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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:39:35 UTC

Update Date

2021-09-26 23:07:15 UTC

HMDB ID

HMDB0253801

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kinetin riboside

Description

Furfuryladenosine, also known as kinetin riboside, 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 a significant number of articles have been published on Furfuryladenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Kinetin riboside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kinetin riboside 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


  Mrv1652309112114392D          

 25 28  0  0  0  0            999 V2000
    3.5809    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    3.7849    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
    3.2789    2.0625    0.0000 N   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  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END

HMDB0253801
     RDKit          3D
Kinetin riboside
 42 45  0  0  0  0  0  0  0  0999 V2000
   -6.6910   -0.0569    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.0949    1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    0.7959    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    1.0096    1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    0.9119   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.8792   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.7137    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    1.4177    0.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    0.3947   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.3040   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.0239   -0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.7108   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -0.1956   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -0.5681    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    0.2192    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.0412    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339    0.7608   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.2974   -1.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.6344   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.9369   -1.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.0768   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.3322   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.4623   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.0862   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -1.2887   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    0.7042    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -0.8862    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    0.6830    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.7967    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    1.7697   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    2.5143    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    0.7949    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.5683   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -1.8032   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -1.3454    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3239    0.1644    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218    1.7823   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -2.4326   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -0.4455   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -2.2308   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    0.4547   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -1.4184   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 21  6  1  0
 21  9  1  0
 17 13  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END


  Mrv1652309112114392D          

 25 28  0  0  0  0            999 V2000
    3.5809    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260    3.7849    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
    3.2789    2.0625    0.0000 N   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  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253801

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)

> <INCHI_KEY>
CAGLGYNQQSIUGX-UHFFFAOYSA-N

> <FORMULA>
C15H17N5O5

> <MOLECULAR_WEIGHT>
347.331

> <EXACT_MASS>
347.122968667

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.930749810207544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.0045400290000002

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.865889687164433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45300627161815

> <JCHEM_PKA_STRONGEST_BASIC>
3.676613920189313

> <JCHEM_POLAR_SURFACE_AREA>
138.69000000000003

> <JCHEM_REFRACTIVITY>
85.69249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kinetin riboside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253801
     RDKit          3D
Kinetin riboside
 42 45  0  0  0  0  0  0  0  0999 V2000
   -6.6910   -0.0569    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.0949    1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    0.7959    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    1.0096    1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    0.9119   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.8792   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.7137    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    1.4177    0.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    0.3947   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.3040   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.0239   -0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.7108   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -0.1956   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -0.5681    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    0.2192    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.0412    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339    0.7608   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.2974   -1.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.6344   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.9369   -1.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.0768   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.3322   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.4623   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.0862   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -1.2887   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    0.7042    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -0.8862    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    0.6830    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.7967    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    1.7697   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    2.5143    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    0.7949    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.5683   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -1.8032   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -1.3454    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3239    0.1644    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218    1.7823   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -2.4326   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -0.4455   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -2.2308   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    0.4547   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -1.4184   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 21  6  1  0
 21  9  1  0
 17 13  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  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       6.684   8.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.224   8.530   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.700   7.065   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.208   7.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.752  -3.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.382  -2.416   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.136  -4.862   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.297  -6.393   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.322  -5.897   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.292  -3.186   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0253801
HETATM    1  O1  UNL     1      -6.691  -0.057   1.366  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.370   0.095   1.817  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.600   0.796   0.708  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.282   1.010   1.019  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.589   0.912  -0.178  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.173   0.879  -0.033  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.478   1.714   0.764  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.841   1.418   0.673  1.00  0.00           N  
HETATM    9  C5  UNL     1       1.005   0.395  -0.180  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.099  -0.304  -0.642  1.00  0.00           C  
HETATM   11  N3  UNL     1       3.421   0.024  -0.200  1.00  0.00           N  
HETATM   12  C7  UNL     1       4.573  -0.711  -0.686  1.00  0.00           C  
HETATM   13  C8  UNL     1       5.826  -0.196  -0.093  1.00  0.00           C  
HETATM   14  C9  UNL     1       6.472  -0.568   1.053  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.598   0.219   1.159  1.00  0.00           C  
HETATM   16  C11 UNL     1       7.590   1.041   0.067  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.534   0.761  -0.635  1.00  0.00           O  
HETATM   18  N4  UNL     1       1.888  -1.297  -1.515  1.00  0.00           N  
HETATM   19  C12 UNL     1       0.660  -1.634  -1.953  1.00  0.00           C  
HETATM   20  N5  UNL     1      -0.381  -0.937  -1.485  1.00  0.00           N  
HETATM   21  C13 UNL     1      -0.289   0.077  -0.609  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.178  -0.332  -0.783  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.842  -1.462  -0.031  1.00  0.00           O  
HETATM   24  C15 UNL     1      -4.662  -0.086  -0.507  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.308  -1.289  -0.275  1.00  0.00           O  
HETATM   26  H1  UNL     1      -6.973   0.704   0.793  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.918  -0.886   2.008  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.348   0.683   2.744  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.067   1.797   0.514  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.902   1.770  -0.811  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.847   2.514   1.402  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.600   0.795   0.479  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.581  -0.568  -1.806  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.441  -1.803  -0.533  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.127  -1.345   1.727  1.00  0.00           H  
HETATM   36  H11 UNL     1       8.324   0.164   1.968  1.00  0.00           H  
HETATM   37  H12 UNL     1       8.322   1.782  -0.167  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.470  -2.433  -2.657  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.967  -0.445  -1.853  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.367  -2.231  -0.325  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.114   0.455  -1.346  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.023  -1.418  -0.958  1.00  0.00           H  
CONECT    1    2   26
CONECT    2    3   27   28
CONECT    3    4   24   29
CONECT    4    5
CONECT    5    6   22   30
CONECT    6    7   21
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   18
CONECT   11   12   32
CONECT   12   13   33   34
CONECT   13   14   14   17
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   18   19   19
CONECT   19   20   38
CONECT   20   21   21
CONECT   22   23   24   39
CONECT   23   40
CONECT   24   25   41
CONECT   25   42
END

HMDB0253801
     RDKit          3D
Kinetin riboside
 42 45  0  0  0  0  0  0  0  0999 V2000
   -6.6910   -0.0569    1.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697    0.0949    1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    0.7959    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2822    1.0096    1.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892    0.9119   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    0.8792   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    1.7137    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    1.4177    0.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    0.3947   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990   -0.3040   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.0239   -0.2004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731   -0.7108   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -0.1956   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -0.5681    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    0.2192    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899    1.0412    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5339    0.7608   -0.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880   -1.2974   -1.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -1.6344   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.9369   -1.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    0.0768   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -0.3322   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.4623   -0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623   -0.0862   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3079   -1.2887   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    0.7042    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -0.8862    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3478    0.6830    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672    1.7967    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    1.7697   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    2.5143    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    0.7949    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.5683   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -1.8032   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1267   -1.3454    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3239    0.1644    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3218    1.7823   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -2.4326   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -0.4455   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -2.2308   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    0.4547   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232   -1.4184   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 21  6  1  0
 21  9  1  0
 17 13  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Furfuryladenine riboside	MeSH
KR (Kinetin riboside)	MeSH
N6-Furfuryladenosine	MeSH
Kinetin riboside	MeSH

Chemical Formula

C₁₅H₁₇N₅O₅

Average Molecular Weight

347.331

Monoisotopic Molecular Weight

347.122968667

IUPAC Name

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

Traditional Name

kinetin riboside

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=CO1

InChI Identifier

InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)

InChI Key

CAGLGYNQQSIUGX-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
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Secondary aliphatic/aromatic amine
Monosaccharide
Imidolactam
N-substituted imidazole
Pyrimidine
Heteroaromatic compound
Imidazole
Furan
Azole
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Secondary amine
Amine
Organonitrogen compound
Alcohol
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Hydrocarbon derivative
Organic nitrogen compound
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	-0.16	ALOGPS
logP	-1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.69 m³·mol⁻¹	ChemAxon
Polarizability	34.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	168.563	30932474
DeepCCS	[M-H]-	166.205	30932474
DeepCCS	[M-2H]-	199.941	30932474
DeepCCS	[M+Na]+	175.168	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.6	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.1	32859911
AllCCS	[M-H]-	178.4	32859911
AllCCS	[M+Na-2H]-	178.0	32859911
AllCCS	[M+HCOO]-	177.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kinetin riboside	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=CO1	3928.9	Standard polar	33892256
Kinetin riboside	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=CO1	2447.0	Standard non polar	33892256
Kinetin riboside	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NCC1=CC=CO1	3251.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kinetin riboside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=CO4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3066.9	Semi standard non polar	33892256
Kinetin riboside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=CO4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3038.3	Standard non polar	33892256
Kinetin riboside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=CO4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3766.8	Standard polar	33892256
Kinetin riboside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=CO4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3707.8	Semi standard non polar	33892256
Kinetin riboside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=CO4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3745.6	Standard non polar	33892256
Kinetin riboside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=CO4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4004.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac0-9043000000-ce76bb9282830a5cddcb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kinetin riboside GC-MS (TBDMS_2_5) - 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 - Kinetin riboside 10V, Positive-QTOF	splash10-014j-0098000000-dc6d0adcd37c0b516aec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetin riboside 20V, Positive-QTOF	splash10-014i-2191000000-2ff61dca452250e0529a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetin riboside 40V, Positive-QTOF	splash10-001i-9330000000-17d8eea15c4fe08d0165	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetin riboside 10V, Negative-QTOF	splash10-01ot-0059000000-4c6280df597891c34acb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetin riboside 20V, Negative-QTOF	splash10-03di-0193000000-f1337bfffde47c97b418	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetin riboside 40V, Negative-QTOF	splash10-001i-0910000000-4481db4a3ef960144c33	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

3700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3832

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 Kinetin riboside (HMDB0253801)

MOL for HMDB0253801 (Kinetin riboside)

3D MOL for HMDB0253801 (Kinetin riboside)

3D SDF for HMDB0253801 (Kinetin riboside)

3D-SDF for HMDB0253801 (Kinetin riboside)

PDB for HMDB0253801 (Kinetin riboside)

3D PDB for HMDB0253801 (Kinetin riboside)

SMILES for HMDB0253801 (Kinetin riboside)

INCHI for HMDB0253801 (Kinetin riboside)

Structure for HMDB0253801 (Kinetin riboside)

3D Structure for HMDB0253801 (Kinetin riboside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra