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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:03:50 UTC

Update Date

2021-09-22 21:03:50 UTC

HMDB ID

HMDB0301782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methylthio-N6-(delta2-isopentenyl)adenosine

Description

2-methylthio-n6-(delta2-isopentenyl)adenosine, also known as n(6)-(delta(2)-isopentenyl)-2-methylthioadenosine or 2-mtia, is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. 2-methylthio-n6-(delta2-isopentenyl)adenosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-methylthio-n6-(delta2-isopentenyl)adenosine can be found in cauliflower, which makes 2-methylthio-n6-(delta2-isopentenyl)adenosine a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221202D          

 26 28  0  0  1  0            999 V2000
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   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
    4.0668   -1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   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
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  6  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0301782
     RDKit          3D
2-Methylthio-N6-(delta2-isopentenyl)adenosine
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.1921   -2.4102   -3.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.6797   -2.9982 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -0.6051   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -0.8372   -0.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -0.7901    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.0439    1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.3480    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.2510   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    0.3235   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507   -0.1277    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275    1.4085   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.4955    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -0.3714    2.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -0.0633    3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    0.0102    1.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.3130    1.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6350   -0.5023    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    0.1439   -0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3384    0.1237   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.7781   -2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.5819    0.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7005    1.7910    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    1.7226    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3115    2.6857    1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.2525    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -0.3207   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.5486   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -3.1074   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.6772   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -1.0107    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -1.6025    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -2.2596    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    0.0650   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -0.0589    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    0.4252    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -1.1977    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    1.7563   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.2892   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.0725   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0898    3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    0.1676    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -0.3125    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.9134   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.6324   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241    0.2192   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906    2.2977   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047    0.8890    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    1.8523    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    3.1489    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  2  0
 26  3  1  0
 25 12  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  1
 18 42  1  6
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
M  END


  Mrv0541 02241221202D          

 26 28  0  0  1  0            999 V2000
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   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
    4.0668   -1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   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
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 14 19  1  6  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301782

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NC(NCC=C(C)C)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
VZQXUWKZDSEQRR-SDBHATRESA-N

> <FORMULA>
C16H23N5O4S

> <MOLECULAR_WEIGHT>
381.45

> <EXACT_MASS>
381.147074939

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52693806326479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolane-3,4-diol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.8789894596666663

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.889895762287551

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453952131996232

> <JCHEM_PKA_STRONGEST_BASIC>
3.9489729485699225

> <JCHEM_POLAR_SURFACE_AREA>
125.55000000000001

> <JCHEM_REFRACTIVITY>
100.51209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ms2i6a

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301782
     RDKit          3D
2-Methylthio-N6-(delta2-isopentenyl)adenosine
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.1921   -2.4102   -3.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.6797   -2.9982 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -0.6051   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -0.8372   -0.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -0.7901    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.0439    1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.3480    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.2510   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    0.3235   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507   -0.1277    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275    1.4085   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.4955    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -0.3714    2.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -0.0633    3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    0.0102    1.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.3130    1.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6350   -0.5023    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    0.1439   -0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3384    0.1237   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.7781   -2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.5819    0.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7005    1.7910    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    1.7226    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3115    2.6857    1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.2525    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -0.3207   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.5486   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -3.1074   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.6772   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -1.0107    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -1.6025    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -2.2596    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    0.0650   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -0.0589    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    0.4252    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -1.1977    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    1.7563   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.2892   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.0725   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0898    3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    0.1676    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -0.3125    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.9134   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.6324   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241    0.2192   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906    2.2977   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047    0.8890    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    1.8523    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    3.1489    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  2  0
 26  3  1  0
 25 12  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  1
 18 42  1  6
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       7.591  -2.843   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.555  -5.259   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.061  -6.934   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.185  -4.489   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.061  -3.584   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.126  -7.970   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.095  -9.114   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.590   2.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   4.087   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   4.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   6.397   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8    2   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    1                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   12   18                                                  
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0301782
HETATM    1  C1  UNL     1      -0.192  -2.410  -3.433  1.00  0.00           C  
HETATM    2  S1  UNL     1       0.206  -0.680  -2.998  1.00  0.00           S  
HETATM    3  C2  UNL     1       0.279  -0.605  -1.205  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.445  -0.837  -0.553  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.537  -0.790   0.785  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.795  -1.044   1.425  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.952  -1.348   0.626  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.308  -0.251  -0.325  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.496   0.323  -0.233  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.451  -0.128   0.807  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.828   1.408  -1.186  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.407  -0.495   1.518  1.00  0.00           C  
HETATM   13  N3  UNL     1       0.156  -0.371   2.830  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.156  -0.063   3.021  1.00  0.00           C  
HETATM   15  N4  UNL     1      -1.748   0.010   1.818  1.00  0.00           N  
HETATM   16  C11 UNL     1      -3.141   0.313   1.549  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.635  -0.502   0.566  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.606   0.144  -0.138  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.338   0.124  -1.637  1.00  0.00           C  
HETATM   20  O2  UNL     1      -5.323   0.778  -2.345  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.650   1.582   0.292  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.700   1.791   1.196  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.295   1.723   0.997  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.312   2.686   1.974  1.00  0.00           O  
HETATM   25  C16 UNL     1      -0.803  -0.253   0.882  1.00  0.00           C  
HETATM   26  N5  UNL     1      -0.804  -0.321  -0.462  1.00  0.00           N  
HETATM   27  H1  UNL     1      -1.311  -2.549  -3.489  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.148  -3.107  -2.632  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.183  -2.677  -4.433  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.881  -1.011   2.464  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.822  -1.602   1.263  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.744  -2.260   0.012  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.579   0.065  -1.089  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.030  -0.059   1.825  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.422   0.425   0.728  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.720  -1.198   0.638  1.00  0.00           H  
HETATM   37  H11 UNL     1       6.872   1.756  -1.085  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.171   2.289  -1.073  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.720   1.072  -2.249  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.610   0.090   3.999  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.759   0.168   2.466  1.00  0.00           H  
HETATM   42  H16 UNL     1      -5.606  -0.313   0.012  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.264  -0.913  -2.028  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.367   0.632  -1.870  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.124   0.219  -2.515  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.691   2.298  -0.553  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.005   0.889   1.511  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.524   1.852   0.226  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.189   3.149   1.955  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5
CONECT    5    6   12   12
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   10   34   35   36
CONECT   11   37   38   39
CONECT   12   13   25
CONECT   13   14   14
CONECT   14   15   40
CONECT   15   16   25
CONECT   16   17   23   41
CONECT   17   18
CONECT   18   19   21   42
CONECT   19   20   43   44
CONECT   20   45
CONECT   21   22   23   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   49
CONECT   25   26   26
END

HMDB0301782
     RDKit          3D
2-Methylthio-N6-(delta2-isopentenyl)adenosine
 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.1921   -2.4102   -3.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.6797   -2.9982 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -0.6051   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -0.8372   -0.5529 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374   -0.7901    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.0439    1.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -1.3480    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.2510   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    0.3235   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507   -0.1277    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8275    1.4085   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -0.4955    1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -0.3714    2.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557   -0.0633    3.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    0.0102    1.8176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408    0.3130    1.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6350   -0.5023    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    0.1439   -0.1376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3384    0.1237   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228    0.7781   -2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502    1.5819    0.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7005    1.7910    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952    1.7226    0.9968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3115    2.6857    1.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.2525    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -0.3207   -0.4618 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.5486   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -3.1074   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.6772   -4.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -1.0107    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8220   -1.6025    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -2.2596    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    0.0650   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297   -0.0589    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    0.4252    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198   -1.1977    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    1.7563   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.2892   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.0725   -2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.0898    3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    0.1676    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -0.3125    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637   -0.9134   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.6324   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1241    0.2192   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906    2.2977   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0047    0.8890    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    1.8523    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    3.1489    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  2  0
 26  3  1  0
 25 12  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  1
 18 42  1  6
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  6
 22 47  1  0
 23 48  1  6
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-thio-N-6-isopentyladenosine	ChEBI
2-Methylthio-N(6)-isopentenyladenosine	ChEBI
2-Methylthio-N-6-isopentenyladenosine	ChEBI
2-Mtia	ChEBI
MS2I6a	ChEBI
N(6)-(delta(2)-Isopentenyl)-2-methylthioadenosine	ChEBI
N(6)-(Δ(2)-isopentenyl)-2-methylthioadenosine	Generator
2-Methylthio-N(6)-(δ(2)-isopentenyl)adenosine	Generator
2-Methylthio-N6-(δ2-isopentenyl)adenosine	Generator

Chemical Formula

C₁₆H₂₃N₅O₄S

Average Molecular Weight

381.45

Monoisotopic Molecular Weight

381.147074939

IUPAC Name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolane-3,4-diol

Traditional Name

ms2i6a

CAS Registry Number

20859-00-1

SMILES

CSC1=NC(NCC=C(C)C)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1

InChI Identifier

InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1

InChI Key

VZQXUWKZDSEQRR-SDBHATRESA-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
Aryl thioether
Aminopyrimidine
Secondary aliphatic/aromatic amine
Alkylarylthioether
Monosaccharide
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Sulfenyl compound
Thioether
Organoheterocyclic compound
Azacycle
Oxacycle
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

nucleoside analogue (CHEBI:62875 )

Ontology

Not Available

Cauliflower (FooDB: FOOD00031)

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	0.99	ALOGPS
logP	0.88	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.55 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.51 m³·mol⁻¹	ChemAxon
Polarizability	40.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	189.334	32859911
AllCCS	[M+H-H2O]+	186.867	32859911
AllCCS	[M+Na]+	192.253	32859911
AllCCS	[M+NH4]+	191.604	32859911
AllCCS	[M-H]-	184.51	32859911
AllCCS	[M+Na-2H]-	184.82	32859911
AllCCS	[M+HCOO]-	185.295	32859911
DeepCCS	[M+H]+	190.941	30932474
DeepCCS	[M-H]-	188.545	30932474
DeepCCS	[M-2H]-	221.429	30932474
DeepCCS	[M+Na]+	197.525	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylthio-N6-(delta2-isopentenyl)adenosine,4TMS,isomer #1	CSC1=NC(N(CC=C(C)C)[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3175.4	Semi standard non polar	33892256
2-Methylthio-N6-(delta2-isopentenyl)adenosine,4TMS,isomer #1	CSC1=NC(N(CC=C(C)C)[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3034.2	Standard non polar	33892256
2-Methylthio-N6-(delta2-isopentenyl)adenosine,4TMS,isomer #1	CSC1=NC(N(CC=C(C)C)[Si](C)(C)C)=C2N=CN([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C2=N1	3978.1	Standard polar	33892256
2-Methylthio-N6-(delta2-isopentenyl)adenosine,4TBDMS,isomer #1	CSC1=NC(N(CC=C(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3834.8	Semi standard non polar	33892256
2-Methylthio-N6-(delta2-isopentenyl)adenosine,4TBDMS,isomer #1	CSC1=NC(N(CC=C(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	3699.8	Standard non polar	33892256
2-Methylthio-N6-(delta2-isopentenyl)adenosine,4TBDMS,isomer #1	CSC1=NC(N(CC=C(C)C)[Si](C)(C)C(C)(C)C)=C2N=CN([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C2=N1	4192.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 10V, Positive-QTOF	splash10-0udi-2094000000-ebcb7c0cd3439c25e7b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 20V, Positive-QTOF	splash10-0udi-4290000000-72c8ff10694eaf96b262	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 40V, Positive-QTOF	splash10-0gc0-9550000000-1ab32092f28e77dab8d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 10V, Negative-QTOF	splash10-001i-1079000000-319781de396300eebb3a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 20V, Negative-QTOF	splash10-0002-7190000000-7a082c9017f45cf335f4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 40V, Negative-QTOF	splash10-001j-4980000000-9faf0508f98f504c4d4c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 10V, Positive-QTOF	splash10-0ue9-0095000000-df2cd253cfebea9975b1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 20V, Positive-QTOF	splash10-0udi-0290000000-7b0de0bfd00aca3838e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 40V, Positive-QTOF	splash10-0089-9471000000-adcdc6ad9008f8cb08a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 10V, Negative-QTOF	splash10-001i-0129000000-4f35c7f58ef4bb4c9e61	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 20V, Negative-QTOF	splash10-0a5a-4089000000-ca9b33569306c9f43715	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylthio-N6-(delta2-isopentenyl)adenosine 40V, Negative-QTOF	splash10-003r-0920000000-2022e2df8c8f944ef326	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001401

KNApSAcK ID

C00000097

Chemspider ID

141722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161337

PDB ID

Not Available

ChEBI ID

62875

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

Not Available

Showing metabocard for 2-Methylthio-N6-(delta2-isopentenyl)adenosine (HMDB0301782)

MOL for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

3D MOL for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

3D SDF for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

3D-SDF for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

PDB for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

3D PDB for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

SMILES for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

INCHI for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

Structure for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

3D Structure for HMDB0301782 (2-Methylthio-N6-(delta2-isopentenyl)adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra