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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:28:18 UTC

Update Date

2021-09-24 11:28:18 UTC

HMDB ID

HMDB0304660

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanidin 3-O-(6''-dioxalyl-glucoside)

Description

(15Z)-N-[(2S)-1,3-dihydroxyheptadecan-2-yl]tetracos-15-enimidic acid belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on (15Z)-N-[(2S)-1,3-dihydroxyheptadecan-2-yl]tetracos-15-enimidic acid.

Structure

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

Cer(d17:0/24:1(15Z))
  Mrv1652312181821592D          

 45 44  0  0  1  0            999 V2000
   11.5317    9.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2462    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9607    9.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5317    8.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172   10.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    7.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1127    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6845    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9714    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4 21  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 31 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
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0304660
     RDKit          3D
Cyanidin 3-O-(6''-dioxalyl-glucoside)
126125  0  0  0  0  0  0  0  0999 V2000
  -17.7592    0.5328   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6198    1.0343    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1395    1.3814    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3812    0.1281    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9119    0.1613    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1433    1.1151    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6387    1.0070    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1610   -0.4190    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3475   -0.7552   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3616   -1.1872   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0170   -1.3452   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -0.5419   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.8410   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605   -0.3167    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -0.8502    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.7237    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    0.6122   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.4194    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    2.6382    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    2.5630    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.6916    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.2219    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.6505   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.4739   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.2047    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.5991   -1.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.4980   -2.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2047   -0.7103   -3.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -0.6413   -4.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    0.8074   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    0.8413   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    1.0919   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824    0.0934   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    0.6246   -2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219   -0.3139   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7828   -0.8081   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0516    0.2607    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3925   -0.2341    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6015   -1.0157    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9196   -0.3920    1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4429   -0.1329    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7961   -1.3236   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9141   -2.1864    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917   -1.6379    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5664   -0.5087    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7838    0.7546   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9766    1.0030   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6343   -0.5685   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8064    0.1401    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2925    1.8522    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0808    1.7164    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8560    2.2272    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6390   -0.3626    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7529   -0.6149    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6729    0.2604    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5548   -0.8792    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2413    0.9202   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4201    2.1738    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0435    1.6973    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4695    1.1968    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0575   -0.3702    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6053   -1.0781    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3322   -0.6788   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7473   -1.3828   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8524   -1.4444   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7193   -2.4391   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8614   -0.9093   -2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1261    0.5194   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537   -1.8949   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -0.2552   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3194   -0.5888    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    0.7969    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.3216    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282   -1.9259    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -1.3666   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -1.3026    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    1.2474   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    0.6687   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    1.6654    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    0.7116    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    3.3024    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    3.2409    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    3.6470    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    2.3717    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    2.0649    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.8400   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.2225    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.2024    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -0.4333   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.7187   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.8797   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.3192   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.7788   -3.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.0859   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -0.1709   -4.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    1.6345   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    1.1678    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    1.3009   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.0705   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.0441   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068   -0.9353   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    0.9284   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310    1.6159   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -1.2427   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    0.1416   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855   -1.4191   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   -1.5062   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    0.7602    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403    1.1094    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -0.8057    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    0.6693    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352   -1.3015    3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640   -2.0374    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8505    0.6479    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7094   -0.8817    2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665    0.4214    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2739    0.6108    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9028   -1.9521   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0969   -0.9252   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6853   -2.6876    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9433   -3.0698   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0264   -2.4726    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5581   -1.3426   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5799    0.4679    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 45126  1  0
M  END

Cer(d17:0/24:1(15Z))
  Mrv1652312181821592D          

 45 44  0  0  1  0            999 V2000
   11.5317    9.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2462    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5317    8.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8172   10.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3889    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6758    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8193    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8268    7.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4 21  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304660

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,39-40,43-44H,3-16,19-38H2,1-2H3,(H,42,45)/b18-17-/t39-,40?/m0/s1

> <INCHI_KEY>
ILZGEVUWFUWJOI-FXBZXWIPSA-N

> <FORMULA>
C41H81NO3

> <MOLECULAR_WEIGHT>
636.103

> <EXACT_MASS>
635.621645472

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
86.90752563774005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15Z)-N-[(2S)-1,3-dihydroxyheptadecan-2-yl]tetracos-15-enamide

> <ALOGPS_LOGP>
10.30

> <JCHEM_LOGP>
13.821428338666667

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.49219670204754

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.831978572938922

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0432563251212463

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
198.1367

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15Z)-N-[(2S)-1,3-dihydroxyheptadecan-2-yl]tetracos-15-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304660
     RDKit          3D
Cyanidin 3-O-(6''-dioxalyl-glucoside)
126125  0  0  0  0  0  0  0  0999 V2000
  -17.7592    0.5328   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6198    1.0343    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1395    1.3814    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3812    0.1281    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9119    0.1613    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1433    1.1151    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6387    1.0070    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1610   -0.4190    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3475   -0.7552   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3616   -1.1872   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0170   -1.3452   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5986   -0.8410   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2300   -0.8502    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.7237    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    0.6122   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3612    2.6382    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1780    1.6916    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.2219    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.6505   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4237   -0.2047    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0597   -0.4980   -2.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3925   -0.2341    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6015   -1.0157    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9196   -0.3920    1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4429   -0.1329    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7961   -1.3236   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9141   -2.1864    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917   -1.6379    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5664   -0.5087    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7838    0.7546   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4201    2.1738    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0435    1.6973    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4695    1.1968    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0575   -0.3702    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6053   -1.0781    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3322   -0.6788   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7473   -1.3828   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8524   -1.4444   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7193   -2.4391   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8614   -0.9093   -2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1261    0.5194   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537   -1.8949   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -0.2552   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3194   -0.5888    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    0.7969    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.3216    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282   -1.9259    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -1.3666   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -1.3026    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    1.2474   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    0.6687   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    1.6654    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    0.7116    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    3.3024    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    3.2409    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    3.6470    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    2.3717    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    2.0649    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.8400   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.2225    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.2024    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -0.4333   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.7187   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.8797   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.3192   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.7788   -3.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.0859   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -0.1709   -4.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    1.6345   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    1.1678    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    1.3009   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.0705   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.0441   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068   -0.9353   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    0.9284   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310    1.6159   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -1.2427   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    0.1416   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855   -1.4191   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   -1.5062   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    0.7602    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403    1.1094    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -0.8057    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    0.6693    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352   -1.3015    3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640   -2.0374    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8505    0.6479    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7094   -0.8817    2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665    0.4214    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2739    0.6108    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9028   -1.9521   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0969   -0.9252   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6853   -2.6876    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9433   -3.0698   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0264   -2.4726    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5581   -1.3426   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6342   -0.6325    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8576   -0.5208    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5799    0.4679    0.6893 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  2  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  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
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 35105  1  0
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 38110  1  0
 38111  1  0
 39112  1  0
 39113  1  0
 40114  1  0
 40115  1  0
 41116  1  0
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 42118  1  0
 42119  1  0
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 45124  1  0
 45125  1  0
 45126  1  0
M  END

HEADER    PROTEIN                                 18-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cer(d17:0/24:1(15Z))                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-DEC-18         0                                  
HETATM    1  C   UNK     0      21.526  17.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.860  18.655   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      24.193  17.885   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      21.526  16.144   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      20.192  18.655   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      20.192  20.095   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      18.859  17.884   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.526  18.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.193  17.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.860  18.655   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.527  17.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.194  18.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.861  17.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.528  18.655   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.195  17.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.862  18.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.529  17.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.196  18.655   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.862  17.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.529  18.655   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.210  15.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.210  13.730   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.877  15.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.544  15.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.211  15.941   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.878  15.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.545  15.941   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.212  15.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.879  15.941   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.546  15.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.213  15.941   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.880  15.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.547  15.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.213  15.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.880  15.941   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.547  15.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.007  15.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.326  15.941   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.659  15.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.992  15.941   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.325  15.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.658  15.941   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.991  15.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.324  15.941   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.657  15.170   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1   21                                                       
CONECT    5    1    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    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                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0304660
HETATM    1  C1  UNL     1     -17.759   0.533  -0.076  1.00  0.00           C  
HETATM    2  C2  UNL     1     -17.620   1.034   1.368  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.140   1.381   1.606  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.381   0.128   1.352  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.912   0.161   1.507  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.143   1.115   0.651  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.639   1.007   0.966  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.161  -0.419   0.671  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.348  -0.755  -0.722  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.362  -1.187  -1.579  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.017  -1.345  -1.092  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.949  -0.542  -1.825  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.599  -0.841  -1.172  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.461  -0.317   0.214  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.230  -0.850   0.858  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.930  -0.724   0.230  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.373   0.612  -0.017  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.168   1.419   1.238  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.361   2.638   1.124  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.912   2.563   1.049  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.178   1.692   0.119  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.192   0.222   0.420  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.473  -0.650  -0.607  1.00  0.00           C  
HETATM   24  C24 UNL     1       1.969  -0.474  -0.645  1.00  0.00           C  
HETATM   25  O1  UNL     1       2.424  -0.205   0.539  1.00  0.00           O  
HETATM   26  N1  UNL     1       2.643  -0.599  -1.795  1.00  0.00           N  
HETATM   27  C25 UNL     1       4.060  -0.498  -2.145  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.205  -0.710  -3.600  1.00  0.00           C  
HETATM   29  O2  UNL     1       5.483  -0.641  -4.120  1.00  0.00           O  
HETATM   30  C27 UNL     1       4.640   0.807  -1.634  1.00  0.00           C  
HETATM   31  O3  UNL     1       4.521   0.841  -0.250  1.00  0.00           O  
HETATM   32  C28 UNL     1       6.040   1.092  -2.015  1.00  0.00           C  
HETATM   33  C29 UNL     1       7.082   0.093  -1.583  1.00  0.00           C  
HETATM   34  C30 UNL     1       8.409   0.625  -2.014  1.00  0.00           C  
HETATM   35  C31 UNL     1       9.522  -0.314  -1.806  1.00  0.00           C  
HETATM   36  C32 UNL     1       9.783  -0.808  -0.441  1.00  0.00           C  
HETATM   37  C33 UNL     1      10.052   0.261   0.563  1.00  0.00           C  
HETATM   38  C34 UNL     1      10.392  -0.234   1.903  1.00  0.00           C  
HETATM   39  C35 UNL     1      11.601  -1.016   2.201  1.00  0.00           C  
HETATM   40  C36 UNL     1      12.920  -0.392   1.993  1.00  0.00           C  
HETATM   41  C37 UNL     1      13.443  -0.133   0.638  1.00  0.00           C  
HETATM   42  C38 UNL     1      13.796  -1.324  -0.181  1.00  0.00           C  
HETATM   43  C39 UNL     1      14.914  -2.186   0.277  1.00  0.00           C  
HETATM   44  C40 UNL     1      16.292  -1.638   0.305  1.00  0.00           C  
HETATM   45  C41 UNL     1      16.566  -0.509   1.220  1.00  0.00           C  
HETATM   46  H1  UNL     1     -18.784   0.755  -0.482  1.00  0.00           H  
HETATM   47  H2  UNL     1     -16.977   1.003  -0.680  1.00  0.00           H  
HETATM   48  H3  UNL     1     -17.634  -0.569  -0.144  1.00  0.00           H  
HETATM   49  H4  UNL     1     -17.806   0.140   2.012  1.00  0.00           H  
HETATM   50  H5  UNL     1     -18.292   1.852   1.595  1.00  0.00           H  
HETATM   51  H6  UNL     1     -16.081   1.716   2.672  1.00  0.00           H  
HETATM   52  H7  UNL     1     -15.856   2.227   0.975  1.00  0.00           H  
HETATM   53  H8  UNL     1     -15.639  -0.363   0.393  1.00  0.00           H  
HETATM   54  H9  UNL     1     -15.753  -0.615   2.132  1.00  0.00           H  
HETATM   55  H10 UNL     1     -13.673   0.260   2.581  1.00  0.00           H  
HETATM   56  H11 UNL     1     -13.555  -0.879   1.188  1.00  0.00           H  
HETATM   57  H12 UNL     1     -13.241   0.920  -0.431  1.00  0.00           H  
HETATM   58  H13 UNL     1     -13.420   2.174   0.787  1.00  0.00           H  
HETATM   59  H14 UNL     1     -11.044   1.697   0.365  1.00  0.00           H  
HETATM   60  H15 UNL     1     -11.470   1.197   2.042  1.00  0.00           H  
HETATM   61  H16 UNL     1     -10.058  -0.370   0.909  1.00  0.00           H  
HETATM   62  H17 UNL     1     -11.605  -1.078   1.420  1.00  0.00           H  
HETATM   63  H18 UNL     1     -12.332  -0.679  -1.185  1.00  0.00           H  
HETATM   64  H19 UNL     1     -10.747  -1.383  -2.575  1.00  0.00           H  
HETATM   65  H20 UNL     1      -8.852  -1.444  -0.025  1.00  0.00           H  
HETATM   66  H21 UNL     1      -8.719  -2.439  -1.442  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.861  -0.909  -2.862  1.00  0.00           H  
HETATM   68  H23 UNL     1      -8.126   0.519  -1.826  1.00  0.00           H  
HETATM   69  H24 UNL     1      -6.354  -1.895  -1.312  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.871  -0.255  -1.815  1.00  0.00           H  
HETATM   71  H26 UNL     1      -7.319  -0.589   0.888  1.00  0.00           H  
HETATM   72  H27 UNL     1      -6.501   0.797   0.161  1.00  0.00           H  
HETATM   73  H28 UNL     1      -5.168  -0.322   1.873  1.00  0.00           H  
HETATM   74  H29 UNL     1      -5.428  -1.926   1.193  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.861  -1.367  -0.728  1.00  0.00           H  
HETATM   76  H31 UNL     1      -3.189  -1.303   0.884  1.00  0.00           H  
HETATM   77  H32 UNL     1      -4.202   1.247  -0.582  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.550   0.669  -0.717  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.229   1.665   1.592  1.00  0.00           H  
HETATM   80  H35 UNL     1      -2.819   0.712   2.036  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.675   3.302   2.016  1.00  0.00           H  
HETATM   82  H37 UNL     1      -2.817   3.241   0.268  1.00  0.00           H  
HETATM   83  H38 UNL     1      -0.522   3.647   0.885  1.00  0.00           H  
HETATM   84  H39 UNL     1      -0.546   2.372   2.134  1.00  0.00           H  
HETATM   85  H40 UNL     1       0.903   2.065   0.043  1.00  0.00           H  
HETATM   86  H41 UNL     1      -0.526   1.840  -0.959  1.00  0.00           H  
HETATM   87  H42 UNL     1      -1.044  -0.223   0.866  1.00  0.00           H  
HETATM   88  H43 UNL     1       0.571   0.202   1.345  1.00  0.00           H  
HETATM   89  H44 UNL     1       0.018  -0.433  -1.609  1.00  0.00           H  
HETATM   90  H45 UNL     1       0.293  -1.719  -0.386  1.00  0.00           H  
HETATM   91  H46 UNL     1       2.051  -0.880  -2.690  1.00  0.00           H  
HETATM   92  H47 UNL     1       4.565  -1.319  -1.563  1.00  0.00           H  
HETATM   93  H48 UNL     1       3.877  -1.779  -3.800  1.00  0.00           H  
HETATM   94  H49 UNL     1       3.480  -0.086  -4.201  1.00  0.00           H  
HETATM   95  H50 UNL     1       5.465  -0.171  -4.987  1.00  0.00           H  
HETATM   96  H51 UNL     1       3.975   1.635  -2.017  1.00  0.00           H  
HETATM   97  H52 UNL     1       5.390   1.168   0.156  1.00  0.00           H  
HETATM   98  H53 UNL     1       6.190   1.301  -3.097  1.00  0.00           H  
HETATM   99  H54 UNL     1       6.310   2.071  -1.517  1.00  0.00           H  
HETATM  100  H55 UNL     1       7.088   0.044  -0.448  1.00  0.00           H  
HETATM  101  H56 UNL     1       6.907  -0.935  -1.929  1.00  0.00           H  
HETATM  102  H57 UNL     1       8.411   0.928  -3.104  1.00  0.00           H  
HETATM  103  H58 UNL     1       8.631   1.616  -1.490  1.00  0.00           H  
HETATM  104  H59 UNL     1       9.276  -1.243  -2.440  1.00  0.00           H  
HETATM  105  H60 UNL     1      10.463   0.142  -2.269  1.00  0.00           H  
HETATM  106  H61 UNL     1       8.885  -1.419  -0.128  1.00  0.00           H  
HETATM  107  H62 UNL     1      10.664  -1.506  -0.485  1.00  0.00           H  
HETATM  108  H63 UNL     1       8.987   0.760   0.721  1.00  0.00           H  
HETATM  109  H64 UNL     1      10.640   1.109   0.220  1.00  0.00           H  
HETATM  110  H65 UNL     1       9.463  -0.806   2.294  1.00  0.00           H  
HETATM  111  H66 UNL     1      10.368   0.669   2.606  1.00  0.00           H  
HETATM  112  H67 UNL     1      11.535  -1.301   3.302  1.00  0.00           H  
HETATM  113  H68 UNL     1      11.564  -2.037   1.704  1.00  0.00           H  
HETATM  114  H69 UNL     1      12.851   0.648   2.491  1.00  0.00           H  
HETATM  115  H70 UNL     1      13.709  -0.882   2.669  1.00  0.00           H  
HETATM  116  H71 UNL     1      12.666   0.421   0.050  1.00  0.00           H  
HETATM  117  H72 UNL     1      14.274   0.611   0.723  1.00  0.00           H  
HETATM  118  H73 UNL     1      12.903  -1.952  -0.436  1.00  0.00           H  
HETATM  119  H74 UNL     1      14.097  -0.925  -1.206  1.00  0.00           H  
HETATM  120  H75 UNL     1      14.685  -2.688   1.259  1.00  0.00           H  
HETATM  121  H76 UNL     1      14.943  -3.070  -0.441  1.00  0.00           H  
HETATM  122  H77 UNL     1      17.026  -2.473   0.522  1.00  0.00           H  
HETATM  123  H78 UNL     1      16.558  -1.343  -0.765  1.00  0.00           H  
HETATM  124  H79 UNL     1      17.634  -0.632   1.605  1.00  0.00           H  
HETATM  125  H80 UNL     1      15.858  -0.521   2.042  1.00  0.00           H  
HETATM  126  H81 UNL     1      16.580   0.468   0.689  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   10   63
CONECT   10   11   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   77   78
CONECT   18   19   79   80
CONECT   19   20   81   82
CONECT   20   21   83   84
CONECT   21   22   85   86
CONECT   22   23   87   88
CONECT   23   24   89   90
CONECT   24   25   25   26
CONECT   26   27   91
CONECT   27   28   30   92
CONECT   28   29   93   94
CONECT   29   95
CONECT   30   31   32   96
CONECT   31   97
CONECT   32   33   98   99
CONECT   33   34  100  101
CONECT   34   35  102  103
CONECT   35   36  104  105
CONECT   36   37  106  107
CONECT   37   38  108  109
CONECT   38   39  110  111
CONECT   39   40  112  113
CONECT   40   41  114  115
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45  124  125  126
END

HMDB0304660
     RDKit          3D
Cyanidin 3-O-(6''-dioxalyl-glucoside)
126125  0  0  0  0  0  0  0  0999 V2000
  -17.7592    0.5328   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6198    1.0343    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1395    1.3814    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3812    0.1281    1.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9119    0.1613    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1433    1.1151    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6387    1.0070    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1610   -0.4190    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3475   -0.7552   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3616   -1.1872   -1.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0170   -1.3452   -1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494   -0.5419   -1.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986   -0.8410   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4605   -0.3167    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2300   -0.8502    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.7237    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727    0.6122   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.4194    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    2.6382    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    2.5630    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.6916    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    0.2219    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726   -0.6505   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.4739   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.2047    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -0.5991   -1.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -0.4980   -2.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2047   -0.7103   -3.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -0.6413   -4.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    0.8074   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    0.8413   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399    1.0919   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824    0.0934   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    0.6246   -2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219   -0.3139   -1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7828   -0.8081   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0516    0.2607    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3925   -0.2341    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6015   -1.0157    2.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9196   -0.3920    1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4429   -0.1329    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7961   -1.3236   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9141   -2.1864    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2917   -1.6379    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5664   -0.5087    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7838    0.7546   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9766    1.0030   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6343   -0.5685   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8064    0.1401    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2925    1.8522    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0808    1.7164    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8560    2.2272    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6390   -0.3626    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7529   -0.6149    2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6729    0.2604    2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5548   -0.8792    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2413    0.9202   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4201    2.1738    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0435    1.6973    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4695    1.1968    2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0575   -0.3702    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6053   -1.0781    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3322   -0.6788   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7473   -1.3828   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8524   -1.4444   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7193   -2.4391   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8614   -0.9093   -2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1261    0.5194   -1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3537   -1.8949   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -0.2552   -1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3194   -0.5888    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5006    0.7969    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683   -0.3216    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282   -1.9259    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612   -1.3666   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -1.3026    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    1.2474   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    0.6687   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    1.6654    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    0.7116    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    3.3024    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    3.2409    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    3.6470    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456    2.3717    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    2.0649    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.8400   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.2225    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    0.2024    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -0.4333   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -1.7187   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -0.8797   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.3192   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.7788   -3.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -0.0859   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -0.1709   -4.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    1.6345   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    1.1678    0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    1.3009   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    2.0705   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.0441   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068   -0.9353   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4107    0.9284   -3.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6310    1.6159   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2763   -1.2427   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    0.1416   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8855   -1.4191   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   -1.5062   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875    0.7602    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6403    1.1094    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632   -0.8057    2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    0.6693    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5352   -1.3015    3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5640   -2.0374    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8505    0.6479    2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7094   -0.8817    2.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665    0.4214    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2739    0.6108    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9028   -1.9521   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0969   -0.9252   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6853   -2.6876    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9433   -3.0698   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0264   -2.4726    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5581   -1.3426   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6342   -0.6325    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8576   -0.5208    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5799    0.4679    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 45126  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(15Z)-N-[(2S)-1,3-Dihydroxyheptadecan-2-yl]tetracos-15-enimidate	Generator

Chemical Formula

C₄₁H₈₁NO₃

Average Molecular Weight

636.103

Monoisotopic Molecular Weight

635.621645472

IUPAC Name

(15Z)-N-[(2S)-1,3-dihydroxyheptadecan-2-yl]tetracos-15-enamide

Traditional Name

(15Z)-N-[(2S)-1,3-dihydroxyheptadecan-2-yl]tetracos-15-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,39-40,43-44H,3-16,19-38H2,1-2H3,(H,42,45)/b18-17-/t39-,40?/m0/s1

InChI Key

ILZGEVUWFUWJOI-FXBZXWIPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Fruit

Berry

Blackberry (FooDB: FOOD00906)

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	10.3	ALOGPS
logP	13.82	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	198.14 m³·mol⁻¹	ChemAxon
Polarizability	86.91 Å³	ChemAxon
Number of Rings	0	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
AllCCS	[M+H]+	278.805	32859911
AllCCS	[M+H-H2O]+	278.337	32859911
AllCCS	[M+Na]+	279.324	32859911
AllCCS	[M+NH4]+	279.212	32859911
AllCCS	[M-H]-	263.692	32859911
AllCCS	[M+Na-2H]-	268.167	32859911
AllCCS	[M+HCOO]-	273.185	32859911
DeepCCS	[M+H]+	269.952	30932474
DeepCCS	[M-H]-	267.594	30932474
DeepCCS	[M-2H]-	300.617	30932474
DeepCCS	[M+Na]+	276.045	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin 3-O-(6''-dioxalyl-glucoside),3TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4756.2	Semi standard non polar	33892256
Cyanidin 3-O-(6''-dioxalyl-glucoside),3TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4469.0	Standard non polar	33892256
Cyanidin 3-O-(6''-dioxalyl-glucoside),3TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4505.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 10V, Positive-QTOF	splash10-014r-0021009000-4062a52cfd31c699ecfb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 20V, Positive-QTOF	splash10-00di-1295016000-f28d475a024fec4fde93	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 40V, Positive-QTOF	splash10-00di-3559240000-f9fc3d4849147ff31419	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 10V, Negative-QTOF	splash10-001i-0000019000-d244e7c4b97929772b69	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 20V, Negative-QTOF	splash10-0hg9-0059348000-a67efd45258f7dc5f355	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 40V, Negative-QTOF	splash10-08fr-7195000000-c352360156a417691d4d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 10V, Positive-QTOF	splash10-000i-0000009000-1c5e364871a24ca4de3c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 20V, Positive-QTOF	splash10-0f79-0050009000-d8e1f4b7f08b2a1615e4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 40V, Positive-QTOF	splash10-0v4i-0090005000-ed6a852713e26d020c2d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 10V, Positive-QTOF	splash10-0006-0000009000-69b22ff17c52e418bc5f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 20V, Positive-QTOF	splash10-0006-0000009000-69b22ff17c52e418bc5f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 40V, Positive-QTOF	splash10-00di-0000019000-c93b2a0832c74ef383c1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 10V, Negative-QTOF	splash10-001i-0000009000-2562d89123b514c86209	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 20V, Negative-QTOF	splash10-001i-0010009000-ab00a732ee50449960a0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 3-O-(6''-dioxalyl-glucoside) 40V, Negative-QTOF	splash10-0f89-0022009000-d9daca4ce46cf493f517	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Cyanidin 3-O-(6''-dioxalyl-glucoside) (HMDB0304660)

MOL for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

3D MOL for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

3D SDF for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

3D-SDF for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

PDB for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

3D PDB for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

SMILES for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

INCHI for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

Structure for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

3D Structure for HMDB0304660 (Cyanidin 3-O-(6''-dioxalyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra