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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:08:26 UTC

Update Date

2021-09-26 23:10:19 UTC

HMDB ID

HMDB0255493

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-

Description

Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2. Based on a literature review very few articles have been published on Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Guanosine, 2'-deoxy-n-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- 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


  Mrv1652309112117082D          

 42 49  0  0  0  0            999 V2000
    4.6227    4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    5.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    6.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    6.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    4.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    5.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028    4.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    2.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    6.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    5.3659    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 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  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 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
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 23 36  1  0  0  0  0
 20 37  1  0  0  0  0
 19 38  1  0  0  0  0
 18 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 42  1  0  0  0  0
M  END

HMDB0255493
     RDKit          3D
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-
 69 76  0  0  0  0  0  0  0  0999 V2000
    1.7861   -5.1787    1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -4.0357    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -3.8156    0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.5919   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -2.4690   -1.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.2169   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.2076   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    1.1126   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    2.1890   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.9629   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    3.0528    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    2.8343    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    1.5717    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    1.4166    2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    0.1494    3.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -0.9157    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.7545    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.8244    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.6963    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.4378   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.6872    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.5059    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    1.2192   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    2.5127   -3.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    0.2621   -3.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.2108   -4.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -1.1209   -3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.0147   -4.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -1.5330    0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -1.7132    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -2.9683    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -2.8368    2.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -1.5061    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.8425    2.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.5875    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.2255    2.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8336    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    1.6933    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.9163    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    2.2516   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    2.4443   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.8563    0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -4.6802   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -3.3406   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.7422   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    3.1913   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    4.0356   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    3.6677    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    2.2733    3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325    0.0338    3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -1.9175    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.8036    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -2.5487   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.0661   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    2.5942   -4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    0.6898   -4.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.6027   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -1.4107   -3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -2.7145   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -1.1273    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.9950    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8582    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    2.3400    2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -0.2308    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    1.2085    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    0.0836   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    3.0761    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    2.1794   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    3.0101   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 31  2  1  0
 42 35  1  0
 27  6  1  0
 34 30  1  0
 20  7  2  0
 21 10  1  0
 22 13  1  0
 22 17  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 33 60  1  0
 35 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  1  0
 39 66  1  0
 40 67  1  0
 40 68  1  0
 41 69  1  0
M  END


  Mrv1652309112117082D          

 42 49  0  0  0  0            999 V2000
    4.6227    4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    5.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    6.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    6.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3697    5.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    4.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391    5.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4028    4.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    3.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    2.4393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0844    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    6.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    5.3659    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 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  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 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
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 23 36  1  0  0  0  0
 20 37  1  0  0  0  0
 19 38  1  0  0  0  0
 18 39  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255493

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CC1O)N1C=NC2=C1N=C(NC1C(O)C(O)C(O)C3=C1C1=C4C(C=CC5=C4C(C=C1)=CC=C5)=C3)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H27N5O7/c36-10-18-17(37)9-19(42-18)35-11-31-24-28(35)33-30(34-29(24)41)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(38)27(40)26(23)39/h1-8,11,17-19,23,25-27,36-40H,9-10H2,(H2,32,33,34,41)

> <INCHI_KEY>
WOKFWJGVLJVTLH-UHFFFAOYSA-N

> <FORMULA>
C30H27N5O7

> <MOLECULAR_WEIGHT>
569.574

> <EXACT_MASS>
569.191048229

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.84387574170749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-({4,5,6-trihydroxypentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),8,10,12(20),13,15,17-octaen-3-yl}amino)-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.42717359333333327

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.729141233387974

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.970670378718223

> <JCHEM_PKA_STRONGEST_BASIC>
0.49214480618627693

> <JCHEM_POLAR_SURFACE_AREA>
181.68999999999997

> <JCHEM_REFRACTIVITY>
149.27450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-({4,5,6-trihydroxypentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),8,10,12(20),13,15,17-octaen-3-yl}amino)-1H-purin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255493
     RDKit          3D
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-
 69 76  0  0  0  0  0  0  0  0999 V2000
    1.7861   -5.1787    1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -4.0357    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -3.8156    0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.5919   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -2.4690   -1.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.2169   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.2076   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    1.1126   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    2.1890   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.9629   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    3.0528    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    2.8343    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    1.5717    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    1.4166    2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    0.1494    3.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -0.9157    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.7545    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.8244    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.6963    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.4378   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.6872    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.5059    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    1.2192   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    2.5127   -3.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    0.2621   -3.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.2108   -4.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -1.1209   -3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.0147   -4.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -1.5330    0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -1.7132    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -2.9683    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -2.8368    2.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -1.5061    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.8425    2.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.5875    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.2255    2.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8336    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    1.6933    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.9163    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    2.2516   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    2.4443   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.8563    0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -4.6802   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -3.3406   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.7422   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    3.1913   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    4.0356   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    3.6677    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    2.2733    3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325    0.0338    3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -1.9175    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.8036    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -2.5487   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.0661   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    2.5942   -4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    0.6898   -4.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.6027   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -1.4107   -3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -2.7145   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -1.1273    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.9950    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8582    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    2.3400    2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -0.2308    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    1.2085    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    0.0836   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    3.0761    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    2.1794   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    3.0101   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 31  2  1  0
 42 35  1  0
 27  6  1  0
 34 30  1  0
 20  7  2  0
 21 10  1  0
 22 13  1  0
 22 17  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 33 60  1  0
 35 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  1  0
 39 66  1  0
 40 67  1  0
 40 68  1  0
 41 69  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       8.629   9.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.577  10.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.321  11.555   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.833  11.264   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.023   9.736   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.372   8.992   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.766   9.645   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.819   8.521   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.075   7.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.562   7.464   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.554   6.300   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.058   4.844   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.570   4.553   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.579   5.718   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.091   5.427   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      10.050   3.680   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      10.554   2.225   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.066   1.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.570   0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.562  -0.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.050  -0.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.546   1.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.034   1.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.026   0.188   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.530  -1.267   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.042  -1.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.521  -2.431   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.009  -2.140   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.505  -0.685   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.513   0.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.009   1.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.497   2.225   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.489   1.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.993  -0.394   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.017   3.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.530   2.807   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.066  -2.140   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      14.083   0.188   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.075   3.098   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.667  12.950   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.133  13.081   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.048  10.016   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21   37                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   24   31                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   31   36                                                       
CONECT   36   35   23                                                       
CONECT   37   20                                                            
CONECT   38   19                                                            
CONECT   39   18                                                            
CONECT   40    3   41                                                       
CONECT   41   40                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   98    0
END

COMPND    HMDB0255493
HETATM    1  O1  UNL     1       1.786  -5.179   1.622  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.554  -4.036   1.196  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.775  -3.816   0.131  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.512  -2.592  -0.343  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.328  -2.469  -1.479  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.633  -1.217  -2.008  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.419  -0.208  -1.334  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.136   1.113  -1.751  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.758   2.189  -1.210  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.695   1.963  -0.223  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.342   3.053   0.339  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.282   2.834   1.322  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.608   1.572   1.772  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.577   1.417   2.764  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.881   0.149   3.177  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.240  -0.916   2.617  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.285  -0.754   1.640  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.635  -1.824   1.063  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.684  -1.696   0.085  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.354  -0.438  -0.352  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.990   0.687   0.199  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.946   0.506   1.194  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.140   1.219  -2.862  1.00  0.00           C  
HETATM   24  O2  UNL     1      -0.301   2.513  -3.409  1.00  0.00           O  
HETATM   25  C21 UNL     1      -0.586   0.262  -3.943  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.342   0.211  -4.992  1.00  0.00           O  
HETATM   27  C22 UNL     1      -0.922  -1.121  -3.493  1.00  0.00           C  
HETATM   28  O4  UNL     1      -0.068  -2.015  -4.136  1.00  0.00           O  
HETATM   29  N3  UNL     1       1.070  -1.533   0.298  1.00  0.00           N  
HETATM   30  C23 UNL     1       1.861  -1.713   1.374  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.134  -2.968   1.865  1.00  0.00           C  
HETATM   32  N4  UNL     1       2.946  -2.837   2.936  1.00  0.00           N  
HETATM   33  C25 UNL     1       3.195  -1.506   3.132  1.00  0.00           C  
HETATM   34  N5  UNL     1       2.523  -0.843   2.169  1.00  0.00           N  
HETATM   35  C26 UNL     1       2.477   0.588   1.954  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.602   1.226   2.732  1.00  0.00           C  
HETATM   37  C28 UNL     1       4.775   0.834   1.825  1.00  0.00           C  
HETATM   38  O5  UNL     1       5.854   1.693   1.973  1.00  0.00           O  
HETATM   39  C29 UNL     1       4.122   0.916   0.475  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.572   2.252  -0.134  1.00  0.00           C  
HETATM   41  O6  UNL     1       4.025   2.444  -1.383  1.00  0.00           O  
HETATM   42  O7  UNL     1       2.759   0.856   0.613  1.00  0.00           O  
HETATM   43  H1  UNL     1       0.365  -4.680  -0.332  1.00  0.00           H  
HETATM   44  H2  UNL     1      -0.702  -3.341  -1.909  1.00  0.00           H  
HETATM   45  H3  UNL     1       0.451  -0.742  -2.012  1.00  0.00           H  
HETATM   46  H4  UNL     1      -1.513   3.191  -1.556  1.00  0.00           H  
HETATM   47  H5  UNL     1      -3.089   4.036  -0.012  1.00  0.00           H  
HETATM   48  H6  UNL     1      -4.814   3.668   1.791  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.083   2.273   3.203  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.633   0.034   3.946  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.471  -1.917   2.933  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.900  -2.804   1.410  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.233  -2.549  -0.345  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.881   1.066  -2.522  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.326   2.594  -4.154  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.510   0.690  -4.408  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.153  -0.603  -5.528  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.947  -1.411  -3.747  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.284  -2.715  -3.563  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.818  -1.127   3.922  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.485   0.995   2.176  1.00  0.00           H  
HETATM   62  H20 UNL     1       3.713   0.858   3.746  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.531   2.340   2.723  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.046  -0.231   1.992  1.00  0.00           H  
HETATM   65  H23 UNL     1       6.649   1.209   1.595  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.435   0.084  -0.189  1.00  0.00           H  
HETATM   67  H25 UNL     1       4.375   3.076   0.559  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.684   2.179  -0.252  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.623   3.010  -1.928  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4   43
CONECT    4    5   29   29
CONECT    5    6   44
CONECT    6    7   27   45
CONECT    7    8   20   20
CONECT    8    9    9   23
CONECT    9   10   46
CONECT   10   11   11   21
CONECT   11   12   47
CONECT   12   13   13   48
CONECT   13   14   22
CONECT   14   15   15   49
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   22
CONECT   18   19   19   52
CONECT   19   20   53
CONECT   20   21
CONECT   21   22   22
CONECT   23   24   25   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   58
CONECT   28   59
CONECT   29   30
CONECT   30   31   31   34
CONECT   31   32
CONECT   32   33   33
CONECT   33   34   60
CONECT   34   35
CONECT   35   36   42   61
CONECT   36   37   62   63
CONECT   37   38   39   64
CONECT   38   65
CONECT   39   40   42   66
CONECT   40   41   67   68
CONECT   41   69
END

HMDB0255493
     RDKit          3D
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-
 69 76  0  0  0  0  0  0  0  0999 V2000
    1.7861   -5.1787    1.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -4.0357    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -3.8156    0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.5919   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285   -2.4690   -1.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.2169   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186   -0.2076   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    1.1126   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    2.1890   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.9629   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    3.0528    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2822    2.8343    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    1.5717    1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5767    1.4166    2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8811    0.1494    3.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -0.9157    2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.7545    1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -1.8244    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -1.6963    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -0.4378   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.6872    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.5059    1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    1.2192   -2.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    2.5127   -3.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    0.2621   -3.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.2108   -4.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -1.1209   -3.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683   -2.0147   -4.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -1.5330    0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611   -1.7132    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -2.9683    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -2.8368    2.9355 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947   -1.5061    3.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -0.8425    2.1688 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.5875    1.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.2255    2.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8336    1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    1.6933    1.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    0.9163    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    2.2516   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    2.4443   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    0.8563    0.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653   -4.6802   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -3.3406   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -0.7422   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129    3.1913   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    4.0356   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8145    3.6677    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    2.2733    3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325    0.0338    3.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4715   -1.9175    2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -2.8036    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -2.5487   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8814    1.0661   -2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    2.5942   -4.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103    0.6898   -4.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.6027   -5.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -1.4107   -3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -2.7145   -3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176   -1.1273    3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.9950    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.8582    3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    2.3400    2.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -0.2308    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    1.2085    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    0.0836   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    3.0761    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    2.1794   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    3.0101   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  4 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 31  2  1  0
 42 35  1  0
 27  6  1  0
 34 30  1  0
 20  7  2  0
 21 10  1  0
 22 13  1  0
 22 17  1  0
  3 43  1  0
  5 44  1  0
  6 45  1  0
  9 46  1  0
 11 47  1  0
 12 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 33 60  1  0
 35 61  1  0
 36 62  1  0
 36 63  1  0
 37 64  1  0
 38 65  1  0
 39 66  1  0
 40 67  1  0
 40 68  1  0
 41 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₇N₅O₇

Average Molecular Weight

569.574

Monoisotopic Molecular Weight

569.191048229

IUPAC Name

9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-({4,5,6-trihydroxypentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),8,10,12(20),13,15,17-octaen-3-yl}amino)-6,9-dihydro-1H-purin-6-one

Traditional Name

9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-({4,5,6-trihydroxypentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),8,10,12(20),13,15,17-octaen-3-yl}amino)-1H-purin-6-one

CAS Registry Number

Not Available

SMILES

OCC1OC(CC1O)N1C=NC2=C1N=C(NC1C(O)C(O)C(O)C3=C1C1=C4C(C=CC5=C4C(C=C1)=CC=C5)=C3)NC2=O

InChI Identifier

InChI=1S/C30H27N5O7/c36-10-18-17(37)9-19(42-18)35-11-31-24-28(35)33-30(34-29(24)41)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(38)27(40)26(23)39/h1-8,11,17-19,23,25-27,36-40H,9-10H2,(H2,32,33,34,41)

InChI Key

WOKFWJGVLJVTLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleosides. Purine 2'-deoxyribonucleosides are compounds consisting of a purine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Purine 2'-deoxyribonucleosides

Direct Parent

Purine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside
Pyrene
Phenanthrol
Phenanthrene
6-oxopurine
Hypoxanthine
Naphthalene
Purinone
Tetralin
Imidazopyrimidine
Purine
Aminopyrimidine
Pyrimidone
N-substituted imidazole
Benzenoid
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Oxolane
Vinylogous amide
Secondary alcohol
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.71	ALOGPS
logP	0.43	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.97	ChemAxon
pKa (Strongest Basic)	0.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	181.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.27 m³·mol⁻¹	ChemAxon
Polarizability	58.84 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.373	30932474
DeepCCS	[M-H]-	230.048	30932474
DeepCCS	[M-2H]-	263.161	30932474
DeepCCS	[M+Na]+	238.114	30932474
AllCCS	[M+H]+	228.8	32859911
AllCCS	[M+H-H2O]+	227.5	32859911
AllCCS	[M+NH4]+	229.9	32859911
AllCCS	[M+Na]+	230.2	32859911
AllCCS	[M-H]-	217.5	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	220.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-	OCC1OC(CC1O)N1C=NC2=C1N=C(NC1C(O)C(O)C(O)C3=C1C1=C4C(C=CC5=C4C(C=C1)=CC=C5)=C3)NC2=O	6257.1	Standard polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-	OCC1OC(CC1O)N1C=NC2=C1N=C(NC1C(O)C(O)C(O)C3=C1C1=C4C(C=CC5=C4C(C=C1)=CC=C5)=C3)NC2=O	3023.9	Standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-	OCC1OC(CC1O)N1C=NC2=C1N=C(NC1C(O)C(O)C(O)C3=C1C1=C4C(C=CC5=C4C(C=C1)=CC=C5)=C3)NC2=O	6161.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,2TMS,isomer #13	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)C1O[Si](C)(C)C)C3=C45	5446.5	Semi standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,2TMS,isomer #13	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)C1O[Si](C)(C)C)C3=C45	5269.6	Standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,2TMS,isomer #13	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)C1O[Si](C)(C)C)C3=C45	7824.5	Standard polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,3TMS,isomer #29	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	5275.9	Semi standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,3TMS,isomer #29	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	5318.2	Standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,3TMS,isomer #29	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	7234.5	Standard polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,3TMS,isomer #30	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	5323.0	Semi standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,3TMS,isomer #30	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	5293.8	Standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,3TMS,isomer #30	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	7347.8	Standard polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #32	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	5218.2	Semi standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #32	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	5214.6	Standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #32	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	6868.7	Standard polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #33	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3=C45	5243.6	Semi standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #33	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3=C45	5325.4	Standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #33	C[Si](C)(C)OC1C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C3=C45	6882.1	Standard polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #34	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	5272.4	Semi standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #34	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	5314.6	Standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,4TMS,isomer #34	C[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(N(C2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)N2[Si](C)(C)C)[Si](C)(C)C)C1O[Si](C)(C)C)C3=C45	6867.4	Standard polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)C1O[Si](C)(C)C(C)(C)C)C3=C45	5820.4	Semi standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)C1O[Si](C)(C)C(C)(C)C)C3=C45	5724.1	Standard non polar	33892256
Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(O)C2=CC3=CC=C4C=CC=C5C=CC(=C2C(NC2=NC6=C(N=CN6C6CC(O)C(CO)O6)C(=O)[NH]2)C1O[Si](C)(C)C(C)(C)C)C3=C45	7656.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- GC-MS (TMS_2_19) - 70eV, Positive	Not Available	2021-11-04	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14428884

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 Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)- (HMDB0255493)

MOL for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

3D MOL for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

3D SDF for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

3D-SDF for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

PDB for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

3D PDB for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

SMILES for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

INCHI for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

Structure for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

3D Structure for HMDB0255493 (Guanosine, 2'-deoxy-N-(7,8,9,10-tetrahydro-7,8,9-trihydroxybenzo(a)pyren-10-yl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra