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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:31:29 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040912

Secondary Accession Numbers

HMDB40912

Metabolite Identification

Common Name

N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine

Description

N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 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. N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make N-[(5-hydroxy-2-pyridinyl)methyl]adenosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine.

Structure

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


  Mrv0541 05061312142D          

 27 30  0  0  0  0            999 V2000
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17  8  2  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 19  6  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21  7  2  0  0  0  0
 21 11  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 24  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
M  END

HMDB0040912
     RDKit          3D
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.6601    2.4340   -0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.4673    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.4413    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.9531    0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    0.6505   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    0.4712    0.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    1.0070    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.6594    2.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.0947    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6938    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -0.5453    1.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -1.1477    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.6436    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.4236   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.8767   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    0.2572   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    0.6874   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.8089   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -1.2159    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -1.4055   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -1.5183   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.9360   -0.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.2188    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -0.5846   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -1.6920    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.2811   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -1.4463   -0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4530    3.2874   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    0.9253   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    1.8929    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.3236    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.4662   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    1.6254    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.0199    2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -1.0074    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.2654    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.9211    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    1.7045   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7245    1.3988   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012   -1.3110   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -2.0966   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.7058   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -1.4156    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    0.3701   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -1.5825   -1.7406 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
 16 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  3  1  0
 23  6  1  0
 23  9  1  0
 19 13  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END


  Mrv0541 05061312142D          

 27 30  0  0  0  0            999 V2000
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17  8  2  0  0  0  0
 18  3  1  0  0  0  0
 18 14  1  0  0  0  0
 19  6  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  2  0  0  0  0
 21  7  2  0  0  0  0
 21 11  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  5  1  0  0  0  0
 24  9  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040912

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C(NCC3=NC=C(O)C=C3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20)

> <INCHI_KEY>
IRZNDKKKFMEHTG-UHFFFAOYSA-N

> <FORMULA>
C16H18N6O5

> <MOLECULAR_WEIGHT>
374.3513

> <EXACT_MASS>
374.133867716

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99526298395882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-1.504552531333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.454066780916175

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.632707153938064

> <JCHEM_PKA_STRONGEST_BASIC>
4.8452614003213945

> <JCHEM_POLAR_SURFACE_AREA>
158.67

> <JCHEM_REFRACTIVITY>
92.6034

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040912
     RDKit          3D
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.6601    2.4340   -0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.4673    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.4413    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.9531    0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    0.6505   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    0.4712    0.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    1.0070    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.6594    2.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.0947    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6938    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -0.5453    1.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -1.1477    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.6436    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.4236   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.8767   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    0.2572   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    0.6874   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.8089   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -1.2159    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -1.4055   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -1.5183   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.9360   -0.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.2188    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -0.5846   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -1.6920    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.2811   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -1.4463   -0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4530    3.2874   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    0.9253   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    1.8929    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.3236    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.4662   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    1.6254    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.0199    2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -1.0074    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.2654    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.9211    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    1.7045   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7245    1.3988   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012   -1.3110   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -2.0966   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.7058   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -1.4156    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    0.3701   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -1.5825   -1.7406 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
 16 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  3  1  0
 23  6  1  0
 23  9  1  0
 19 13  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.924   9.003   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.258  12.853   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    9                                                       
CONECT    3    8   18                                                       
CONECT    4    9   17                                                       
CONECT    5   10   23                                                       
CONECT    6   19   20                                                       
CONECT    7   21   22                                                       
CONECT    8    1    3   17                                                  
CONECT    9    2    4   24                                                  
CONECT   10    5   12   27                                                  
CONECT   11   14   15   21                                                  
CONECT   12   10   13   25                                                  
CONECT   13   12   16   26                                                  
CONECT   14   11   18   19                                                  
CONECT   15   11   20   22                                                  
CONECT   16   13   22   27                                                  
CONECT   17    4    8                                                       
CONECT   18    3   14                                                       
CONECT   19    6   14                                                       
CONECT   20    6   15                                                       
CONECT   21    7   11                                                       
CONECT   22    7   15   16                                                  
CONECT   23    5                                                            
CONECT   24    9                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   10   16                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0040912
HETATM    1  O1  UNL     1      -5.660   2.434  -0.624  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.086   1.467   0.287  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.984   0.441   0.424  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.799   0.953   0.873  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.799   0.651  -0.008  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.511   0.471   0.604  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.174   1.007   1.791  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.091   0.659   2.091  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.564  -0.095   1.103  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.790  -0.694   0.931  1.00  0.00           C  
HETATM   11  N3  UNL     1       2.791  -0.545   1.921  1.00  0.00           N  
HETATM   12  C7  UNL     1       4.088  -1.148   1.788  1.00  0.00           C  
HETATM   13  C8  UNL     1       4.826  -0.644   0.597  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.377   0.424  -0.153  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.088   0.877  -1.270  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.262   0.257  -1.644  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.998   0.687  -2.758  1.00  0.00           O  
HETATM   18  C12 UNL     1       6.681  -0.809  -0.868  1.00  0.00           C  
HETATM   19  N4  UNL     1       5.975  -1.216   0.196  1.00  0.00           N  
HETATM   20  N5  UNL     1       1.963  -1.405  -0.198  1.00  0.00           N  
HETATM   21  C13 UNL     1       0.965  -1.518  -1.116  1.00  0.00           C  
HETATM   22  N6  UNL     1      -0.232  -0.936  -0.953  1.00  0.00           N  
HETATM   23  C14 UNL     1      -0.453  -0.219   0.151  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.252  -0.585  -0.759  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.136  -1.692   0.075  1.00  0.00           O  
HETATM   26  C16 UNL     1      -4.743  -0.281  -0.867  1.00  0.00           C  
HETATM   27  O5  UNL     1      -5.502  -1.446  -0.896  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.453   3.287  -0.177  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.987   0.925  -0.089  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.247   1.893   1.302  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.331  -0.324   1.178  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.705   1.466  -0.772  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.777   1.625   2.447  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.566   0.020   2.764  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.677  -1.007   2.712  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.956  -2.265   1.693  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.466   0.921   0.123  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.733   1.704  -1.846  1.00  0.00           H  
HETATM   39  H12 UNL     1       7.725   1.399  -2.654  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.601  -1.311  -1.142  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.131  -2.097  -2.016  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.775  -0.706  -1.730  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.812  -1.416   0.967  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.931   0.370  -1.736  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.967  -1.582  -1.741  1.00  0.00           H  
CONECT    1    2   28
CONECT    2    3   29   30
CONECT    3    4   26   31
CONECT    4    5
CONECT    5    6   24   32
CONECT    6    7   23
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   10   23
CONECT   10   11   20
CONECT   11   12   34
CONECT   12   13   35   36
CONECT   13   14   14   19
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   19   40
CONECT   20   21   21
CONECT   21   22   41
CONECT   22   23   23
CONECT   24   25   26   42
CONECT   25   43
CONECT   26   27   44
CONECT   27   45
END

HMDB0040912
     RDKit          3D
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.6601    2.4340   -0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0856    1.4673    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    0.4413    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993    0.9531    0.8731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    0.6505   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    0.4712    0.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    1.0070    1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.6594    2.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.0947    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.6938    0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -0.5453    1.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -1.1477    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.6436    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.4236   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.8767   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    0.2572   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    0.6874   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813   -0.8089   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -1.2159    0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -1.4055   -0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -1.5183   -1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.9360   -0.9533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4527   -0.2188    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -0.5846   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360   -1.6920    0.0749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -0.2811   -0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -1.4463   -0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4530    3.2874   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    0.9253   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2466    1.8929    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.3236    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    1.4662   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767    1.6254    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.0199    2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -1.0074    2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -2.2654    1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661    0.9211    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327    1.7045   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7245    1.3988   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012   -1.3110   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -2.0966   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.7058   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -1.4156    0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    0.3701   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673   -1.5825   -1.7406 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
 16 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26  3  1  0
 23  6  1  0
 23  9  1  0
 19 13  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
 27 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(5-Hydroxy-2-pyridinylmethylamino)-9b-ribofuranosylpurine	HMDB
AMG 1	HMDB
AMG-1	HMDB, MeSH
N-((5-Hydroxy-2-pyridinyl)methyl)-adenosine	HMDB
6-(5-Hydroxy-2-pyridylmethylamino)-9-beta-ribofuranosylpurine	MeSH

Chemical Formula

C₁₆H₁₈N₆O₅

Average Molecular Weight

374.3513

Monoisotopic Molecular Weight

374.133867716

IUPAC Name

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

Traditional Name

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

CAS Registry Number

123369-41-5

SMILES

OCC1OC(C(O)C1O)N1C=NC2=C(NCC3=NC=C(O)C=C3)N=CN=C12

InChI Identifier

InChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20)

InChI Key

IRZNDKKKFMEHTG-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
2-pyridylmethylamine
Aminopyrimidine
Hydroxypyridine
Secondary aliphatic/aromatic amine
Monosaccharide
N-substituted imidazole
Pyridine
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Secondary amine
Oxacycle
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040912)
Cytoplasm (HMDB: HMDB0040912)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040912)

Source

Exogenous

Exogenous (HMDB: HMDB0040912)

Food

Food (HMDB: HMDB0040912)

Plant (HMDB: HMDB0040912)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040912)

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
Water Solubility	3.45 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-1.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.6 m³·mol⁻¹	ChemAxon
Polarizability	37 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
DarkChem	[M+H]+	186.239	31661259
DarkChem	[M-H]-	186.415	31661259
DeepCCS	[M-2H]-	217.253	30932474
DeepCCS	[M+Na]+	192.48	30932474
AllCCS	[M+H]+	187.7	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.2	32859911
AllCCS	[M+Na]+	191.0	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NCC3=NC=C(O)C=C3)N=CN=C12	4221.6	Standard polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NCC3=NC=C(O)C=C3)N=CN=C12	2529.9	Standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine	OCC1OC(C(O)C1O)N1C=NC2=C(NCC3=NC=C(O)C=C3)N=CN=C12	3791.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C(O)C1O	3811.5	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TMS,isomer #2	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(NCC3=CC=C(O)C=N3)N=CN=C21	3819.1	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C1O	3834.0	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CNC2=NC=NC3=C2N=CN3C2OC(CO)C(O)C2O)N=C1	3623.9	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TMS,isomer #5	C[Si](C)(C)N(CC1=CC=C(O)C=N1)C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O	3697.6	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O[Si](C)(C)C)C=N4)N=CN=C32)C(O)C1O	3537.5	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CN(C2=NC=NC3=C2N=CN3C2OC(CO)C(O)C2O)[Si](C)(C)C)N=C1	3524.2	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C(O[Si](C)(C)C)C1O	3677.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C(O)C1O[Si](C)(C)C	3696.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C)N=CN=C32)C(O)C1O	3627.0	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C1O[Si](C)(C)C	3701.7	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CNC2=NC=NC3=C2N=CN3C2OC(CO)C(O)C2O[Si](C)(C)C)N=C1	3537.5	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #7	C[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N(CC3=CC=C(O)C=N3)[Si](C)(C)C)N=CN=C21	3626.8	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CNC2=NC=NC3=C2N=CN3C2OC(CO)C(O[Si](C)(C)C)C2O)N=C1	3549.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C)N=CN=C32)C1O	3646.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O[Si](C)(C)C)C=N4)N=CN=C32)C(O[Si](C)(C)C)C1O	3500.6	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CN(C2=NC=NC3=C2N=CN3C2OC(CO)C(O[Si](C)(C)C)C2O)[Si](C)(C)C)N=C1	3477.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O[Si](C)(C)C)C=N4)N=CN=C32)C(O)C1O[Si](C)(C)C	3500.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O[Si](C)(C)C)C=N4)[Si](C)(C)C)N=CN=C32)C(O)C1O	3483.2	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3555.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #5	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3534.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #6	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3542.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CNC2=NC=NC3=C2N=CN3C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)N=C1	3506.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C)N=CN=C32)C1O[Si](C)(C)C	3550.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CN(C2=NC=NC3=C2N=CN3C2OC(CO)C(O)C2O[Si](C)(C)C)[Si](C)(C)C)N=C1	3474.8	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O[Si](C)(C)C)C=N4)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3463.8	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TMS,isomer #2	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O[Si](C)(C)C)C=N4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O	3443.1	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TMS,isomer #3	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O[Si](C)(C)C)C=N4)[Si](C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C	3447.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TMS,isomer #4	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3480.5	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CN(C2=NC=NC3=C2N=CN3C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)[Si](C)(C)C)N=C1	3452.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O[Si](C)(C)C)C=N4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3443.5	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,5TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O[Si](C)(C)C)C=N4)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3265.7	Standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C(O)C1O	4029.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(NCC3=CC=C(O)C=N3)N=CN=C21	4037.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C1O	4048.7	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC2=NC=NC3=C2N=CN3C2OC(CO)C(O)C2O)N=C1	3865.9	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=N1)C1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O	3945.7	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=N4)N=CN=C32)C(O)C1O	3981.0	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C2=NC=NC3=C2N=CN3C2OC(CO)C(O)C2O)[Si](C)(C)C(C)(C)C)N=C1	3968.8	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4104.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4119.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4077.8	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4126.6	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC2=NC=NC3=C2N=CN3C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)N=C1	3966.3	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC1N1C=NC2=C(N(CC3=CC=C(O)C=N3)[Si](C)(C)C(C)(C)C)N=CN=C21	4083.0	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC2=NC=NC3=C2N=CN3C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)N=C1	3971.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O	4094.6	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=N4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4039.2	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C2=NC=NC3=C2N=CN3C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)[Si](C)(C)C(C)(C)C)N=C1	4062.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=N4)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4046.8	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=N4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O	4079.0	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O)C=N4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4126.5	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4138.9	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4150.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CNC2=NC=NC3=C2N=CN3C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)N=C1	4042.2	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O[Si](C)(C)C(C)(C)C	4145.2	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C2=NC=NC3=C2N=CN3C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1	4060.5	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(NCC4=CC=C(O[Si](C)(C)C(C)(C)C)C=N4)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4162.9	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=N4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O[Si](C)(C)C(C)(C)C)C1O	4167.1	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O[Si](C)(C)C(C)(C)C)C=N4)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1O[Si](C)(C)C(C)(C)C	4175.9	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(CC4=CC=C(O)C=N4)[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	4189.4	Semi standard non polar	33892256
N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CN(C2=NC=NC3=C2N=CN3C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C1	4170.9	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 - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-9035000000-4bcbd2545329dac344c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine GC-MS (4 TMS) - 70eV, Positive	splash10-0002-2111049000-5d4294a69924e17ea707	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 10V, Positive-QTOF	splash10-052f-0494000000-423a99dd114041b530c0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 20V, Positive-QTOF	splash10-0a4l-0970000000-c1b028c806e1f12db367	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 40V, Positive-QTOF	splash10-0a4i-2920000000-cd2f9a8f775ad61a183d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 10V, Positive-QTOF	splash10-052f-0494000000-423a99dd114041b530c0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 20V, Positive-QTOF	splash10-0a4l-0970000000-c1b028c806e1f12db367	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 40V, Positive-QTOF	splash10-0a4i-2920000000-cd2f9a8f775ad61a183d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 10V, Negative-QTOF	splash10-00dl-0179000000-59eeb93e9078c643f42c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 20V, Negative-QTOF	splash10-0006-0390000000-cb9a7ca613b1da2e39d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 40V, Negative-QTOF	splash10-001i-1940000000-28ae66f2f9576f0d33b3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 10V, Negative-QTOF	splash10-00dl-0179000000-59eeb93e9078c643f42c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 20V, Negative-QTOF	splash10-0006-0390000000-cb9a7ca613b1da2e39d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 40V, Negative-QTOF	splash10-001i-1940000000-28ae66f2f9576f0d33b3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 10V, Positive-QTOF	splash10-004l-0049000000-4c9502a1651f87798eb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 20V, Positive-QTOF	splash10-052f-0389000000-6aeb25c90ac583bf123a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 40V, Positive-QTOF	splash10-0006-4981000000-8e3c94866dc48a35c185	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 10V, Negative-QTOF	splash10-00di-0019000000-284e6e109e3e7b883c70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 20V, Negative-QTOF	splash10-052f-3398000000-bdfaf6477a2fc29ae41e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine 40V, Negative-QTOF	splash10-001i-1920000000-3b527cf6f6e1a9550c8d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020751

KNApSAcK ID

C00055461

Chemspider ID

35015047

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78302078

PDB ID

Not Available

ChEBI ID

175808

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine (HMDB0040912)

MOL for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

3D MOL for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

3D SDF for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

3D-SDF for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

PDB for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

3D PDB for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

SMILES for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

INCHI for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

Structure for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

3D Structure for HMDB0040912 (N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra