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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:21:19 UTC

Update Date

2021-09-24 11:21:19 UTC

HMDB ID

HMDB0304644

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ampelopsin C

Description

(6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienimidic 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 (6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienimidic acid.

Structure

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

Cer(d20:0/22:2(6Z,13Z))
  Mrv1652312181822112D          

 46 45  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
    0.1052    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    9.5808    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
    6.4311    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918    8.5399    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 24  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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  2  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  1  0  0  0  0
 37 38  2  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
 45 46  1  0  0  0  0
M  END

HMDB0304644
     RDKit          3D
Ampelopsin C
127126  0  0  0  0  0  0  0  0999 V2000
   17.6149   -2.5711   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0276   -1.2809   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0806   -1.5149    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4967   -0.2381    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7181    0.5026    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5803   -0.3043   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5872   -0.6815    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747    0.5702    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0099    0.1118    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362    0.4069    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1326    1.2324    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    0.4772    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    1.3836   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    0.6816   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    1.5535   -2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    2.7356   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    3.0943   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    2.2956   -2.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    1.8031   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    0.9399   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.4221    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -0.4367   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -0.7380   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -0.9671   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.7799   -0.7189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3346   -3.0208    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.6648    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -1.1996   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -2.2164   -1.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.4757   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    0.7425    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055    1.4787    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.9061    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -0.2845    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860   -0.1459    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932    1.0042    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4439    1.2074    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3747    0.0163    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9734   -0.3419    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8817   -1.5217    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9917   -1.2083    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7875   -0.0431    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9079    0.2880    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8414   -0.8694    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9904   -0.4838   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4743   -0.0920   -2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0568   -3.4685   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6900   -2.6886   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5750   -2.6075   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4771   -0.8124   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8377   -0.5737   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3246   -2.2611    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6988   -1.9551    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3669    0.4096    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9120   -0.3879    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3769    0.7722   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3440    1.4521    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371    0.3221   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107   -1.2099   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0675   -1.3154    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7787   -1.2817    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340    1.2559    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8314    1.1125    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3855   -0.5069    3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433    0.0271    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864    1.7895    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345    2.0323    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5237   -0.3978   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508    0.1180    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    2.3026   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    1.6593   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.2121   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    0.2994   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.8916   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    1.9114   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    3.4051   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    4.0036   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    3.0395   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    1.5396   -3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    2.7452   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.2902   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.5950   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.0609   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.2044    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.2517    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.7221    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -2.1854   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -3.6625    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -3.6017   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -3.1898    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -0.4931   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.8515   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.1900    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -0.1300   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.4755   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    0.6141    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    2.4208    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    1.9465    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    1.7122    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    0.6405    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179   -1.2694    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -0.3161    3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9944   -1.0695    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466   -0.0768    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6701    0.7834    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    1.9586    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0120    2.0760    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0044    1.3407   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9303   -0.8446   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2195    0.3791   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4680    0.5207    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1638   -0.6413    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3219   -2.4380    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3107   -1.8232    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6593   -2.1199    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6235   -1.0187   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1010    0.8477    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1654   -0.1997    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4690    1.1410    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4457    0.5743   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3781   -1.7599   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2526   -1.1631    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6876   -1.3343   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5693    0.3676   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2433   -0.3641   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4124    1.0350   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4818   -0.5453   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
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  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  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
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 22 23  2  0
 22 24  1  0
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 33 34  1  0
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 33100  1  0
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 46127  1  0
M  END

Cer(d20:0/22:2(6Z,13Z))
  Mrv1652312181822112D          

 46 45  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
    0.1052    9.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6090    9.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    9.5808    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
    6.4311    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1463    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6071    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6777    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918    8.5399    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 24  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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  2  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  1  0  0  0  0
 37 38  2  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
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304644

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,28,30,40-41,44-45H,3-16,18,20-27,29,31-39H2,1-2H3,(H,43,46)/b19-17-,30-28-/t40-,41?/m0/s1

> <INCHI_KEY>
ABZIJOKCYYZWFJ-QWKKJKGWSA-N

> <FORMULA>
C42H81NO3

> <MOLECULAR_WEIGHT>
648.114

> <EXACT_MASS>
647.621645472

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
87.43384307527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienamide

> <ALOGPS_LOGP>
10.44

> <JCHEM_LOGP>
13.904075347000003

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.485512961649924

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80948204975812

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0434456192420374

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
203.85429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304644
     RDKit          3D
Ampelopsin C
127126  0  0  0  0  0  0  0  0999 V2000
   17.6149   -2.5711   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0276   -1.2809   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0806   -1.5149    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4967   -0.2381    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7181    0.5026    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5803   -0.3043   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5872   -0.6815    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747    0.5702    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0099    0.1118    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362    0.4069    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1326    1.2324    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    0.4772    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    1.3836   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    0.6816   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    1.5535   -2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    2.7356   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    3.0943   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    2.2956   -2.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    1.8031   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    0.9399   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.4221    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -0.4367   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -0.7380   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -0.9671   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.7799   -0.7189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3346   -3.0208    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.6648    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -1.1996   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -2.2164   -1.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.4757   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    0.7425    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055    1.4787    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.9061    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -0.2845    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860   -0.1459    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932    1.0042    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4439    1.2074    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3747    0.0163    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9734   -0.3419    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8817   -1.5217    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9917   -1.2083    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7875   -0.0431    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9079    0.2880    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8414   -0.8694    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9904   -0.4838   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4743   -0.0920   -2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0568   -3.4685   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6900   -2.6886   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5750   -2.6075   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4771   -0.8124   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8377   -0.5737   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3246   -2.2611    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6988   -1.9551    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3669    0.4096    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9120   -0.3879    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3769    0.7722   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3440    1.4521    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371    0.3221   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107   -1.2099   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0675   -1.3154    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7787   -1.2817    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340    1.2559    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8314    1.1125    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3855   -0.5069    3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433    0.0271    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864    1.7895    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345    2.0323    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5237   -0.3978   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508    0.1180    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    2.3026   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    1.6593   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.2121   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    0.2994   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.8916   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    1.9114   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    3.4051   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    4.0036   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    3.0395   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    1.5396   -3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    2.7452   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.2902   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.5950   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.0609   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.2044    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.2517    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.7221    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -2.1854   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -3.6625    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -3.6017   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -3.1898    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -0.4931   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.8515   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.1900    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -0.1300   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.4755   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    0.6141    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    2.4208    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    1.9465    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    1.7122    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    0.6405    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179   -1.2694    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -0.3161    3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9944   -1.0695    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466   -0.0768    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6701    0.7834    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    1.9586    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0120    2.0760    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0044    1.3407   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9303   -0.8446   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2195    0.3791   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4680    0.5207    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1638   -0.6413    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3219   -2.4380    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3107   -1.8232    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6593   -2.1199    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6235   -1.0187   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1010    0.8477    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1654   -0.1997    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4690    1.1410    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4457    0.5743   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3781   -1.7599   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2526   -1.1631    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6876   -1.3343   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5693    0.3676   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2433   -0.3641   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4124    1.0350   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4818   -0.5453   -2.4433 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
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M  END

HEADER    PROTEIN                                 18-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cer(d20:0/22:2(6Z,13Z))                           
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       0.196  17.884   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.137  18.655   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.470  17.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.210  15.170   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.210  13.730   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.877  15.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.544  15.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.211  15.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.878  15.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.545  15.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.005  15.941   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.672  15.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.339  15.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.006  15.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.673  15.941   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.340  15.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.006  15.941   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.466  15.941   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.133  15.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.200  15.941   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.533  15.170   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.866  15.941   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.199  15.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.532  15.941   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.865  15.170   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.198  15.941   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1   24                                                       
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   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    4   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0304644
HETATM    1  C1  UNL     1      17.615  -2.571  -0.977  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.028  -1.281  -0.463  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.081  -1.515   0.681  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.497  -0.238   1.196  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.718   0.503   0.140  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.580  -0.304  -0.385  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.587  -0.682   0.667  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.975   0.570   1.310  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.010   0.112   2.310  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.736   0.407   2.276  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.133   1.232   1.230  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.047   0.477   0.449  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.471   1.384  -0.620  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.412   0.682  -1.400  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.812   1.553  -2.500  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.194   2.736  -1.923  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.947   3.094  -2.020  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.977   2.296  -2.768  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.824   1.803  -1.915  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.251   0.940  -0.788  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.136   0.422   0.080  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.163  -0.437  -0.640  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.327  -0.738  -1.863  1.00  0.00           O  
HETATM   24  N1  UNL     1      -0.999  -0.967  -0.003  1.00  0.00           N  
HETATM   25  C23 UNL     1      -1.904  -1.780  -0.719  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.335  -3.021   0.080  1.00  0.00           C  
HETATM   27  O2  UNL     1      -2.955  -2.665   1.255  1.00  0.00           O  
HETATM   28  C25 UNL     1      -3.114  -1.200  -1.316  1.00  0.00           C  
HETATM   29  O3  UNL     1      -3.862  -2.216  -2.000  1.00  0.00           O  
HETATM   30  C26 UNL     1      -4.111  -0.476  -0.498  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.696   0.742   0.215  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.706   1.479   0.990  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.391   0.906   2.144  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.243  -0.285   2.042  1.00  0.00           C  
HETATM   35  C31 UNL     1      -7.386  -0.146   1.056  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.293   1.004   1.447  1.00  0.00           C  
HETATM   37  C33 UNL     1      -9.444   1.207   0.518  1.00  0.00           C  
HETATM   38  C34 UNL     1     -10.375   0.016   0.412  1.00  0.00           C  
HETATM   39  C35 UNL     1     -10.973  -0.342   1.747  1.00  0.00           C  
HETATM   40  C36 UNL     1     -11.882  -1.522   1.585  1.00  0.00           C  
HETATM   41  C37 UNL     1     -12.992  -1.208   0.617  1.00  0.00           C  
HETATM   42  C38 UNL     1     -13.788  -0.043   1.132  1.00  0.00           C  
HETATM   43  C39 UNL     1     -14.908   0.288   0.201  1.00  0.00           C  
HETATM   44  C40 UNL     1     -15.841  -0.869   0.050  1.00  0.00           C  
HETATM   45  C41 UNL     1     -16.990  -0.484  -0.887  1.00  0.00           C  
HETATM   46  C42 UNL     1     -16.474  -0.092  -2.247  1.00  0.00           C  
HETATM   47  H1  UNL     1      17.057  -3.469  -0.584  1.00  0.00           H  
HETATM   48  H2  UNL     1      18.690  -2.689  -0.736  1.00  0.00           H  
HETATM   49  H3  UNL     1      17.575  -2.607  -2.104  1.00  0.00           H  
HETATM   50  H4  UNL     1      16.477  -0.812  -1.315  1.00  0.00           H  
HETATM   51  H5  UNL     1      17.838  -0.574  -0.212  1.00  0.00           H  
HETATM   52  H6  UNL     1      15.325  -2.261   0.400  1.00  0.00           H  
HETATM   53  H7  UNL     1      16.699  -1.955   1.514  1.00  0.00           H  
HETATM   54  H8  UNL     1      16.367   0.410   1.493  1.00  0.00           H  
HETATM   55  H9  UNL     1      14.912  -0.388   2.104  1.00  0.00           H  
HETATM   56  H10 UNL     1      15.377   0.772  -0.715  1.00  0.00           H  
HETATM   57  H11 UNL     1      14.344   1.452   0.554  1.00  0.00           H  
HETATM   58  H12 UNL     1      13.037   0.322  -1.136  1.00  0.00           H  
HETATM   59  H13 UNL     1      13.911  -1.210  -0.948  1.00  0.00           H  
HETATM   60  H14 UNL     1      13.067  -1.315   1.454  1.00  0.00           H  
HETATM   61  H15 UNL     1      11.779  -1.282   0.230  1.00  0.00           H  
HETATM   62  H16 UNL     1      11.634   1.256   0.548  1.00  0.00           H  
HETATM   63  H17 UNL     1      12.831   1.113   1.828  1.00  0.00           H  
HETATM   64  H18 UNL     1      11.385  -0.507   3.121  1.00  0.00           H  
HETATM   65  H19 UNL     1       9.043   0.027   3.072  1.00  0.00           H  
HETATM   66  H20 UNL     1       9.786   1.790   0.576  1.00  0.00           H  
HETATM   67  H21 UNL     1       8.534   2.032   1.785  1.00  0.00           H  
HETATM   68  H22 UNL     1       8.524  -0.398  -0.034  1.00  0.00           H  
HETATM   69  H23 UNL     1       7.251   0.118   1.102  1.00  0.00           H  
HETATM   70  H24 UNL     1       7.043   2.303  -0.176  1.00  0.00           H  
HETATM   71  H25 UNL     1       8.302   1.659  -1.320  1.00  0.00           H  
HETATM   72  H26 UNL     1       6.837  -0.212  -1.944  1.00  0.00           H  
HETATM   73  H27 UNL     1       5.584   0.299  -0.803  1.00  0.00           H  
HETATM   74  H28 UNL     1       5.213   0.892  -3.106  1.00  0.00           H  
HETATM   75  H29 UNL     1       6.719   1.911  -3.079  1.00  0.00           H  
HETATM   76  H30 UNL     1       5.851   3.405  -1.345  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.608   4.004  -1.541  1.00  0.00           H  
HETATM   78  H32 UNL     1       2.471   3.040  -3.469  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.361   1.540  -3.446  1.00  0.00           H  
HETATM   80  H34 UNL     1       1.310   2.745  -1.560  1.00  0.00           H  
HETATM   81  H35 UNL     1       1.059   1.290  -2.518  1.00  0.00           H  
HETATM   82  H36 UNL     1       2.877   1.595  -0.108  1.00  0.00           H  
HETATM   83  H37 UNL     1       2.852   0.061  -1.101  1.00  0.00           H  
HETATM   84  H38 UNL     1       1.526  -0.204   0.922  1.00  0.00           H  
HETATM   85  H39 UNL     1       0.554   1.252   0.542  1.00  0.00           H  
HETATM   86  H40 UNL     1      -1.074  -0.722   1.021  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.304  -2.185  -1.620  1.00  0.00           H  
HETATM   88  H42 UNL     1      -1.443  -3.662   0.257  1.00  0.00           H  
HETATM   89  H43 UNL     1      -3.041  -3.602  -0.560  1.00  0.00           H  
HETATM   90  H44 UNL     1      -3.775  -3.190   1.443  1.00  0.00           H  
HETATM   91  H45 UNL     1      -2.778  -0.493  -2.133  1.00  0.00           H  
HETATM   92  H46 UNL     1      -4.204  -1.851  -2.833  1.00  0.00           H  
HETATM   93  H47 UNL     1      -4.690  -1.190   0.134  1.00  0.00           H  
HETATM   94  H48 UNL     1      -4.910  -0.130  -1.251  1.00  0.00           H  
HETATM   95  H49 UNL     1      -3.325   1.475  -0.586  1.00  0.00           H  
HETATM   96  H50 UNL     1      -2.796   0.614   0.865  1.00  0.00           H  
HETATM   97  H51 UNL     1      -4.167   2.421   1.377  1.00  0.00           H  
HETATM   98  H52 UNL     1      -5.414   1.946   0.237  1.00  0.00           H  
HETATM   99  H53 UNL     1      -5.955   1.712   2.739  1.00  0.00           H  
HETATM  100  H54 UNL     1      -4.574   0.641   2.908  1.00  0.00           H  
HETATM  101  H55 UNL     1      -5.818  -1.269   1.998  1.00  0.00           H  
HETATM  102  H56 UNL     1      -6.818  -0.316   3.059  1.00  0.00           H  
HETATM  103  H57 UNL     1      -7.994  -1.070   1.139  1.00  0.00           H  
HETATM  104  H58 UNL     1      -7.047  -0.077   0.006  1.00  0.00           H  
HETATM  105  H59 UNL     1      -8.670   0.783   2.488  1.00  0.00           H  
HETATM  106  H60 UNL     1      -7.751   1.959   1.522  1.00  0.00           H  
HETATM  107  H61 UNL     1     -10.012   2.076   0.854  1.00  0.00           H  
HETATM  108  H62 UNL     1      -9.004   1.341  -0.513  1.00  0.00           H  
HETATM  109  H63 UNL     1      -9.930  -0.845  -0.120  1.00  0.00           H  
HETATM  110  H64 UNL     1     -11.220   0.379  -0.237  1.00  0.00           H  
HETATM  111  H65 UNL     1     -11.468   0.521   2.196  1.00  0.00           H  
HETATM  112  H66 UNL     1     -10.164  -0.641   2.475  1.00  0.00           H  
HETATM  113  H67 UNL     1     -11.322  -2.438   1.260  1.00  0.00           H  
HETATM  114  H68 UNL     1     -12.311  -1.823   2.583  1.00  0.00           H  
HETATM  115  H69 UNL     1     -13.659  -2.120   0.495  1.00  0.00           H  
HETATM  116  H70 UNL     1     -12.623  -1.019  -0.408  1.00  0.00           H  
HETATM  117  H71 UNL     1     -13.101   0.848   1.184  1.00  0.00           H  
HETATM  118  H72 UNL     1     -14.165  -0.200   2.155  1.00  0.00           H  
HETATM  119  H73 UNL     1     -15.469   1.141   0.645  1.00  0.00           H  
HETATM  120  H74 UNL     1     -14.446   0.574  -0.776  1.00  0.00           H  
HETATM  121  H75 UNL     1     -15.378  -1.760  -0.421  1.00  0.00           H  
HETATM  122  H76 UNL     1     -16.253  -1.163   1.033  1.00  0.00           H  
HETATM  123  H77 UNL     1     -17.688  -1.334  -1.019  1.00  0.00           H  
HETATM  124  H78 UNL     1     -17.569   0.368  -0.439  1.00  0.00           H  
HETATM  125  H79 UNL     1     -17.243  -0.364  -2.999  1.00  0.00           H  
HETATM  126  H80 UNL     1     -16.412   1.035  -2.301  1.00  0.00           H  
HETATM  127  H81 UNL     1     -15.482  -0.545  -2.443  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   17   76
CONECT   17   18   77
CONECT   18   19   78   79
CONECT   19   20   80   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   23   24
CONECT   24   25   86
CONECT   25   26   28   87
CONECT   26   27   88   89
CONECT   27   90
CONECT   28   29   30   91
CONECT   29   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36  103  104
CONECT   36   37  105  106
CONECT   37   38  107  108
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41  113  114
CONECT   41   42  115  116
CONECT   42   43  117  118
CONECT   43   44  119  120
CONECT   44   45  121  122
CONECT   45   46  123  124
CONECT   46  125  126  127
END

HMDB0304644
     RDKit          3D
Ampelopsin C
127126  0  0  0  0  0  0  0  0999 V2000
   17.6149   -2.5711   -0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0276   -1.2809   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0806   -1.5149    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4967   -0.2381    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7181    0.5026    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5803   -0.3043   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5872   -0.6815    0.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747    0.5702    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0099    0.1118    2.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7362    0.4069    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1326    1.2324    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    0.4772    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    1.3836   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    0.6816   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    1.5535   -2.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    2.7356   -1.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    3.0943   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    2.2956   -2.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238    1.8031   -1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507    0.9399   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.4221    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -0.4367   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -0.7380   -1.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995   -0.9671   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.7799   -0.7189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3346   -3.0208    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.6648    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -1.1996   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -2.2164   -1.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.4757   -0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956    0.7425    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7055    1.4787    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3912    0.9061    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -0.2845    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860   -0.1459    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932    1.0042    1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4439    1.2074    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3747    0.0163    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9734   -0.3419    1.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8817   -1.5217    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9917   -1.2083    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7875   -0.0431    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9079    0.2880    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8414   -0.8694    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9904   -0.4838   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4743   -0.0920   -2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0568   -3.4685   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6900   -2.6886   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5750   -2.6075   -2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4771   -0.8124   -1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8377   -0.5737   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3246   -2.2611    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6988   -1.9551    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3669    0.4096    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9120   -0.3879    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3769    0.7722   -0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3440    1.4521    0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371    0.3221   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107   -1.2099   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0675   -1.3154    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7787   -1.2817    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6340    1.2559    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8314    1.1125    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3855   -0.5069    3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433    0.0271    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7864    1.7895    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5345    2.0323    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5237   -0.3978   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508    0.1180    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433    2.3026   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    1.6593   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   -0.2121   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838    0.2994   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130    0.8916   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    1.9114   -3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    3.4051   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    4.0036   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    3.0395   -3.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606    1.5396   -3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    2.7452   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.2902   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.5950   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.0609   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -0.2044    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    1.2517    0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743   -0.7221    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -2.1854   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -3.6625    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -3.6017   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -3.1898    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776   -0.4931   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -1.8515   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898   -1.1900    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -0.1300   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245    1.4755   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    0.6141    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    2.4208    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    1.9465    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9549    1.7122    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    0.6405    2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8179   -1.2694    1.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -0.3161    3.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9944   -1.0695    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466   -0.0768    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6701    0.7834    2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508    1.9586    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0120    2.0760    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1638   -0.6413    2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3219   -2.4380    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1010    0.8477    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1654   -0.1997    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4690    1.1410    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4457    0.5743   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3781   -1.7599   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2526   -1.1631    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6876   -1.3343   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5693    0.3676   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2433   -0.3641   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4124    1.0350   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4818   -0.5453   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6Z,13Z)-N-[(2S)-1,3-Dihydroxyicosan-2-yl]docosa-6,13-dienimidate	Generator

Chemical Formula

C₄₂H₈₁NO₃

Average Molecular Weight

648.114

Monoisotopic Molecular Weight

647.621645472

IUPAC Name

(6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienamide

Traditional Name

(6Z,13Z)-N-[(2S)-1,3-dihydroxyicosan-2-yl]docosa-6,13-dienamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,28,30,40-41,44-45H,3-16,18,20-27,29,31-39H2,1-2H3,(H,43,46)/b19-17-,30-28-/t40-,41?/m0/s1

InChI Key

ABZIJOKCYYZWFJ-QWKKJKGWSA-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)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

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	10.44	ALOGPS
logP	13.9	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	13.81	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	203.85 m³·mol⁻¹	ChemAxon
Polarizability	87.43 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]+	278.261	32859911
AllCCS	[M+H-H2O]+	277.897	32859911
AllCCS	[M+Na]+	278.65	32859911
AllCCS	[M+NH4]+	278.567	32859911
AllCCS	[M-H]-	263.348	32859911
AllCCS	[M+Na-2H]-	268.872	32859911
AllCCS	[M+HCOO]-	275.02	32859911
DeepCCS	[M+H]+	273.876	30932474
DeepCCS	[M-H]-	271.518	30932474
DeepCCS	[M-2H]-	304.403	30932474
DeepCCS	[M+Na]+	279.969	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ampelopsin C,3TMS,isomer #1	CCCCCCCC/C=C\CCCCC/C=C\CCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4806.1	Semi standard non polar	33892256
Ampelopsin C,3TMS,isomer #1	CCCCCCCC/C=C\CCCCC/C=C\CCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4523.5	Standard non polar	33892256
Ampelopsin C,3TMS,isomer #1	CCCCCCCC/C=C\CCCCC/C=C\CCCCC(=O)N([C@@H](CO[Si](C)(C)C)C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4455.0	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 - Ampelopsin C 10V, Positive-QTOF	splash10-01q9-0004009000-4c37b6df9cb14c0fa799	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 20V, Positive-QTOF	splash10-03di-1039015000-cd3d61d2dcd75590d984	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 40V, Positive-QTOF	splash10-01ox-2293330000-4d6f0086e433e594f7fd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 10V, Negative-QTOF	splash10-0002-0001009000-6ae65b5b927d4f3b37df	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 20V, Negative-QTOF	splash10-02bb-0019026000-ab313fed3de9314882b1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 40V, Negative-QTOF	splash10-06ry-7159000000-72dec8e5b6ba93a0cc81	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 10V, Positive-QTOF	splash10-0002-0000009000-8034b399a95d3586d366	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 20V, Positive-QTOF	splash10-0005-0050009000-785eab6ea462de30030e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 40V, Positive-QTOF	splash10-01po-0085009000-70f522c4571402e3936a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 10V, Positive-QTOF	splash10-0udi-0000009000-31264534e837f791da65	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 20V, Positive-QTOF	splash10-0udi-0000009000-31264534e837f791da65	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 40V, Positive-QTOF	splash10-000i-0000009000-68b46d0682c146d495b7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 10V, Negative-QTOF	splash10-0002-0000009000-99b30254d9b8ff6d778b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 20V, Negative-QTOF	splash10-0002-0001009000-31f0b96ad1bbd84d55ee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin C 40V, Negative-QTOF	splash10-03dj-0004009000-c588fe94b61a2e087078	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 Ampelopsin C (HMDB0304644)

MOL for HMDB0304644 (Ampelopsin C)

3D MOL for HMDB0304644 (Ampelopsin C)

3D SDF for HMDB0304644 (Ampelopsin C)

3D-SDF for HMDB0304644 (Ampelopsin C)

PDB for HMDB0304644 (Ampelopsin C)

3D PDB for HMDB0304644 (Ampelopsin C)

SMILES for HMDB0304644 (Ampelopsin C)

INCHI for HMDB0304644 (Ampelopsin C)

Structure for HMDB0304644 (Ampelopsin C)

3D Structure for HMDB0304644 (Ampelopsin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra