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Showing metabocard for Behenoyl-arabinofuranosyl-cytosine (HMDB0249174)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:40:03 UTC
Update Date2021-09-26 22:59:52 UTC
HMDB IDHMDB0249174
Secondary Accession NumbersNone
Metabolite Identification
Common NameBehenoyl-arabinofuranosyl-cytosine
DescriptionBehenoyl-arabinofuranosyl-cytosine, also known as N(4)-behenoyl ara-C or sunrabin, belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on Behenoyl-arabinofuranosyl-cytosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Behenoyl-arabinofuranosyl-cytosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Behenoyl-arabinofuranosyl-cytosine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249174 (Behenoyl-arabinofuranosyl-cytosine)


  Mrv1652309112105402D          

 40 41  0  0  0  0            999 V2000
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0557  -17.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249174 (Behenoyl-arabinofuranosyl-cytosine)

HMDB0249174
     RDKit          3D
Behenoyl-arabinofuranosyl-cytosine
 95 96  0  0  0  0  0  0  0  0999 V2000
   -9.1883    3.6699    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8000    2.2828    1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1685    1.7307    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7223    0.3694    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9539   -0.8564    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9622   -1.0572    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -0.4069    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9473   -1.0378    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431   -0.4358   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986    1.0244   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.7122   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.4260   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.0753   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5949   -3.9175   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -3.0842   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -3.4975   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.6712    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -2.9133   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -3.8836   -1.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -2.2989   -1.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1476    0.3607    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    0.7780    0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333    1.8495    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5866    2.6769   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    3.4431    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    4.0130   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0265    4.8227   -1.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4474    2.2953    1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2475    1.3346    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    0.3880    0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8668   -0.7868   -1.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9392    4.0404    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3228    0.2447   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6002    0.3454    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4462   -1.0749   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7112   -1.7662    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3721   -0.6903    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8152   -2.1663    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683   -0.5790    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7100    0.6487    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -2.1055    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0634   -1.0479   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    1.2591   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527    1.4957    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003    2.8360   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.5785    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.2210   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    1.6785   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.6677   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.2515   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -0.4668    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    0.1255   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -1.7963   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.5960   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.7098    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.4782    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -4.4490   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -4.1565    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.6426   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -4.9749   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -3.1990   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -1.9946   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -4.5830   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -3.3362    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.6122    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -2.8837    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -2.7155   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967   -0.9347    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    0.8325    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4340    2.4254    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9502    4.3020    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2412    4.6536    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2219    3.2248   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121    5.6632   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9670    3.0194    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    1.3188    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846    0.9599    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0673   -0.4422    1.2666 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
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 32 90  1  0
 33 91  1  0
 34 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  0
M  END
Download

3D SDF for HMDB0249174 (Behenoyl-arabinofuranosyl-cytosine)


  Mrv1652309112105402D          

 40 41  0  0  0  0            999 V2000
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7602  -14.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3122  -15.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0927  -16.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2352  -17.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0557  -17.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1327  -15.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9317  -14.1200    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 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  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249174

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)

> <INCHI_KEY>
SAMRUMKYXPVKPA-UHFFFAOYSA-N

> <FORMULA>
C31H55N3O6

> <MOLECULAR_WEIGHT>
565.796

> <EXACT_MASS>
565.409086503

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.49507207582926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}docosanamide

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.281264836666668

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.571367382293918

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.153342085275971

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7982184676531765

> <JCHEM_POLAR_SURFACE_AREA>
131.69

> <JCHEM_REFRACTIVITY>
156.0345

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enocitabine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249174 (Behenoyl-arabinofuranosyl-cytosine)

HMDB0249174
     RDKit          3D
Behenoyl-arabinofuranosyl-cytosine
 95 96  0  0  0  0  0  0  0  0999 V2000
   -9.1883    3.6699    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8000    2.2828    1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1685    1.7307    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7223    0.3694    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9539   -0.8564    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9622   -1.0572    1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6111   -0.4069    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9473   -1.0378    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5431   -0.4358   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5986    1.0244   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    1.7122   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    1.4260   -1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.0753   -1.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -0.5135   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097   -1.9009   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152   -2.4093    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -3.7853   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -3.9175   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -3.0842   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -3.4975   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.6712    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -2.9133   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -3.8836   -1.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -2.2989   -1.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7174   -1.2625   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413   -0.6802    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    0.3607    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    0.7780    0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0333    1.8495    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5866    2.6769   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    3.4431    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    4.0130   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0265    4.8227   -1.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1096    2.5772    1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4474    2.2953    1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2475    1.3346    1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    0.3880    0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6071    0.1938   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6572    0.6244   -1.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8668   -0.7868   -1.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9392    4.0404    2.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9758    4.3173    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2710    3.6260    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2031    1.6821    2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7922    2.4381    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8467    2.4737   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2522    1.7547   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3228    0.2447   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6002    0.3454    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4462   -1.0749   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7112   -1.7662    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3721   -0.6903    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8152   -2.1663    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9683   -0.5790    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7100    0.6487    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8171   -2.1055    0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5234   -0.8786   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311   -0.7177    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634   -1.0479   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    1.2591   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527    1.4957    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003    2.8360   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482    1.5785    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127    2.2210   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0637    1.6785   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.6677   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.2515   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -0.4668    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794    0.1255   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -1.7963   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.5960   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0254   -1.7098    0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.4782    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -4.4490   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -4.1565    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.6426   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -4.9749   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -3.1990   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6130   -1.9946   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997   -4.5830   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -3.3362    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.6122    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -2.8837    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581   -2.7155   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967   -0.9347    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    0.8325    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4340    2.4254    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9502    4.3020    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2412    4.6536    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2219    3.2248   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121    5.6632   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9670    3.0194    2.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    1.3188    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9846    0.9599    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0673   -0.4422    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 34 92  1  0
 35 93  1  0
 36 94  1  0
 37 95  1  0
M  END
Download

PDB for HMDB0249174 (Behenoyl-arabinofuranosyl-cytosine)

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      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.010 -27.720   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      41.344 -25.410   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      44.011 -25.410   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      46.679 -25.410   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      45.345 -27.720   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.679 -28.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.086 -27.864   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.116 -29.008   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      48.346 -30.342   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      46.840 -30.022   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      48.972 -31.749   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      50.504 -31.910   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      50.648 -28.847   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      48.406 -26.357   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   25                                                       
CONECT   32   29   33   36                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   32                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34                                                            
CONECT   40   33                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END
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3D PDB for HMDB0249174 (Behenoyl-arabinofuranosyl-cytosine)

COMPND    HMDB0249174
HETATM    1  C1  UNL     1      -9.188   3.670   1.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.800   2.283   1.569  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.168   1.731   0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.722   0.369   0.248  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.954  -0.856   0.423  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.962  -1.057   1.461  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.611  -0.407   1.273  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.947  -1.038   0.050  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.543  -0.436  -0.109  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.599   1.024  -0.317  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.294   1.712  -0.496  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.438   1.426  -1.647  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.906   0.075  -1.895  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.101  -0.514  -0.760  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.610  -1.901  -1.107  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.815  -2.409   0.085  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.306  -3.785  -0.185  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.595  -3.918  -1.364  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.862  -3.084  -1.269  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.650  -3.497  -0.065  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.937  -2.671   0.041  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.831  -2.913  -1.089  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.424  -3.884  -1.864  1.00  0.00           O  
HETATM   24  N1  UNL     1       6.016  -2.299  -1.472  1.00  0.00           N  
HETATM   25  C23 UNL     1       6.717  -1.263  -0.854  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.341  -0.680   0.312  1.00  0.00           C  
HETATM   27  C25 UNL     1       7.148   0.361   0.809  1.00  0.00           C  
HETATM   28  N2  UNL     1       8.252   0.778   0.171  1.00  0.00           N  
HETATM   29  C26 UNL     1       9.033   1.850   0.739  1.00  0.00           C  
HETATM   30  O2  UNL     1       9.587   2.677  -0.208  1.00  0.00           O  
HETATM   31  C27 UNL     1      10.486   3.443   0.489  1.00  0.00           C  
HETATM   32  C28 UNL     1      11.577   4.013  -0.391  1.00  0.00           C  
HETATM   33  O3  UNL     1      11.026   4.823  -1.384  1.00  0.00           O  
HETATM   34  C29 UNL     1      11.110   2.577   1.546  1.00  0.00           C  
HETATM   35  O4  UNL     1      12.447   2.295   1.275  1.00  0.00           O  
HETATM   36  C30 UNL     1      10.248   1.335   1.482  1.00  0.00           C  
HETATM   37  O5  UNL     1      10.951   0.388   0.742  1.00  0.00           O  
HETATM   38  C31 UNL     1       8.607   0.194  -0.974  1.00  0.00           C  
HETATM   39  O6  UNL     1       9.657   0.624  -1.537  1.00  0.00           O  
HETATM   40  N3  UNL     1       7.867  -0.787  -1.463  1.00  0.00           N  
HETATM   41  H1  UNL     1      -8.939   4.040   2.432  1.00  0.00           H  
HETATM   42  H2  UNL     1      -9.976   4.317   0.946  1.00  0.00           H  
HETATM   43  H3  UNL     1      -8.271   3.626   0.816  1.00  0.00           H  
HETATM   44  H4  UNL     1      -9.203   1.682   2.223  1.00  0.00           H  
HETATM   45  H5  UNL     1     -10.792   2.438   2.144  1.00  0.00           H  
HETATM   46  H6  UNL     1     -10.847   2.474  -0.270  1.00  0.00           H  
HETATM   47  H7  UNL     1      -9.252   1.755  -0.447  1.00  0.00           H  
HETATM   48  H8  UNL     1     -11.323   0.245  -0.755  1.00  0.00           H  
HETATM   49  H9  UNL     1     -11.600   0.345   1.017  1.00  0.00           H  
HETATM   50  H10 UNL     1      -9.446  -1.075  -0.606  1.00  0.00           H  
HETATM   51  H11 UNL     1     -10.711  -1.766   0.482  1.00  0.00           H  
HETATM   52  H12 UNL     1      -9.372  -0.690   2.446  1.00  0.00           H  
HETATM   53  H13 UNL     1      -8.815  -2.166   1.653  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.968  -0.579   2.158  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.710   0.649   1.003  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.817  -2.106   0.239  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.523  -0.879  -0.881  1.00  0.00           H  
HETATM   58  H18 UNL     1      -5.031  -0.718   0.858  1.00  0.00           H  
HETATM   59  H19 UNL     1      -5.063  -1.048  -0.868  1.00  0.00           H  
HETATM   60  H20 UNL     1      -6.324   1.259  -1.142  1.00  0.00           H  
HETATM   61  H21 UNL     1      -6.053   1.496   0.604  1.00  0.00           H  
HETATM   62  H22 UNL     1      -4.500   2.836  -0.514  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.748   1.579   0.495  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.613   2.221  -1.757  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.064   1.678  -2.579  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.550  -0.668  -2.358  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.119   0.252  -2.753  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.626  -0.467   0.202  1.00  0.00           H  
HETATM   69  H29 UNL     1      -1.179   0.126  -0.631  1.00  0.00           H  
HETATM   70  H30 UNL     1      -0.955  -1.796  -2.015  1.00  0.00           H  
HETATM   71  H31 UNL     1      -2.404  -2.596  -1.382  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.025  -1.710   0.382  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.537  -2.478   0.925  1.00  0.00           H  
HETATM   74  H34 UNL     1      -1.171  -4.449  -0.348  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.246  -4.156   0.705  1.00  0.00           H  
HETATM   76  H36 UNL     1       0.113  -3.643  -2.325  1.00  0.00           H  
HETATM   77  H37 UNL     1       0.897  -4.975  -1.445  1.00  0.00           H  
HETATM   78  H38 UNL     1       2.375  -3.199  -2.229  1.00  0.00           H  
HETATM   79  H39 UNL     1       1.613  -1.995  -1.197  1.00  0.00           H  
HETATM   80  H40 UNL     1       2.900  -4.583  -0.111  1.00  0.00           H  
HETATM   81  H41 UNL     1       2.117  -3.336   0.872  1.00  0.00           H  
HETATM   82  H42 UNL     1       3.542  -1.612   0.067  1.00  0.00           H  
HETATM   83  H43 UNL     1       4.366  -2.884   1.043  1.00  0.00           H  
HETATM   84  H44 UNL     1       6.458  -2.715  -2.393  1.00  0.00           H  
HETATM   85  H45 UNL     1       5.497  -0.935   0.896  1.00  0.00           H  
HETATM   86  H46 UNL     1       6.855   0.832   1.740  1.00  0.00           H  
HETATM   87  H47 UNL     1       8.434   2.425   1.459  1.00  0.00           H  
HETATM   88  H48 UNL     1       9.950   4.302   0.934  1.00  0.00           H  
HETATM   89  H49 UNL     1      12.241   4.654   0.224  1.00  0.00           H  
HETATM   90  H50 UNL     1      12.222   3.225  -0.826  1.00  0.00           H  
HETATM   91  H51 UNL     1      10.712   5.663  -1.011  1.00  0.00           H  
HETATM   92  H52 UNL     1      10.967   3.019   2.551  1.00  0.00           H  
HETATM   93  H53 UNL     1      12.566   1.319   1.429  1.00  0.00           H  
HETATM   94  H54 UNL     1       9.985   0.960   2.494  1.00  0.00           H  
HETATM   95  H55 UNL     1      11.067  -0.442   1.267  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   70   71
CONECT   16   17   72   73
CONECT   17   18   74   75
CONECT   18   19   76   77
CONECT   19   20   78   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   23   24
CONECT   24   25   84
CONECT   25   26   40   40
CONECT   26   27   27   85
CONECT   27   28   86
CONECT   28   29   38
CONECT   29   30   36   87
CONECT   30   31
CONECT   31   32   34   88
CONECT   32   33   89   90
CONECT   33   91
CONECT   34   35   36   92
CONECT   35   93
CONECT   36   37   94
CONECT   37   95
CONECT   38   39   39   40
END
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SMILES for HMDB0249174 (Behenoyl-arabinofuranosyl-cytosine)

CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O
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INCHI for HMDB0249174 (Behenoyl-arabinofuranosyl-cytosine)

InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N(4)-Behenoyl ara-CHMDB
N(4)-Behenoyl-1-beta-D-arabinofuranosylcytosineHMDB
N-(1-beta-D-Arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)-docosanamideHMDB
SunrabinHMDB
Behenoyl ara-CHMDB
Behenoyl cytarabineHMDB
EnocitabineHMDB
Chemical FormulaC31H55N3O6
Average Molecular Weight565.796
Monoisotopic Molecular Weight565.409086503
IUPAC NameN-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}docosanamide
Traditional Nameenocitabine
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O
InChI Identifier
InChI=1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)
InChI KeySAMRUMKYXPVKPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleosides
Sub ClassNot Available
Direct ParentPyrimidine nucleosides
Alternative Parents
Substituents
  • Pyrimidine nucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • N-arylamide
  • Pyrimidone
  • Fatty amide
  • Hydropyrimidine
  • Monosaccharide
  • Pyrimidine
  • Imidolactam
  • Fatty acyl
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Secondary alcohol
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Primary alcohol
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.4ALOGPS
logP6.28ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)11.15ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area131.69 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity156.03 m³·mol⁻¹ChemAxon
Polarizability69.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+238.57730932474
DeepCCS[M-H]-235.31730932474
DeepCCS[M-2H]-270.6430932474
DeepCCS[M+Na]+246.80730932474
AllCCS[M+H]+251.332859911
AllCCS[M+H-H2O]+250.232859911
AllCCS[M+NH4]+252.232859911
AllCCS[M+Na]+252.532859911
AllCCS[M-H]-233.332859911
AllCCS[M+Na-2H]-236.732859911
AllCCS[M+HCOO]-240.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202220.6035 minutes33406817

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C14731.1Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C14412.1Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C16185.8Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C14722.9Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C14355.8Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C16096.0Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C14726.3Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C14368.3Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C16123.8Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C4525.7Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C4359.8Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C5909.1Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C14619.9Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C14357.2Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C15768.0Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C14617.6Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C14374.2Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C15787.3Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C4444.6Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C4373.4Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C5554.0Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14577.3Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14317.8Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C15655.2Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #5CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C4444.3Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #5CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C4334.5Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #5CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C5490.4Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #6CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4441.5Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #6CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4344.6Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TMS,isomer #6CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C5518.7Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14486.5Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C14285.0Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C15312.8Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C4374.8Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C4294.2Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C5173.6Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4371.0Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4317.3Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C5190.6Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4367.1Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4282.3Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,3TMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C5060.6Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,4TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4349.2Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,4TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4240.2Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,4TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C4765.2Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C14946.9Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C14595.6Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C16107.7Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14969.2Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14549.8Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C16038.1Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14973.3Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14564.0Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C16064.0Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C4760.5Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C4525.7Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,1TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C5831.3Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C15090.4Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C14678.3Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C15718.9Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C15088.3Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C14701.0Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C15736.1Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C4899.0Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C4671.5Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #3CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C5513.0Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C15090.0Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C14639.2Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #4CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C15617.4Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #5CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C4894.6Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #5CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C4641.6Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #5CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C5454.0Standard polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #6CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4894.1Semi standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #6CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4654.6Standard non polar33892256
Behenoyl-arabinofuranosyl-cytosine,2TBDMS,isomer #6CCCCCCCCCCCCCCCCCCCCCC(=O)N(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C5480.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Behenoyl-arabinofuranosyl-cytosine 10V, Positive-QTOFsplash10-014i-0210390000-3952e8c9d762cbcc80b22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Behenoyl-arabinofuranosyl-cytosine 20V, Positive-QTOFsplash10-001i-3607920000-09160c135ddd1ae6e93d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Behenoyl-arabinofuranosyl-cytosine 40V, Positive-QTOFsplash10-0aou-9313300000-f492e621e7618833157b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Behenoyl-arabinofuranosyl-cytosine 10V, Negative-QTOFsplash10-03di-0000290000-818e57e6c269e5cd01fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Behenoyl-arabinofuranosyl-cytosine 20V, Negative-QTOFsplash10-01qc-1300910000-81e641a40702b8abc0c82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Behenoyl-arabinofuranosyl-cytosine 40V, Negative-QTOFsplash10-03dr-2900000000-97bf38093a77f4c475ab2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3115
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3228
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]