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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:29:01 UTC

Update Date

2021-09-26 23:07:04 UTC

HMDB ID

HMDB0253681

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isopropylphenyladenosine

Description

Isopropylphenyladenosine belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on Isopropylphenyladenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopropylphenyladenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopropylphenyladenosine 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

  Mrv1652309112114292D          

 28 31  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END

HMDB0253681
     RDKit          3D
Isopropylphenyladenosine
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.0664   -1.5296   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -1.1554    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -2.3465    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    0.0151    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    1.1928   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.4078   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.5777   -2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    3.5221   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    3.3072    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    2.1345    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    0.1497    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.9533    1.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    1.0908    2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.4247    1.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.4015    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.5399    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -1.4185   -0.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.7887   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.1792   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.3496   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.4177   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3867   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    0.8170   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    0.7253   -2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -0.2263    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    1.0138    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -1.3712    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.2877    2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -2.5211   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.6678   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.7751   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -0.9011    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -2.9712    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -3.0000    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -2.0659    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    0.6616   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    2.7372   -3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331    4.4457   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    4.0468    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    1.9778    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.7621    2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -2.5048   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -2.3403   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.3093   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483    0.8384   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    1.7071   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    0.3957   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -0.3791    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.2182    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -2.2827    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.0055    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10  5  1  0
 16 11  1  0
 27 20  1  0
 19 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END

  Mrv1652309112114292D          

 28 31  0  0  0  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -3.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253681

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N(C1=CC=CC=C1)C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O4/c1-11(2)24(12-6-4-3-5-7-12)18-14-17(20-9-21-18)23(10-22-14)19-16(27)15(26)13(8-25)28-19/h3-7,9-11,13,15-16,19,25-27H,8H2,1-2H3

> <INCHI_KEY>
FOQCCKILBKXEHH-UHFFFAOYSA-N

> <FORMULA>
C19H23N5O4

> <MOLECULAR_WEIGHT>
385.424

> <EXACT_MASS>
385.175004241

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89118986989093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-{6-[phenyl(propan-2-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.1749469026666675

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891226021015395

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003632004632

> <JCHEM_PKA_STRONGEST_BASIC>
1.8806323385769088

> <JCHEM_POLAR_SURFACE_AREA>
116.76000000000002

> <JCHEM_REFRACTIVITY>
101.04549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-5-{6-[isopropyl(phenyl)amino]purin-9-yl}oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253681
     RDKit          3D
Isopropylphenyladenosine
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.0664   -1.5296   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -1.1554    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -2.3465    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    0.0151    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    1.1928   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.4078   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.5777   -2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    3.5221   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    3.3072    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    2.1345    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    0.1497    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.9533    1.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    1.0908    2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.4247    1.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.4015    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.5399    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -1.4185   -0.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.7887   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.1792   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.3496   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.4177   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3867   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    0.8170   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    0.7253   -2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -0.2263    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    1.0138    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -1.3712    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.2877    2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -2.5211   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.6678   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.7751   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -0.9011    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -2.9712    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -3.0000    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -2.0659    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    0.6616   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    2.7372   -3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331    4.4457   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    4.0468    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    1.9778    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.7621    2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -2.5048   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -2.3403   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.3093   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483    0.8384   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    1.7071   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    0.3957   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -0.3791    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.2182    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -2.2827    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.0055    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10  5  1  0
 16 11  1  0
 27 20  1  0
 19 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  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       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.120   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.120   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.453   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.752  -3.186   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.382  -2.416   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.136  -4.862   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.297  -6.393   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.322  -5.897   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.292  -3.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    4   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0253681
HETATM    1  C1  UNL     1      -4.066  -1.530  -1.207  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.639  -1.155   0.198  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.061  -2.347   0.874  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.831   0.015   0.176  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.420   1.193  -0.385  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.479   1.408  -1.743  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.060   2.578  -2.220  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.575   3.522  -1.346  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.516   3.307   0.013  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.933   2.135   0.467  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.512   0.150   0.655  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.206   0.953   1.688  1.00  0.00           N  
HETATM   13  C11 UNL     1       0.050   1.091   2.142  1.00  0.00           C  
HETATM   14  N3  UNL     1       1.049   0.425   1.574  1.00  0.00           N  
HETATM   15  C12 UNL     1       0.796  -0.402   0.527  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.484  -0.540   0.067  1.00  0.00           C  
HETATM   17  N4  UNL     1      -0.427  -1.419  -0.971  1.00  0.00           N  
HETATM   18  C14 UNL     1       0.829  -1.789  -1.128  1.00  0.00           C  
HETATM   19  N5  UNL     1       1.604  -1.179  -0.221  1.00  0.00           N  
HETATM   20  C15 UNL     1       3.014  -1.350  -0.140  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.688  -0.418  -0.954  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.982  -0.387  -0.446  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.731   0.817  -0.974  1.00  0.00           C  
HETATM   24  O2  UNL     1       5.769   0.725  -2.350  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.675  -0.226   1.052  1.00  0.00           C  
HETATM   26  O3  UNL     1       4.113   1.014   1.207  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.658  -1.371   1.179  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.890  -1.288   2.296  1.00  0.00           O  
HETATM   29  H1  UNL     1      -4.596  -2.521  -1.119  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.240  -1.668  -1.908  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.814  -0.775  -1.517  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.585  -0.901   0.733  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.420  -2.971   0.193  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.930  -3.000   1.174  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.530  -2.066   1.793  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.072   0.662  -2.406  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.100   2.737  -3.277  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.033   4.446  -1.720  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.921   4.047   0.681  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.891   1.978   1.538  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.185   1.762   2.985  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.163  -2.505  -1.906  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.262  -2.340  -0.638  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.542  -1.309  -0.654  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.748   0.838  -0.582  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.110   1.707  -0.708  1.00  0.00           H  
HETATM   47  H19 UNL     1       6.665   0.396  -2.681  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.558  -0.379   1.666  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.495   1.218   0.443  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.322  -2.283   1.328  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.444  -1.006   3.067  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   40
CONECT   11   12   12   16
CONECT   12   13
CONECT   13   14   14   41
CONECT   14   15
CONECT   15   16   16   19
CONECT   16   17
CONECT   17   18   18
CONECT   18   19   42
CONECT   19   20
CONECT   20   21   27   43
CONECT   21   22
CONECT   22   23   25   44
CONECT   23   24   45   46
CONECT   24   47
CONECT   25   26   27   48
CONECT   26   49
CONECT   27   28   50
CONECT   28   51
END

HMDB0253681
     RDKit          3D
Isopropylphenyladenosine
 51 54  0  0  0  0  0  0  0  0999 V2000
   -4.0664   -1.5296   -1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -1.1554    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -2.3465    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    0.0151    0.1763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    1.1928   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.4078   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    2.5777   -2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751    3.5221   -1.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5162    3.3072    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334    2.1345    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    0.1497    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.9533    1.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    1.0908    2.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.4247    1.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -0.4015    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.5399    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -1.4185   -0.9714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.7887   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -1.1792   -0.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.3496   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.4177   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3867   -0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    0.8170   -0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    0.7253   -2.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -0.2263    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    1.0138    1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -1.3712    1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.2877    2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -2.5211   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -1.6678   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.7751   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5849   -0.9011    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202   -2.9712    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -3.0000    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300   -2.0659    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    0.6616   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    2.7372   -3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331    4.4457   -1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    4.0468    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    1.9778    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.7621    2.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -2.5048   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -2.3403   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -1.3093   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483    0.8384   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    1.7071   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647    0.3957   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -0.3791    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.2182    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -2.2827    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.0055    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10  5  1  0
 16 11  1  0
 27 20  1  0
 19 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 13 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃N₅O₄

Average Molecular Weight

385.424

Monoisotopic Molecular Weight

385.175004241

IUPAC Name

2-(hydroxymethyl)-5-{6-[phenyl(propan-2-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

Traditional Name

2-(hydroxymethyl)-5-{6-[isopropyl(phenyl)amino]purin-9-yl}oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

CC(C)N(C1=CC=CC=C1)C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C19H23N5O4/c1-11(2)24(12-6-4-3-5-7-12)18-14-17(20-9-21-18)23(10-22-14)19-16(27)15(26)13(8-25)28-19/h3-7,9-11,13,15-16,19,25-27H,8H2,1-2H3

InChI Key

FOQCCKILBKXEHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Alkyldiarylamine
N-glycosyl compound
6-alkylaminopurine
Glycosyl compound
6-aminopurine
Pentose monosaccharide
Phenylisopropylamine
Purine
Imidazopyrimidine
Aniline or substituted anilines
Aminopyrimidine
Imidolactam
Benzenoid
N-substituted imidazole
Pyrimidine
Monosaccharide
Monocyclic benzene moiety
Azole
Oxolane
Imidazole
Heteroaromatic compound
Tertiary amine
Secondary alcohol
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.19	ALOGPS
logP	1.17	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	1.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.05 m³·mol⁻¹	ChemAxon
Polarizability	39.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.517	30932474
DeepCCS	[M-H]-	185.159	30932474
DeepCCS	[M-2H]-	219.0	30932474
DeepCCS	[M+Na]+	194.228	30932474
AllCCS	[M+H]+	194.6	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	197.0	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropylphenyladenosine	CC(C)N(C1=CC=CC=C1)C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O	3867.3	Standard polar	33892256
Isopropylphenyladenosine	CC(C)N(C1=CC=CC=C1)C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O	3351.7	Standard non polar	33892256
Isopropylphenyladenosine	CC(C)N(C1=CC=CC=C1)C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O	3433.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l6r-7129000000-1828a4aade72cfd05bbe	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropylphenyladenosine GC-MS (TBDMS_3_1) - 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 - Isopropylphenyladenosine 10V, Positive-QTOF	splash10-0udi-0091000000-91ca0117e333503bb9ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropylphenyladenosine 20V, Positive-QTOF	splash10-0w29-0190000000-55ddfeaf4a4386052467	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropylphenyladenosine 40V, Positive-QTOF	splash10-03di-0090000000-269dc8afa4cd8157280f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropylphenyladenosine 10V, Negative-QTOF	splash10-0f89-0059000000-a45e96bddd94e2a6ceab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropylphenyladenosine 20V, Negative-QTOF	splash10-0udi-0091000000-c469513a39d005db0716	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropylphenyladenosine 40V, Negative-QTOF	splash10-03y0-0390000000-9a245684686e4194b72f	2021-10-12	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

23123772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44275974

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 Isopropylphenyladenosine (HMDB0253681)

MOL for HMDB0253681 (Isopropylphenyladenosine)

3D MOL for HMDB0253681 (Isopropylphenyladenosine)

3D SDF for HMDB0253681 (Isopropylphenyladenosine)

3D-SDF for HMDB0253681 (Isopropylphenyladenosine)

PDB for HMDB0253681 (Isopropylphenyladenosine)

3D PDB for HMDB0253681 (Isopropylphenyladenosine)

SMILES for HMDB0253681 (Isopropylphenyladenosine)

INCHI for HMDB0253681 (Isopropylphenyladenosine)

Structure for HMDB0253681 (Isopropylphenyladenosine)

3D Structure for HMDB0253681 (Isopropylphenyladenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra