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -0.7734    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -0.0039    1.8677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    0.5180    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520    0.0274   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4509    0.4175   -1.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4968    1.2442   -1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    1.7329   -0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2746    2.5581   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486    2.6851    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688    1.9544    1.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    1.3654    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.6842   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560   -3.3107    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -2.2295    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -2.7255   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    0.2785    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8151    0.0115   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -1.3965   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.0281    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.9140   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -0.6647   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823   -0.1812    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -1.7236   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320   -1.3140    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    1.5532   -2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880    3.0123   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3542    3.2849    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -3.4190   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -3.7532    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -2.4736    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -2.8220   -1.3194 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 15  1  0
 22 18  1  0
 29 25  1  0
 29 21  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 30 46  1  0
 31 47  1  0
 32 48  1  0
 33 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{[({[(3,4-dihydroxy-5-{3h-imidazo[2,1-F]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonate	Generator
Etheno adenosine triphosphoric acid	Generator

Chemical Formula

C₁₂H₁₆N₅O₁₃P₃

Average Molecular Weight

531.203

Monoisotopic Molecular Weight

530.995746589

IUPAC Name

{[({[(3,4-dihydroxy-5-{3H-imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}phosphonic acid

Traditional Name

{[(3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN1C=CN=C21

InChI Identifier

InChI=1S/C12H16N5O13P3/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)

InChI Key

BKQZGVPRPNNNDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine ribonucleoside triphosphates. These are purine ribobucleotides with a triphosphate group linked to the ribose moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

Purine ribonucleoside triphosphates

Alternative Parents

Substituents

Purine ribonucleoside triphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Imidazopyrimidine
Purine
Monoalkyl phosphate
Monosaccharide
Alkyl phosphate
N-substituted imidazole
Pyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Azole
Imidazole
Heteroaromatic compound
Oxolane
Secondary alcohol
1,2-diol
Organoheterocyclic compound
Azacycle
Oxacycle
Organonitrogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	-0.47	ALOGPS
logP	-5.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.93	ChemAxon
pKa (Strongest Basic)	4.97	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	257.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	102.21 m³·mol⁻¹	ChemAxon
Polarizability	41.82 Å³	ChemAxon
Number of Rings	4	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]-	193.966	30932474
DeepCCS	[M+Na]+	169.102	30932474
AllCCS	[M+H]+	203.3	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.5	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etheno adenosine triphosphate	OC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN1C=CN=C21	5236.1	Standard polar	33892256
Etheno adenosine triphosphate	OC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN1C=CN=C21	2651.1	Standard non polar	33892256
Etheno adenosine triphosphate	OC1C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)OC(C1O)N1C=NC2=C1N=CN1C=CN=C21	4689.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Etheno adenosine triphosphate,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4141.3	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4084.1	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	6185.2	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4171.3	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4245.2	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	6037.1	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4173.8	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4209.3	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #11	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	6095.9	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)O[Si](C)(C)C	4222.5	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)O[Si](C)(C)C	4408.3	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #12	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)O[Si](C)(C)C	5839.9	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4229.4	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4369.3	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5886.0	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O	4230.0	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O	4385.1	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O	5864.9	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4145.9	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4095.6	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	6148.3	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4128.2	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4076.2	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	6236.2	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4189.0	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4242.9	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	5974.5	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4171.8	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4219.5	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	6059.2	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4177.7	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4238.8	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	6024.0	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4180.3	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4201.4	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	6083.0	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C1N=CN1C=CN=C21	4180.1	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C1N=CN1C=CN=C21	4250.1	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C1N=CN1C=CN=C21	5993.4	Standard polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4164.2	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4229.8	Standard non polar	33892256
Etheno adenosine triphosphate,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	6077.5	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4100.3	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4086.7	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	5646.4	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4123.6	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4197.2	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #10	C[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	5591.6	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4184.3	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4363.4	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5384.1	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4090.8	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4065.1	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	5750.9	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4091.0	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4080.7	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	5687.8	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4090.5	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4045.3	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	5769.9	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4127.1	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4222.6	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #5	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	5548.2	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4130.1	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4177.0	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #6	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	5612.6	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4129.8	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4190.3	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #7	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	5578.6	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4118.4	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4232.0	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	5567.0	Standard polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4119.2	Semi standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4187.0	Standard non polar	33892256
Etheno adenosine triphosphate,4TMS,isomer #9	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	5630.7	Standard polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4078.1	Semi standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4068.0	Standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #1	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	5233.5	Standard polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4072.5	Semi standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4023.7	Standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #2	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	5313.5	Standard polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4077.7	Semi standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	4033.2	Standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #3	C[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C	5256.6	Standard polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4115.8	Semi standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4157.5	Standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #4	C[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	5094.2	Standard polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4109.4	Semi standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4166.6	Standard non polar	33892256
Etheno adenosine triphosphate,5TMS,isomer #5	C[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	5114.0	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	4698.3	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	4485.0	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	6268.1	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4718.5	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4639.4	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	6119.9	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4725.8	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4588.5	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	6215.9	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	4763.9	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	4775.6	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)O[Si](C)(C)C(C)(C)C	5954.7	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4772.6	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4726.0	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	6043.9	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O	4772.0	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O	4735.9	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OCC1OC(N2C=NC3=C2N=CN2C=CN=C32)C(O)C1O	6001.3	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	4697.5	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	4495.2	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	6208.9	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	4681.7	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	4494.9	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O[Si](C)(C)C(C)(C)C	6299.6	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4737.7	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4624.3	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	6075.5	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4720.3	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4616.6	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	6167.0	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4720.4	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4632.6	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	6107.4	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4726.9	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	4579.6	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C2N=CN2C=CN=C32)C1O	6203.7	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C1N=CN1C=CN=C21	4731.4	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C1N=CN1C=CN=C21	4634.5	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)OC1N1C=NC2=C1N=CN1C=CN=C21	6094.9	Standard polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4716.6	Semi standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	4628.5	Standard non polar	33892256
Etheno adenosine triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C1N=CN1C=CN=C21	6185.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etheno adenosine triphosphate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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 - Etheno adenosine triphosphate 10V, Positive-QTOF	splash10-001i-0200090000-f90065040e490f09cf01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etheno adenosine triphosphate 20V, Positive-QTOF	splash10-001i-0411390000-2866ae35b5c7b37eb4fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etheno adenosine triphosphate 40V, Positive-QTOF	splash10-01xx-0292000000-8c1c59bc450a2e57ea3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etheno adenosine triphosphate 10V, Negative-QTOF	splash10-004i-0000190000-557f3da4240fadaba880	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etheno adenosine triphosphate 20V, Negative-QTOF	splash10-004i-9410030000-e84609b524ebb67b3f6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etheno adenosine triphosphate 40V, Negative-QTOF	splash10-004i-9200100000-a367323c3c944b4f9947	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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

Not Available

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14130516

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 Etheno adenosine triphosphate (HMDB0251889)

MOL for HMDB0251889 (Etheno adenosine triphosphate)

3D MOL for HMDB0251889 (Etheno adenosine triphosphate)

3D SDF for HMDB0251889 (Etheno adenosine triphosphate)

3D-SDF for HMDB0251889 (Etheno adenosine triphosphate)

PDB for HMDB0251889 (Etheno adenosine triphosphate)

3D PDB for HMDB0251889 (Etheno adenosine triphosphate)

SMILES for HMDB0251889 (Etheno adenosine triphosphate)

INCHI for HMDB0251889 (Etheno adenosine triphosphate)

Structure for HMDB0251889 (Etheno adenosine triphosphate)

3D Structure for HMDB0251889 (Etheno adenosine triphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra