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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:44:32 UTC

Update Date

2021-09-26 22:57:32 UTC

HMDB ID

HMDB0247685

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine

Description

N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-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. Based on a literature review very few articles have been published on N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(1r)-2,3-dihydro-1h-inden-1-yl]-adenosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 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


  Mrv1652309112102442D          

 28 32  0  0  0  0            999 V2000
    4.0796    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    2.1394    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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END

HMDB0247685
     RDKit          3D
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine
 49 53  0  0  0  0  0  0  0  0999 V2000
    7.2880    0.0465   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.6242   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.5503    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.0852    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    0.4059    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.6934    1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    1.1814    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    1.3455    1.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.9630    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.9218   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.3544    0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    1.3345   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    1.9215    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111    0.7663    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -0.4272    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -1.6687    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -2.5932   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.2698   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.0079   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -0.0765   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.4775   -1.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.0806   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    0.1338   -1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    0.5599    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -1.0308    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -1.4170   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -0.8896    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -1.7641   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    0.7625   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    1.6861   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    0.0695   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    1.1530    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6247    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    1.4191    3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.6922    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    1.8481   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    2.8418    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    2.0096   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    0.7738    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.8550    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -1.9335    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092   -3.6001   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -3.0072   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -0.7494   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.2776   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -1.7371    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.3646   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.9953    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -2.3714    0.4318 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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 24  6  1  0
 24  9  1  0
 20 12  1  0
 20 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END


  Mrv1652309112102442D          

 28 32  0  0  0  0            999 V2000
    4.0796    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7471    2.1394    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  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247685

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)

> <INCHI_KEY>
FSKMJUWPFLDDRS-UHFFFAOYSA-N

> <FORMULA>
C19H21N5O4

> <MOLECULAR_WEIGHT>
383.408

> <EXACT_MASS>
383.159354176

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00357670216793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6-[(2,3-dihydro-1H-inden-1-yl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.4794375683333329

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.881372957318277

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453622751747755

> <JCHEM_PKA_STRONGEST_BASIC>
3.6664400971788593

> <JCHEM_POLAR_SURFACE_AREA>
125.55000000000001

> <JCHEM_REFRACTIVITY>
100.88239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247685
     RDKit          3D
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine
 49 53  0  0  0  0  0  0  0  0999 V2000
    7.2880    0.0465   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.6242   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.5503    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.0852    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    0.4059    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.6934    1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    1.1814    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    1.3455    1.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.9630    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.9218   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.3544    0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    1.3345   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    1.9215    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111    0.7663    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -0.4272    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -1.6687    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -2.5932   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.2698   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.0079   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -0.0765   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.4775   -1.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.0806   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    0.1338   -1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    0.5599    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -1.0308    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -1.4170   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -0.8896    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -1.7641   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    0.7625   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    1.6861   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    0.0695   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    1.1530    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6247    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    1.4191    3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.6922    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    1.8481   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    2.8418    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    2.0096   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    0.7738    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.8550    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -1.9335    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092   -3.6001   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -3.0072   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -0.7494   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.2776   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -1.7371    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.3646   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.9953    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -2.3714    0.4318 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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 24  6  1  0
 24  9  1  0
 20 12  1  0
 20 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.615   6.152   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.122   6.472   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.892   5.138   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.398   4.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.874   3.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.843   2.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.337   2.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.861   3.994   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.121   3.850   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.454   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.752  -3.186   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.846  -4.432   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.382  -3.956   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.382  -2.416   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.136  -4.862   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.297  -6.393   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.322  -5.897   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.292  -3.186   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8    1   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0247685
HETATM    1  O1  UNL     1       7.288   0.047  -0.532  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.043   0.624  -0.838  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.205   0.550   0.398  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.942   1.085   0.247  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.183   0.406   1.191  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.804   0.693   1.173  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.087   1.181   2.221  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.191   1.346   1.885  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.303   0.963   0.614  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.407   0.922  -0.248  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.656   1.354   0.257  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.841   1.334  -0.576  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.998   1.921   0.241  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.211   0.766   1.228  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.092  -0.427   0.327  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.640  -1.669   0.440  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.383  -2.593  -0.552  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.592  -2.270  -1.633  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.045  -1.008  -1.729  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.291  -0.076  -0.748  1.00  0.00           C  
HETATM   21  N4  UNL     1      -1.197   0.477  -1.498  1.00  0.00           N  
HETATM   22  C16 UNL     1       0.012   0.081  -1.935  1.00  0.00           C  
HETATM   23  N5  UNL     1       1.048   0.134  -1.079  1.00  0.00           N  
HETATM   24  C17 UNL     1       0.929   0.560   0.173  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.533  -1.031   0.868  1.00  0.00           C  
HETATM   26  O3  UNL     1       3.120  -1.417  -0.392  1.00  0.00           O  
HETATM   27  C19 UNL     1       5.052  -0.890   0.798  1.00  0.00           C  
HETATM   28  O4  UNL     1       5.617  -1.764  -0.102  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.861   0.762  -0.139  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.204   1.686  -1.134  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.642   0.070  -1.687  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.718   1.153   1.187  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.638   0.625   2.181  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.476   1.419   3.223  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.732   1.692   1.237  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.693   1.848  -1.524  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.691   2.842   0.763  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.876   2.010  -0.397  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.437   0.774   2.014  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.243   0.855   1.604  1.00  0.00           H  
HETATM   41  H13 UNL     1      -6.273  -1.933   1.299  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.809  -3.600  -0.491  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.388  -3.007  -2.423  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.416  -0.749  -2.598  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.146  -0.278  -2.965  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.232  -1.737   1.662  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.929  -2.365  -0.483  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.476  -0.995   1.837  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.220  -2.371   0.432  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   25   33
CONECT    6    7   24
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11   21
CONECT   11   12   35
CONECT   12   13   20   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   16   20
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   21   22   22
CONECT   22   23   45
CONECT   23   24   24
CONECT   25   26   27   46
CONECT   26   47
CONECT   27   28   48
CONECT   28   49
END

HMDB0247685
     RDKit          3D
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine
 49 53  0  0  0  0  0  0  0  0999 V2000
    7.2880    0.0465   -0.5320 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427    0.6242   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.5503    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    1.0852    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    0.4059    1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.6934    1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    1.1814    2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911    1.3455    1.8848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    0.9630    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.9218   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562    1.3544    0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    1.3345   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984    1.9215    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111    0.7663    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917   -0.4272    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -1.6687    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3835   -2.5932   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -2.2698   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.0079   -1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -0.0765   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.4775   -1.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    0.0806   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    0.1338   -1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    0.5599    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -1.0308    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -1.4170   -0.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522   -0.8896    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -1.7641   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    0.7625   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    1.6861   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    0.0695   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    1.1530    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6247    2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    1.4191    3.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.6922    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6933    1.8481   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    2.8418    0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    2.0096   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    0.7738    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.8550    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2728   -1.9335    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092   -3.6001   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876   -3.0072   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155   -0.7494   -2.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -0.2776   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -1.7371    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.3646   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4757   -0.9953    1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196   -2.3714    0.4318 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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  5 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 24  6  1  0
 24  9  1  0
 20 12  1  0
 20 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2,3-Dihydro-1H-inden-1-yl)adenosine	HMDB
N-(2,3-Dihydro-1H-inden-1-yl)adenosine, (R)-isomer	HMDB

Chemical Formula

C₁₉H₂₁N₅O₄

Average Molecular Weight

383.408

Monoisotopic Molecular Weight

383.159354176

IUPAC Name

2-{6-[(2,3-dihydro-1H-inden-1-yl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Traditional Name

2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C12

InChI Identifier

InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)

InChI Key

FSKMJUWPFLDDRS-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
Indane
Purine
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Imidolactam
Benzenoid
Pyrimidine
Oxolane
Azole
Heteroaromatic compound
Imidazole
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Primary alcohol
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.98	ALOGPS
logP	0.48	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	3.67	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	4	ChemAxon
Refractivity	100.88 m³·mol⁻¹	ChemAxon
Polarizability	40 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	210.917	30932474
DeepCCS	[M+Na]+	186.145	30932474
AllCCS	[M+H]+	191.4	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C12	4269.2	Standard polar	33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C12	2788.8	Standard non polar	33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine	OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2NC1CCC2=CC=CC=C12	3748.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3331.0	Semi standard non polar	33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3465.2	Standard non polar	33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TMS,isomer #1	C[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4079.1	Standard polar	33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[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	3967.7	Semi standard non polar	33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[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	4275.9	Standard non polar	33892256
N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N(C4CCC5=CC=CC=C54)[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	4318.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avl-9125000000-ca4b30a9f618b85bcf26	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	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-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 10V, Positive-QTOF	splash10-0ue9-0098000000-cd28fd01460a6dd6ebb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 20V, Positive-QTOF	splash10-0udi-0291000000-59b80fcdd1aac44e8f45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 40V, Positive-QTOF	splash10-0gc9-1931000000-74efd474dc8d510cad6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 10V, Negative-QTOF	splash10-0f89-0059000000-2221e6a0f766b667fd73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 20V, Negative-QTOF	splash10-0udi-0093000000-270e417ca541300d751e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine 40V, Negative-QTOF	splash10-001i-0910000000-39c9f91c4a65cda00a97	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

14805632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13424661

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 N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine (HMDB0247685)

MOL for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

3D MOL for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

3D SDF for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

3D-SDF for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

PDB for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

3D PDB for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

SMILES for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

INCHI for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

Structure for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

3D Structure for HMDB0247685 (N-[(1R)-2,3-Dihydro-1H-inden-1-yl]-adenosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra