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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:27:47 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035469

Secondary Accession Numbers

HMDB35469

Metabolite Identification

Common Name

N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol

Description

N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Based on a literature review a significant number of articles have been published on N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol.

Structure

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


  Mrv0541 02241209182D          

 46 45  0  0  0  0            999 V2000
   -5.7712   -0.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5148    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5148    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712    1.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0289   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1115   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7712   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5148   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5148   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2572   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6619   -0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6619   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9169    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6619    1.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2572    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2572    2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9187    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4892    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    2.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174    0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  2  0  0  0  0
 24 25  1  0  0  0  0
 24 44  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  1  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 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

HMDB0035469
     RDKit          3D
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol
127126  0  0  0  0  0  0  0  0999 V2000
   14.4299   -0.1353    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690   -0.5912    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628    0.0594   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096   -0.1014   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    0.4087   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3944    0.1969   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496    0.7437   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    0.0768   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1531    0.5520   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2800   -1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    0.7444   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    0.5236   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.9509   -2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -1.2395   -3.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.9051   -2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.7204   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.4281   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.2545    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -1.9455    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.6007    2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.1550    3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -1.0533    4.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.0022    2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.7891    2.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.9054    1.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.9241    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    1.0213   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    2.2112   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.9757    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    3.2616    1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    1.9358    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    2.3896   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    0.4987    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469    0.3348    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    1.0861    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    0.8261    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2915    1.3074    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7229    0.9618   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6793    1.5831    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1013    1.2089    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3148   -0.2801    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7946   -0.5227   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0848   -1.9859   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4557   -2.4172   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9963   -2.0855   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1212   -0.6428   -2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0388    0.8494    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6349   -0.9126    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7726   -0.0100    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637   -1.6987    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5092   -0.4863    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9382    1.1705   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7292   -0.3602   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5633   -1.1854   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0218    0.4383   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9398   -0.2747   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282    1.4510   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564    0.6972   -3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3751   -0.8955   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3369    0.6826   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    1.8453   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1793    0.3563    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4801   -1.0256   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    0.1293    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    1.6624   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    0.8356   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -0.8119   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    0.1580    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    1.8034   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    0.7624   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    1.1693   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.6148   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -1.2068   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -0.6555   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -2.3211   -3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.2503   -3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1731   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -2.7842   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.4527   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.3466   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.7738   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -3.3157    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -2.2721    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -2.6660    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -2.2777    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.5558    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.2192    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.8424    3.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.5526    5.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.5888    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.0668    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.1242   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.0804   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.9415   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.7402    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    3.7668    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    2.5603    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.6868   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1186    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -0.0859    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -0.7228    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    0.7331   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    0.7343    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593    2.1660    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6455    1.2758    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1163   -0.2870    1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2388    2.4322    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6229    0.9506   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8319   -0.1528   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8983    1.4230   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6217    2.6911    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5267    1.3175    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8375    1.6468    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3732    1.6239   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2029   -0.7194    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6895   -0.8152   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3841    0.0226    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8553   -0.0533   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209182D          

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M  END
> <DATABASE_ID>
HMDB0035469

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)

> <INCHI_KEY>
XJDLBNONNWFVMN-UHFFFAOYSA-N

> <FORMULA>
C40H81NO5

> <MOLECULAR_WEIGHT>
656.0748

> <EXACT_MASS>
655.611474707

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
88.12332845371466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)docosanamide

> <ALOGPS_LOGP>
9.14

> <JCHEM_LOGP>
11.79281180266667

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02

> <JCHEM_REFRACTIVITY>
195.2728

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035469
     RDKit          3D
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol
127126  0  0  0  0  0  0  0  0999 V2000
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    4.5344   -0.6555   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -2.3211   -3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.2503   -3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1731   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -2.7842   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.4527   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.3466   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.7738   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -3.3157    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -2.2721    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -2.6660    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -2.2777    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.5558    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.2192    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.8424    3.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.5526    5.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.5888    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.0668    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.1242   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3865    1.9415   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.7402    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    3.7668    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7620    2.6868   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1186    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -0.0859    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7525    0.7331   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8319   -0.1528   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6217    2.6911    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5267    1.3175    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8375    1.6468    0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3732    1.6239   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6895   -0.8152   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3841    0.0226    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8553   -0.0533   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3115   -2.5575   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8845   -2.3242    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1565   -2.0588    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4993   -3.5398   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0313   -2.5466   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4275   -2.6162   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3743   -0.3398   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1102   -0.5146   -2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2086    0.0221   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -10.773  -0.311   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.161   0.460   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.161   2.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -10.773   2.771   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.768   2.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.768   0.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.153  -0.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.153  -1.853   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.387  -2.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.541  -4.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.773  -4.936   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.161  -4.165   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.161  -2.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.547  -1.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.778  -2.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.169  -1.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.169  -0.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.778   0.460   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.778   2.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -16.169   2.771   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.547   2.771   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.547   4.314   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.182   3.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.847   2.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.513   3.399   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.179   2.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.845   3.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.510   2.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.176   3.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.158   2.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.492   3.399   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.826   2.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.161   3.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.495   2.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.829   3.399   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.163   2.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.498   3.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.832   2.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.166   3.399   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.500   2.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.835   3.399   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.169   2.630   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.068   4.936   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.246   1.139   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.169   1.088   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.832   0.316   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3   23                                                       
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21    3   19   22                                                  
CONECT   22   21                                                            
CONECT   23    4   24   43                                                  
CONECT   24   23   25   44                                                  
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   45                                                       
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   42   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0035469
HETATM    1  C1  UNL     1      14.430  -0.135   1.840  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.569  -0.591   1.011  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.763   0.059  -0.317  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.710  -0.101  -1.328  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.356   0.409  -0.970  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.394   0.197  -2.139  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.050   0.744  -1.779  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.520   0.077  -0.563  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.153   0.552  -0.196  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.130   0.280  -1.300  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.792   0.744  -0.753  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.664   0.524  -1.744  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.616  -0.951  -2.114  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.476  -1.240  -3.035  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.161  -0.905  -2.367  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.993  -1.720  -1.110  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.659  -1.428  -0.435  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.534  -2.254   0.836  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.574  -1.946   1.831  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.653  -0.601   2.422  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.520  -0.155   3.295  1.00  0.00           C  
HETATM   22  O1  UNL     1       1.413  -1.053   4.376  1.00  0.00           O  
HETATM   23  C22 UNL     1       0.270   0.002   2.594  1.00  0.00           C  
HETATM   24  O2  UNL     1      -0.687  -0.789   2.950  1.00  0.00           O  
HETATM   25  N1  UNL     1      -0.065   0.905   1.571  1.00  0.00           N  
HETATM   26  C23 UNL     1      -1.395   0.924   0.956  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.239   1.021  -0.521  1.00  0.00           C  
HETATM   28  O3  UNL     1      -0.539   2.211  -0.788  1.00  0.00           O  
HETATM   29  C25 UNL     1      -2.265   1.976   1.539  1.00  0.00           C  
HETATM   30  O4  UNL     1      -1.765   3.262   1.376  1.00  0.00           O  
HETATM   31  C26 UNL     1      -3.716   1.936   1.127  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.826   2.390  -0.203  1.00  0.00           O  
HETATM   33  C27 UNL     1      -4.190   0.499   1.166  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.647   0.335   0.796  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.531   1.086   1.759  1.00  0.00           C  
HETATM   36  C30 UNL     1      -7.972   0.826   1.392  1.00  0.00           C  
HETATM   37  C31 UNL     1      -8.292   1.307   0.021  1.00  0.00           C  
HETATM   38  C32 UNL     1      -9.723   0.962  -0.347  1.00  0.00           C  
HETATM   39  C33 UNL     1     -10.679   1.583   0.607  1.00  0.00           C  
HETATM   40  C34 UNL     1     -12.101   1.209   0.203  1.00  0.00           C  
HETATM   41  C35 UNL     1     -12.315  -0.280   0.228  1.00  0.00           C  
HETATM   42  C36 UNL     1     -13.795  -0.523  -0.171  1.00  0.00           C  
HETATM   43  C37 UNL     1     -14.085  -1.986  -0.154  1.00  0.00           C  
HETATM   44  C38 UNL     1     -15.456  -2.417  -0.487  1.00  0.00           C  
HETATM   45  C39 UNL     1     -15.996  -2.086  -1.827  1.00  0.00           C  
HETATM   46  C40 UNL     1     -16.121  -0.643  -2.168  1.00  0.00           C  
HETATM   47  H1  UNL     1      14.039   0.849   1.547  1.00  0.00           H  
HETATM   48  H2  UNL     1      13.635  -0.913   1.939  1.00  0.00           H  
HETATM   49  H3  UNL     1      14.773  -0.010   2.925  1.00  0.00           H  
HETATM   50  H4  UNL     1      15.464  -1.699   0.860  1.00  0.00           H  
HETATM   51  H5  UNL     1      16.509  -0.486   1.611  1.00  0.00           H  
HETATM   52  H6  UNL     1      15.938   1.171  -0.194  1.00  0.00           H  
HETATM   53  H7  UNL     1      16.729  -0.360  -0.739  1.00  0.00           H  
HETATM   54  H8  UNL     1      14.563  -1.185  -1.639  1.00  0.00           H  
HETATM   55  H9  UNL     1      15.022   0.438  -2.269  1.00  0.00           H  
HETATM   56  H10 UNL     1      12.940  -0.275  -0.167  1.00  0.00           H  
HETATM   57  H11 UNL     1      13.328   1.451  -0.650  1.00  0.00           H  
HETATM   58  H12 UNL     1      12.856   0.697  -3.010  1.00  0.00           H  
HETATM   59  H13 UNL     1      12.375  -0.896  -2.303  1.00  0.00           H  
HETATM   60  H14 UNL     1      10.337   0.683  -2.639  1.00  0.00           H  
HETATM   61  H15 UNL     1      11.187   1.845  -1.603  1.00  0.00           H  
HETATM   62  H16 UNL     1      11.179   0.356   0.308  1.00  0.00           H  
HETATM   63  H17 UNL     1      10.480  -1.026  -0.661  1.00  0.00           H  
HETATM   64  H18 UNL     1       8.812   0.129   0.760  1.00  0.00           H  
HETATM   65  H19 UNL     1       9.198   1.662  -0.028  1.00  0.00           H  
HETATM   66  H20 UNL     1       8.387   0.836  -2.214  1.00  0.00           H  
HETATM   67  H21 UNL     1       8.134  -0.812  -1.494  1.00  0.00           H  
HETATM   68  H22 UNL     1       6.578   0.158   0.173  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.874   1.803  -0.483  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.713   0.762  -1.231  1.00  0.00           H  
HETATM   71  H25 UNL     1       5.773   1.169  -2.614  1.00  0.00           H  
HETATM   72  H26 UNL     1       5.581  -1.615  -1.244  1.00  0.00           H  
HETATM   73  H27 UNL     1       6.547  -1.207  -2.699  1.00  0.00           H  
HETATM   74  H28 UNL     1       4.534  -0.656  -3.977  1.00  0.00           H  
HETATM   75  H29 UNL     1       4.435  -2.321  -3.268  1.00  0.00           H  
HETATM   76  H30 UNL     1       2.358  -1.250  -3.073  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.023   0.173  -2.202  1.00  0.00           H  
HETATM   78  H32 UNL     1       3.000  -2.784  -1.404  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.833  -1.453  -0.427  1.00  0.00           H  
HETATM   80  H34 UNL     1       1.521  -0.347  -0.275  1.00  0.00           H  
HETATM   81  H35 UNL     1       0.868  -1.774  -1.118  1.00  0.00           H  
HETATM   82  H36 UNL     1       1.750  -3.316   0.476  1.00  0.00           H  
HETATM   83  H37 UNL     1       0.498  -2.272   1.132  1.00  0.00           H  
HETATM   84  H38 UNL     1       2.407  -2.666   2.698  1.00  0.00           H  
HETATM   85  H39 UNL     1       3.592  -2.278   1.457  1.00  0.00           H  
HETATM   86  H40 UNL     1       3.572  -0.556   3.067  1.00  0.00           H  
HETATM   87  H41 UNL     1       2.810   0.219   1.680  1.00  0.00           H  
HETATM   88  H42 UNL     1       1.806   0.842   3.732  1.00  0.00           H  
HETATM   89  H43 UNL     1       1.393  -0.553   5.206  1.00  0.00           H  
HETATM   90  H44 UNL     1       0.624   1.589   1.223  1.00  0.00           H  
HETATM   91  H45 UNL     1      -1.884  -0.067   1.221  1.00  0.00           H  
HETATM   92  H46 UNL     1      -0.713   0.124  -0.927  1.00  0.00           H  
HETATM   93  H47 UNL     1      -2.180   1.080  -1.093  1.00  0.00           H  
HETATM   94  H48 UNL     1       0.387   1.942  -0.991  1.00  0.00           H  
HETATM   95  H49 UNL     1      -2.279   1.740   2.668  1.00  0.00           H  
HETATM   96  H50 UNL     1      -2.368   3.767   0.771  1.00  0.00           H  
HETATM   97  H51 UNL     1      -4.302   2.560   1.793  1.00  0.00           H  
HETATM   98  H52 UNL     1      -4.762   2.687  -0.366  1.00  0.00           H  
HETATM   99  H53 UNL     1      -4.047   0.119   2.191  1.00  0.00           H  
HETATM  100  H54 UNL     1      -3.619  -0.086   0.391  1.00  0.00           H  
HETATM  101  H55 UNL     1      -5.905  -0.723   0.741  1.00  0.00           H  
HETATM  102  H56 UNL     1      -5.752   0.733  -0.252  1.00  0.00           H  
HETATM  103  H57 UNL     1      -6.343   0.734   2.802  1.00  0.00           H  
HETATM  104  H58 UNL     1      -6.359   2.166   1.734  1.00  0.00           H  
HETATM  105  H59 UNL     1      -8.646   1.276   2.160  1.00  0.00           H  
HETATM  106  H60 UNL     1      -8.116  -0.287   1.478  1.00  0.00           H  
HETATM  107  H61 UNL     1      -8.239   2.432   0.004  1.00  0.00           H  
HETATM  108  H62 UNL     1      -7.623   0.951  -0.775  1.00  0.00           H  
HETATM  109  H63 UNL     1      -9.832  -0.153  -0.415  1.00  0.00           H  
HETATM  110  H64 UNL     1      -9.898   1.423  -1.361  1.00  0.00           H  
HETATM  111  H65 UNL     1     -10.622   2.691   0.518  1.00  0.00           H  
HETATM  112  H66 UNL     1     -10.527   1.317   1.676  1.00  0.00           H  
HETATM  113  H67 UNL     1     -12.838   1.647   0.930  1.00  0.00           H  
HETATM  114  H68 UNL     1     -12.373   1.624  -0.786  1.00  0.00           H  
HETATM  115  H69 UNL     1     -12.203  -0.719   1.217  1.00  0.00           H  
HETATM  116  H70 UNL     1     -11.690  -0.815  -0.522  1.00  0.00           H  
HETATM  117  H71 UNL     1     -14.384   0.023   0.580  1.00  0.00           H  
HETATM  118  H72 UNL     1     -13.855  -0.053  -1.184  1.00  0.00           H  
HETATM  119  H73 UNL     1     -13.312  -2.558  -0.734  1.00  0.00           H  
HETATM  120  H74 UNL     1     -13.884  -2.324   0.915  1.00  0.00           H  
HETATM  121  H75 UNL     1     -16.157  -2.059   0.317  1.00  0.00           H  
HETATM  122  H76 UNL     1     -15.499  -3.540  -0.394  1.00  0.00           H  
HETATM  123  H77 UNL     1     -17.031  -2.547  -1.873  1.00  0.00           H  
HETATM  124  H78 UNL     1     -15.428  -2.616  -2.629  1.00  0.00           H  
HETATM  125  H79 UNL     1     -15.374  -0.340  -2.936  1.00  0.00           H  
HETATM  126  H80 UNL     1     -17.110  -0.515  -2.722  1.00  0.00           H  
HETATM  127  H81 UNL     1     -16.209   0.022  -1.310  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   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   86   87
CONECT   21   22   23   88
CONECT   22   89
CONECT   23   24   24   25
CONECT   25   26   90
CONECT   26   27   29   91
CONECT   27   28   92   93
CONECT   28   94
CONECT   29   30   31   95
CONECT   30   96
CONECT   31   32   33   97
CONECT   32   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

HMDB0035469
     RDKit          3D
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol
127126  0  0  0  0  0  0  0  0999 V2000
   14.4299   -0.1353    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690   -0.5912    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7628    0.0594   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096   -0.1014   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    0.4087   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3944    0.1969   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496    0.7437   -1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    0.0768   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1531    0.5520   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2800   -1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    0.7444   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    0.5236   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.9509   -2.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -1.2395   -3.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.9051   -2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.7204   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.4281   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.2545    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5739   -1.9455    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.6007    2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203   -0.1550    3.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132   -1.0533    4.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697    0.0022    2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.7891    2.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.9054    1.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    0.9241    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    1.0213   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    2.2112   -0.7880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    1.9757    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    3.2616    1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7160    1.9358    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259    2.3896   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1905    0.4987    1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469    0.3348    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315    1.0861    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    0.8261    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2915    1.3074    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7229    0.9618   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6793    1.5831    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1013    1.2089    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3148   -0.2801    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7946   -0.5227   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0848   -1.9859   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4557   -2.4172   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9963   -2.0855   -1.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1212   -0.6428   -2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0388    0.8494    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6349   -0.9126    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7726   -0.0100    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637   -1.6987    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5092   -0.4863    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9382    1.1705   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7292   -0.3602   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5633   -1.1854   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0218    0.4383   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9398   -0.2747   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282    1.4510   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564    0.6972   -3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3751   -0.8955   -2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3369    0.6826   -2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    1.8453   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1793    0.3563    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4801   -1.0256   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    0.1293    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    1.6624   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    0.8356   -2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341   -0.8119   -1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    0.1580    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736    1.8034   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    0.7624   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    1.1693   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -1.6148   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -1.2068   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344   -0.6555   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -2.3211   -3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.2503   -3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1731   -2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002   -2.7842   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -1.4527   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.3466   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.7738   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -3.3157    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -2.2721    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -2.6660    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -2.2777    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.5558    3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.2192    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.8424    3.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.5526    5.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    1.5888    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.0668    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.1242   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.0804   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    1.9415   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    1.7402    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    3.7668    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019    2.5603    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.6868   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.1186    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -0.0859    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9047   -0.7228    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7525    0.7331   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429    0.7343    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593    2.1660    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6455    1.2758    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8845   -2.3242    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1565   -2.0588    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4993   -3.5398   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0313   -2.5466   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4275   -2.6162   -2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3743   -0.3398   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1102   -0.5146   -2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2086    0.0221   -1.3102 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
2-Hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)docosanimidate	Generator

Chemical Formula

C₄₀H₈₁NO₅

Average Molecular Weight

656.0748

Monoisotopic Molecular Weight

655.611474707

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)docosanamide

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)docosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)

InChI Key

XJDLBNONNWFVMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Carboxylic acid derivative
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a plant ceramide V (CPD-8456 )

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0035469)
Lipotoxicity (HMDB: HMDB0035469)

Organoleptic effect

Touch

Smooth (HMDB: HMDB0035469)

Disposition

Biological location

Cell membrane (HMDB: HMDB0035469)
Intracellular membrane (HMDB: HMDB0035469)

Cellular substructure

Organelle

Endosome

Endosome (HMDB: HMDB0035469)

Extracellular (HMDB: HMDB0035469)
Membrane (HMDB: HMDB0035469)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035469)

Source

Endogenous

Endogenous (HMDB: HMDB0035469)

Plant

Plant (HMDB: HMDB0035469)

Animal

Animal (HMDB: HMDB0035469)

Exogenous

Food

Food (HMDB: HMDB0035469)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035469)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035469)

Cellular process

Cell signaling (HMDB: HMDB0035469)

Biochemical pathway

Apoptosis (HMDB: HMDB0035469)

Role

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
Water Solubility	0.00011 g/L	ALOGPS
logP	9.14	ALOGPS
logP	11.79	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	195.27 m³·mol⁻¹	ChemAxon
Polarizability	88.12 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
DarkChem	[M+H]+	267.13	31661259
DarkChem	[M-H]-	260.104	31661259
DeepCCS	[M+H]+	267.344	30932474
DeepCCS	[M-H]-	264.986	30932474
DeepCCS	[M-2H]-	298.899	30932474
DeepCCS	[M+Na]+	274.128	30932474
AllCCS	[M+H]+	283.1	32859911
AllCCS	[M+H-H2O]+	282.7	32859911
AllCCS	[M+NH4]+	283.4	32859911
AllCCS	[M+Na]+	283.5	32859911
AllCCS	[M-H]-	274.4	32859911
AllCCS	[M+Na-2H]-	277.1	32859911
AllCCS	[M+HCOO]-	280.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	3586.5	Standard polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	3716.7	Standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	5058.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	5072.1	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC	5143.9	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	5056.9	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	5078.2	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TMS,isomer #5	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4949.7	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC	5093.2	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #10	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4875.2	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	4907.1	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	4921.7	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4923.2	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #5	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	5002.0	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #6	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	5019.2	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #7	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4997.1	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #8	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	5026.2	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TMS,isomer #9	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4884.9	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC	4851.1	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #10	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4898.6	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	4862.8	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4978.4	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	4878.3	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #5	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4900.2	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #6	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4890.9	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #7	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C	4878.4	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #8	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C	4911.7	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,3TMS,isomer #9	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4898.1	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC	5330.3	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)CCCCCCCCCCCCCC	5373.6	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC	5292.7	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	5304.9	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,1TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5267.3	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)CCCCCCCCCCCCCC	5589.9	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #10	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5509.7	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC	5509.6	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #3	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	5519.7	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #4	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5526.4	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #5	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC	5548.3	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #6	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	5569.0	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #7	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(O)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5562.7	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #8	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	5556.4	Semi standard non polar	33892256
N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol,2TBDMS,isomer #9	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O[Si](C)(C)C(C)(C)C)C(O)CCCCCCCCCCCCCC)[Si](C)(C)C(C)(C)C	5498.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Positive-QTOF	splash10-014r-0029007000-e8f9d25fc349f17aeb54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Positive-QTOF	splash10-0911-4119002000-c3d5c935efc4097c0741	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Positive-QTOF	splash10-00kb-8966000000-c6d6b638df50c9f9a396	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Negative-QTOF	splash10-0udr-0036109000-14a7088d603f9eefa0fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Negative-QTOF	splash10-0a4r-1049102000-b58fd4bd7a51e3e3418f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Negative-QTOF	splash10-0a4i-9145000000-b5aa6b20ce888adc884e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Positive-QTOF	splash10-0a4i-4007009000-56984354c1ade7d90860	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Positive-QTOF	splash10-0a4i-9117004000-00c3ddec4224f1c556da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Positive-QTOF	splash10-0a4l-9112000000-8191b54988ec90abdabe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 10V, Negative-QTOF	splash10-0udi-0000009000-f5f777907209bbb65a13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 20V, Negative-QTOF	splash10-0udj-2039006000-61eda9acbf5981076a78	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol 40V, Negative-QTOF	splash10-000i-9117100000-b861dcf432beb92cde27	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB014154

KNApSAcK ID

Not Available

Chemspider ID

35013931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201875

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Pruett ST, Bushnev A, Hagedorn K, Adiga M, Haynes CA, Sullards MC, Liotta DC, Merrill AH Jr: Biodiversity of sphingoid bases ("sphingosines") and related amino alcohols. J Lipid Res. 2008 Aug;49(8):1621-39. doi: 10.1194/jlr.R800012-JLR200. Epub 2008 May 21. [PubMed:18499644 ]
Hannun YA, Obeid LM: Ceramide: an intracellular signal for apoptosis. Trends Biochem Sci. 1995 Feb;20(2):73-7. [PubMed:7701566 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol (HMDB0035469)

MOL for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

3D MOL for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

3D SDF for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

3D-SDF for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

PDB for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

3D PDB for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

SMILES for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

INCHI for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

Structure for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

3D Structure for HMDB0035469 (N-(2R-Hydroxydocosanoyl)-2S-amino-1,3S,4R-octadecanetriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra