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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:19:00 UTC

Update Date

2021-09-26 22:58:16 UTC

HMDB ID

HMDB0248147

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N(4)-Octadecyl-1-arabinofuranosylcytosine

Description

N(4)-Octadecyl-1-arabinofuranosylcytosine, also known as noac-octadecyl or NO-arac, 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 N(4)-Octadecyl-1-arabinofuranosylcytosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N(4)-octadecyl-1-arabinofuranosylcytosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N(4)-Octadecyl-1-arabinofuranosylcytosine 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

  Mrv1652309112103192D          

 35 36  0  0  0  0            999 V2000
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4733  -12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0254  -13.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6129  -13.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8059  -13.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9484  -14.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7689  -14.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8458  -12.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6449  -11.6450    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
 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  2  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END

HMDB0248147
     RDKit          3D
N(4)-Octadecyl-1-arabinofuranosylcytosine
 84 85  0  0  0  0  0  0  0  0999 V2000
    9.9430   -3.4495    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777   -2.0811    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -2.1881    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -0.8864    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658    0.1967    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418    1.5171    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    1.3794   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    2.6757   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    2.6589   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.3321   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    1.0238   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -0.1498   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -0.0330   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.1874   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -1.0721   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.2038   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.3484   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.6811   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    1.9996   -1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.1643   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    1.4742   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    0.6631   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -0.4417    0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8882   -1.2961    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0139   -1.2184    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1133   -1.4952    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2171   -0.5209    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7498    0.7769    0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7530   -1.3135    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088   -0.4513    3.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435   -0.7673    2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3356    0.6203    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573   -0.7247    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781   -1.7670    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.0573   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658   -4.2047    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   -3.6444    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746   -3.4482    3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552   -1.7756    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -1.3285    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1826   -2.5351    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -2.9390    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -1.0998    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.6309    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699   -0.1211   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    0.3856    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923    2.2268    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    1.9075    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    0.6606    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    1.0705   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336    3.0417    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042    3.4808   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    2.0122   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    3.7019   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    3.1025   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.6060   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.0038   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    0.8116   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.2970   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -1.0518   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    0.9543   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.0721   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -1.1811   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -2.1108   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -1.9357   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.1211   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.2154   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.1065   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -0.5037   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    0.3229   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    2.4503   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.6128   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.8514   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    2.3679   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479    0.9057   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5743   -2.3344    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4951   -2.5339    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1404   -0.7491    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4134   -0.6583   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3972    1.2071    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7084   -2.3120    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4322   -0.9434    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.1996    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779    0.9961    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 23 33  1  0
 33 34  2  0
 33 35  1  0
 35 20  2  0
 31 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
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 24 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
M  END

  Mrv1652309112103192D          

 35 36  0  0  0  0            999 V2000
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4733  -12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0254  -13.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6129  -13.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8059  -13.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9484  -14.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7689  -14.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8458  -12.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6449  -11.6450    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
 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  2  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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248147

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-18-20-30(27(34)29-23)26-25(33)24(32)22(21-31)35-26/h18,20,22,24-26,31-33H,2-17,19,21H2,1H3,(H,28,29,34)

> <INCHI_KEY>
HQHQCEKUGWOYPS-UHFFFAOYSA-N

> <FORMULA>
C27H49N3O5

> <MOLECULAR_WEIGHT>
495.705

> <EXACT_MASS>
495.36722169

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.432893201941546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(octadecylamino)-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.027952439333333

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933688419259997

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.553240824608778

> <JCHEM_PKA_STRONGEST_BASIC>
0.07995276088420677

> <JCHEM_POLAR_SURFACE_AREA>
114.62000000000002

> <JCHEM_REFRACTIVITY>
137.607

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(octadecylamino)pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248147
     RDKit          3D
N(4)-Octadecyl-1-arabinofuranosylcytosine
 84 85  0  0  0  0  0  0  0  0999 V2000
    9.9430   -3.4495    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777   -2.0811    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -2.1881    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -0.8864    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658    0.1967    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418    1.5171    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    1.3794   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    2.6757   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    2.6589   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.3321   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    1.0238   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -0.1498   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -0.0330   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.1874   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -1.0721   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.2038   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.3484   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.6811   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    1.9996   -1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.1643   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    1.4742   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    0.6631   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -0.4417    0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8882   -1.2961    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0139   -1.2184    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1133   -1.4952    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2171   -0.5209    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7498    0.7769    0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7530   -1.3135    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088   -0.4513    3.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435   -0.7673    2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3356    0.6203    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573   -0.7247    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781   -1.7670    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.0573   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658   -4.2047    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   -3.6444    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746   -3.4482    3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552   -1.7756    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -1.3285    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1826   -2.5351    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -2.9390    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -1.0998    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.6309    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699   -0.1211   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    0.3856    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923    2.2268    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    1.9075    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    0.6606    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    1.0705   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336    3.0417    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042    3.4808   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    2.0122   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    3.7019   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    3.1025   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.6060   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.0038   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    0.8116   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.2970   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -1.0518   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    0.9543   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.0721   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -1.1811   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -2.1108   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -1.9357   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.1211   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.2154   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.1065   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -0.5037   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    0.3229   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    2.4503   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.6128   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.8514   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    2.3679   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479    0.9057   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5743   -2.3344    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4951   -2.5339    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1404   -0.7491    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4134   -0.6583   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3972    1.2071    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7084   -2.3120    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4322   -0.9434    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.1996    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779    0.9961    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 23 33  1  0
 33 34  2  0
 33 35  1  0
 35 20  2  0
 31 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
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 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
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 15 65  1  0
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 18 71  1  0
 18 72  1  0
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 21 74  1  0
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 24 76  1  0
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 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  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       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      33.342 -20.790   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      36.009 -20.790   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      38.677 -20.790   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      37.343 -23.100   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.084 -23.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.114 -24.388   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.344 -25.722   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      38.838 -25.402   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      40.970 -27.129   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      42.502 -27.290   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      42.646 -24.227   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      40.404 -21.737   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   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   20                                                       
CONECT   27   24   28   31                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   27                                                       
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29                                                            
CONECT   35   28                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0248147
HETATM    1  C1  UNL     1       9.943  -3.449   2.342  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.278  -2.081   2.364  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.014  -2.188   1.576  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.257  -0.886   1.534  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.066   0.197   0.909  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.342   1.517   0.837  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.053   1.379  -0.001  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.338   2.676  -0.080  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.059   2.659  -0.815  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.999   2.332  -2.240  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.421   1.024  -2.754  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.687  -0.150  -2.139  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.194  -0.033  -2.415  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.438  -1.187  -1.804  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.039  -1.072  -2.089  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.582   0.204  -1.527  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.078   0.348  -1.795  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.475   1.681  -1.182  1.00  0.00           C  
HETATM   19  N1  UNL     1      -3.857   2.000  -1.334  1.00  0.00           N  
HETATM   20  C19 UNL     1      -4.880   1.164  -0.768  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.215   1.474  -0.919  1.00  0.00           C  
HETATM   22  C21 UNL     1      -7.188   0.663  -0.364  1.00  0.00           C  
HETATM   23  N2  UNL     1      -6.863  -0.442   0.333  1.00  0.00           N  
HETATM   24  C22 UNL     1      -7.888  -1.296   0.921  1.00  0.00           C  
HETATM   25  O1  UNL     1      -9.014  -1.218   0.125  1.00  0.00           O  
HETATM   26  C23 UNL     1     -10.113  -1.495   0.898  1.00  0.00           C  
HETATM   27  C24 UNL     1     -11.217  -0.521   0.465  1.00  0.00           C  
HETATM   28  O2  UNL     1     -10.750   0.777   0.682  1.00  0.00           O  
HETATM   29  C25 UNL     1      -9.753  -1.314   2.330  1.00  0.00           C  
HETATM   30  O3  UNL     1     -10.609  -0.451   3.010  1.00  0.00           O  
HETATM   31  C26 UNL     1      -8.344  -0.767   2.261  1.00  0.00           C  
HETATM   32  O4  UNL     1      -8.336   0.620   2.324  1.00  0.00           O  
HETATM   33  C27 UNL     1      -5.557  -0.725   0.468  1.00  0.00           C  
HETATM   34  O5  UNL     1      -5.278  -1.767   1.126  1.00  0.00           O  
HETATM   35  N3  UNL     1      -4.576   0.057  -0.069  1.00  0.00           N  
HETATM   36  H1  UNL     1       9.166  -4.205   2.560  1.00  0.00           H  
HETATM   37  H2  UNL     1      10.322  -3.644   1.311  1.00  0.00           H  
HETATM   38  H3  UNL     1      10.775  -3.448   3.075  1.00  0.00           H  
HETATM   39  H4  UNL     1       9.055  -1.776   3.387  1.00  0.00           H  
HETATM   40  H5  UNL     1       9.958  -1.328   1.871  1.00  0.00           H  
HETATM   41  H6  UNL     1       8.183  -2.535   0.532  1.00  0.00           H  
HETATM   42  H7  UNL     1       7.325  -2.939   2.037  1.00  0.00           H  
HETATM   43  H8  UNL     1       6.309  -1.100   1.000  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.943  -0.631   2.584  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.470  -0.121  -0.063  1.00  0.00           H  
HETATM   46  H11 UNL     1       8.947   0.386   1.588  1.00  0.00           H  
HETATM   47  H12 UNL     1       7.992   2.227   0.288  1.00  0.00           H  
HETATM   48  H13 UNL     1       7.051   1.908   1.811  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.414   0.661   0.528  1.00  0.00           H  
HETATM   50  H15 UNL     1       6.416   1.071  -0.976  1.00  0.00           H  
HETATM   51  H16 UNL     1       5.134   3.042   0.975  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.004   3.481  -0.553  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.358   2.012  -0.192  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.595   3.702  -0.652  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.671   3.102  -2.767  1.00  0.00           H  
HETATM   56  H21 UNL     1       2.990   2.606  -2.675  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.019   1.004  -3.849  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.462   0.812  -2.895  1.00  0.00           H  
HETATM   59  H24 UNL     1       3.901  -0.297  -1.073  1.00  0.00           H  
HETATM   60  H25 UNL     1       4.041  -1.052  -2.680  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.897   0.954  -1.986  1.00  0.00           H  
HETATM   62  H27 UNL     1       2.027  -0.072  -3.508  1.00  0.00           H  
HETATM   63  H28 UNL     1       1.670  -1.181  -0.720  1.00  0.00           H  
HETATM   64  H29 UNL     1       1.861  -2.111  -2.268  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.527  -1.936  -1.597  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.145  -1.121  -3.203  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.419   0.215  -0.441  1.00  0.00           H  
HETATM   68  H33 UNL     1      -0.123   1.107  -1.955  1.00  0.00           H  
HETATM   69  H34 UNL     1      -2.605  -0.504  -1.315  1.00  0.00           H  
HETATM   70  H35 UNL     1      -2.213   0.323  -2.891  1.00  0.00           H  
HETATM   71  H36 UNL     1      -1.869   2.450  -1.702  1.00  0.00           H  
HETATM   72  H37 UNL     1      -2.216   1.613  -0.105  1.00  0.00           H  
HETATM   73  H38 UNL     1      -4.158   2.851  -1.862  1.00  0.00           H  
HETATM   74  H39 UNL     1      -6.455   2.368  -1.483  1.00  0.00           H  
HETATM   75  H40 UNL     1      -8.248   0.906  -0.483  1.00  0.00           H  
HETATM   76  H41 UNL     1      -7.574  -2.334   1.024  1.00  0.00           H  
HETATM   77  H42 UNL     1     -10.495  -2.534   0.727  1.00  0.00           H  
HETATM   78  H43 UNL     1     -12.140  -0.749   0.997  1.00  0.00           H  
HETATM   79  H44 UNL     1     -11.413  -0.658  -0.619  1.00  0.00           H  
HETATM   80  H45 UNL     1     -11.397   1.207   1.299  1.00  0.00           H  
HETATM   81  H46 UNL     1      -9.708  -2.312   2.828  1.00  0.00           H  
HETATM   82  H47 UNL     1     -11.432  -0.943   3.246  1.00  0.00           H  
HETATM   83  H48 UNL     1      -7.715  -1.200   3.054  1.00  0.00           H  
HETATM   84  H49 UNL     1      -7.578   0.996   2.817  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73
CONECT   20   21   35   35
CONECT   21   22   22   74
CONECT   22   23   75
CONECT   23   24   33
CONECT   24   25   31   76
CONECT   25   26
CONECT   26   27   29   77
CONECT   27   28   78   79
CONECT   28   80
CONECT   29   30   31   81
CONECT   30   82
CONECT   31   32   83
CONECT   32   84
CONECT   33   34   34   35
END

HMDB0248147
     RDKit          3D
N(4)-Octadecyl-1-arabinofuranosylcytosine
 84 85  0  0  0  0  0  0  0  0999 V2000
    9.9430   -3.4495    2.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777   -2.0811    2.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -2.1881    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -0.8864    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0658    0.1967    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418    1.5171    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    1.3794   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    2.6757   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    2.6589   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.3321   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    1.0238   -2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -0.1498   -2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943   -0.0330   -2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.1874   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -1.0721   -2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    0.2038   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    0.3484   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    1.6811   -1.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574    1.9996   -1.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.1643   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    1.4742   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1885    0.6631   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -0.4417    0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8882   -1.2961    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0139   -1.2184    0.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1133   -1.4952    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2171   -0.5209    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7498    0.7769    0.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7530   -1.3135    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6088   -0.4513    3.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3435   -0.7673    2.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3356    0.6203    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573   -0.7247    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2781   -1.7670    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.0573   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1658   -4.2047    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3225   -3.6444    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746   -3.4482    3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0552   -1.7756    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9577   -1.3285    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1826   -2.5351    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3248   -2.9390    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089   -1.0998    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9432   -0.6309    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699   -0.1211   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    0.3856    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9923    2.2268    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    1.9075    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137    0.6606    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    1.0705   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336    3.0417    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0042    3.4808   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    2.0122   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    3.7019   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715    3.1025   -2.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    2.6060   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.0038   -3.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4619    0.8116   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.2970   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -1.0518   -2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    0.9543   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -0.0721   -3.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -1.1811   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609   -2.1108   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -1.9357   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.1211   -3.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.2154   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.1065   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -0.5037   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    0.3229   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    2.4503   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.6128   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    2.8514   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    2.3679   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2479    0.9057   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5743   -2.3344    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4951   -2.5339    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1404   -0.7491    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4134   -0.6583   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3972    1.2071    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7084   -2.3120    2.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4322   -0.9434    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7152   -1.1996    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5779    0.9961    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 23 33  1  0
 33 34  2  0
 33 35  1  0
 35 20  2  0
 31 24  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  0
 21 74  1  0
 22 75  1  0
 24 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NOAC-octadecyl	HMDB
N(4)-Octadecyl-1-beta-D-arabinofuranosylcytosine	HMDB
NO-AraC	HMDB

Chemical Formula

C₂₇H₄₉N₃O₅

Average Molecular Weight

495.705

Monoisotopic Molecular Weight

495.36722169

IUPAC Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(octadecylamino)-1,2-dihydropyrimidin-2-one

Traditional Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(octadecylamino)pyrimidin-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O

InChI Identifier

InChI=1S/C27H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-18-20-30(27(34)29-23)26-25(33)24(32)22(21-31)35-26/h18,20,22,24-26,31-33H,2-17,19,21H2,1H3,(H,28,29,34)

InChI Key

HQHQCEKUGWOYPS-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.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Hydropyrimidine
Monosaccharide
Pyrimidine
Imidolactam
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Secondary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.34	ALOGPS
logP	5.03	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	0.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	114.62 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	137.61 m³·mol⁻¹	ChemAxon
Polarizability	61.43 Å³	ChemAxon
Number of Rings	2	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]+	225.724	30932474
DeepCCS	[M-H]-	223.056	30932474
DeepCCS	[M-2H]-	258.07	30932474
DeepCCS	[M+Na]+	234.362	30932474
AllCCS	[M+H]+	231.7	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	233.0	32859911
AllCCS	[M+Na]+	233.4	32859911
AllCCS	[M-H]-	221.4	32859911
AllCCS	[M+Na-2H]-	224.1	32859911
AllCCS	[M+HCOO]-	227.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1	4191.9	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1	4029.0	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1	5503.6	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1	4175.9	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1	3963.5	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1	5417.4	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1	4167.8	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1	3969.8	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1	5446.4	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C	4062.0	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C	4007.1	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C	5310.5	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	4120.9	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3998.1	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	5111.7	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4114.0	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	4013.3	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	5130.1	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C	4018.3	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C	4016.8	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C	4982.0	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #4	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4077.9	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #4	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3949.3	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #4	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	5003.6	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #5	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C	4024.9	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #5	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C	3964.1	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #5	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C	4924.2	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #6	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	4012.5	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #6	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3974.1	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TMS,isomer #6	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	4951.2	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4022.0	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3926.4	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4678.6	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #2	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C	3977.2	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #2	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C	3925.1	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #2	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)[Si](C)(C)C	4633.5	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3965.7	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3947.7	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	4649.6	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3951.5	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3905.7	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	4528.0	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,4TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(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)C	3925.5	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,4TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(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)C	3857.2	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,4TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(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)C	4256.5	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4410.7	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4232.2	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	5464.2	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4424.4	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4187.5	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5398.7	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4417.2	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4193.9	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	5423.6	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	4311.3	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	4180.3	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	5283.4	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4544.9	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4355.0	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	5111.4	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4538.2	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4372.6	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	5127.4	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	4461.2	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	4345.4	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)[Si](C)(C)C(C)(C)C	5003.1	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4548.8	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4304.3	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	5018.2	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C	4458.9	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C	4304.9	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C	4947.4	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #6	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4457.2	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #6	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4320.6	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,2TBDMS,isomer #6	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4972.6	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4638.1	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4420.7	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4758.5	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C	4591.7	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C	4418.9	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)[Si](C)(C)C(C)(C)C	4729.4	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4577.7	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4444.8	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4742.5	Standard polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4586.9	Semi standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4404.7	Standard non polar	33892256
N(4)-Octadecyl-1-arabinofuranosylcytosine,3TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCN(C1=NC(=O)N(C2OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	4655.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y9-9100300000-20bb7c1af2499f286f66	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine 10V, Positive-QTOF	splash10-01ot-1037900000-6e1e8cbe67b3de27cb7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine 20V, Positive-QTOF	splash10-03di-3398100000-b317f8cfe1e930b98d07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine 40V, Positive-QTOF	splash10-052o-9314000000-68eba2bc7d7829fcd0ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine 10V, Negative-QTOF	splash10-0006-0001900000-ad57fa670c00430b93e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine 20V, Negative-QTOF	splash10-03di-3209400000-9eb09ebac09b0e1c4eca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(4)-Octadecyl-1-arabinofuranosylcytosine 40V, Negative-QTOF	splash10-03ka-4912000000-6cae6d63e42a250b33ee	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

345028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

389286

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N(4)-Octadecyl-1-arabinofuranosylcytosine (HMDB0248147)

MOL for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

3D MOL for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

3D SDF for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

3D-SDF for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

PDB for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

3D PDB for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

SMILES for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

INCHI for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

Structure for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

3D Structure for HMDB0248147 (N(4)-Octadecyl-1-arabinofuranosylcytosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra