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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:52 UTC

Update Date

2022-03-07 02:53:28 UTC

HMDB ID

HMDB0032794

Secondary Accession Numbers

HMDB32794

Metabolite Identification

Common Name

AS 1-1

Description

AS 1-1 belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Based on a literature review a significant number of articles have been published on AS 1-1.

Structure

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


  Mrv0541 02241207412D          

 48 48  0  0  0  0            999 V2000
    4.3607   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -3.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -3.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -5.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -3.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -2.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -1.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -2.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    0.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    5.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704    4.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    4.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    4.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    4.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  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  2  0  0  0  0
 33 47  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 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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0032794
     RDKit          3D
AS 1-1
119119  0  0  0  0  0  0  0  0999 V2000
   -6.0711   -7.1562   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -6.0565   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853   -4.8635   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -3.6306    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -3.5213    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -4.2866    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -4.0452    2.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -4.8311    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -4.4484    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -5.2544    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -4.7468    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -3.3061    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -2.8696   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -1.5208   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -0.5027    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -0.3411    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    0.0036    2.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    0.8779    1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.0168    3.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    1.1518    4.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.3256    5.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    2.5251    6.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    2.7948    7.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    3.6680    7.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    4.8795    6.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.5922    8.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.9128    9.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    0.3643    7.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    0.4877    8.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.1113    6.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -0.5942    5.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.7054    0.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    1.7550    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    2.8828    0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.5151   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    2.7889   -1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.7555   -1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    0.4491   -2.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -0.1804   -4.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.5367   -5.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    1.5348   -5.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    2.8693   -4.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    3.8228   -4.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    5.1339   -3.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    5.9273   -4.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    6.3365   -5.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    7.1615   -6.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    7.5889   -7.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -7.0582   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -8.1412   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -7.0648   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -5.9050   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776   -6.5588    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -4.6029   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6477   -5.2479    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901   -2.7482    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -3.3058   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -3.8250    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -2.4199    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -3.8802    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -5.3480    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.9637    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -4.4194    3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -5.9230    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -4.5889    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -3.3734    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -4.7801    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -6.3826    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -5.4372    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.2459    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -2.7428    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -3.1248   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -3.6091   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -1.3351   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    0.4400    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.1281    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -0.7021    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.8149    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.0966    3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    1.8822    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.3479    5.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    3.4083    7.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    3.9022    8.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    3.1334    6.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.7085    5.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.4038    8.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    2.8617    9.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.4797    8.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    1.4150    8.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.6168    6.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    0.0016    5.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -0.2374    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.0160   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    3.5166   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.2699   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    1.2046   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.2784   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3456   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -0.7996   -4.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.0505   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.2758   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    1.0449   -5.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    1.7068   -6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    1.1269   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    2.8293   -3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    3.3231   -5.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    3.9212   -5.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    3.3272   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    5.7152   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    4.9660   -2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    6.8796   -4.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    5.4354   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    5.4129   -6.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    6.9532   -6.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    8.0050   -5.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    6.4753   -6.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    6.7948   -8.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    8.5040   -7.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    7.8711   -8.4714 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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M  END


  Mrv0541 02241207412D          

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M  END
> <DATABASE_ID>
HMDB0032794

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H71NO9/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(41)30(29-47-38-36(45)35(44)34(43)33(28-40)48-38)39-37(46)32(42)27-25-23-21-18-14-12-10-8-6-4-2/h17,19,24,26,30-36,38,40-45H,3-16,18,20-23,25,27-29H2,1-2H3,(H,39,46)/b19-17-,26-24-

> <INCHI_KEY>
DSCPFMRUDHIMNW-RBIAQBDQSA-N

> <FORMULA>
C38H71NO9

> <MOLECULAR_WEIGHT>
685.9716

> <EXACT_MASS>
685.512882875

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
82.69159322320397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetradecanamide

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
6.972394590666669

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.652249813214226

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.058321317608645

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177627976

> <JCHEM_POLAR_SURFACE_AREA>
168.94

> <JCHEM_REFRACTIVITY>
191.5958

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetradecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032794
     RDKit          3D
AS 1-1
119119  0  0  0  0  0  0  0  0999 V2000
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    0.9845    1.3479    5.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    3.4083    7.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    3.9022    8.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    3.1334    6.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.7085    5.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.4038    8.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    2.8617    9.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.4797    8.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    1.4150    8.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.6168    6.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    0.0016    5.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -0.2374    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.0160   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    3.5166   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.2699   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    1.2046   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.2784   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3456   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -0.7996   -4.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.0505   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.2758   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    1.0449   -5.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    1.7068   -6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    1.1269   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    2.8293   -3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    3.3231   -5.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    3.9212   -5.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    3.3272   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    5.7152   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    4.9660   -2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    6.8796   -4.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    5.4354   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    5.4129   -6.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    6.9532   -6.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    8.0050   -5.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    6.4753   -6.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    6.7948   -8.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    8.5040   -7.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    7.8711   -8.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
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 22 23  1  0
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 32 33  1  0
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 48119  1  0
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  C   UNK     0       8.140  -0.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.845   0.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.444  -0.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.150   0.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.150   1.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.444   2.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.444   4.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.150   5.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.751   4.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.454   5.141   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.167   4.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.167   2.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.454   1.907   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.350   0.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.056  -0.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.345   0.286   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.884   1.795   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.364  -6.253   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.864  -7.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.704  -8.595   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.209  -9.435   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.542  -7.093   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.037  -6.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.209  -4.749   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.377  -3.914   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.864  -2.407   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.704  -3.914   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.364  -4.749   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.345  -2.840   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.640  -2.084   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.751  -0.574   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -4.038   0.182   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.444  -0.574   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.444  -2.195   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.576   9.435   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.185   8.653   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.882   9.387   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.506   8.608   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.818   9.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.201   8.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.514   9.293   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.978   8.481   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.734   7.187   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.978   5.786   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.734   4.491   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.978   3.093   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.734   0.182   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.140  -0.574   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16                                                            
CONECT   18   19   28                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   19   22   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   24   26   28                                                  
CONECT   28   18   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   16   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33                                                            
CONECT   35   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   47                                                       
CONECT   47   33   46   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

COMPND    HMDB0032794
HETATM    1  C1  UNL     1      -6.071  -7.156  -1.112  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.094  -6.056  -0.596  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.885  -4.864  -0.183  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.252  -3.631   0.254  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.375  -3.521   1.433  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.101  -4.287   1.314  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.225  -4.045   2.560  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.966  -4.831   2.419  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.168  -4.448   1.171  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.065  -5.254   1.075  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.251  -4.747   1.058  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.607  -3.306   1.127  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.345  -2.870  -0.084  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.828  -1.521  -0.243  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.765  -0.503   0.536  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.183  -0.341   1.867  1.00  0.00           C  
HETATM   17  O1  UNL     1       4.192   0.004   2.814  1.00  0.00           O  
HETATM   18  C17 UNL     1       2.260   0.878   1.858  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.618   1.017   3.255  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.603   1.152   4.203  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.108   1.326   5.486  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.518   2.525   6.042  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.067   2.795   7.297  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.823   3.668   7.232  1.00  0.00           C  
HETATM   25  O4  UNL     1       1.069   4.879   6.589  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.734   1.592   8.124  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.079   1.913   9.462  1.00  0.00           O  
HETATM   28  C23 UNL     1       2.537   0.364   7.774  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.865   0.488   8.121  1.00  0.00           O  
HETATM   30  C24 UNL     1       2.427   0.111   6.293  1.00  0.00           C  
HETATM   31  O7  UNL     1       3.538  -0.594   5.786  1.00  0.00           O  
HETATM   32  N1  UNL     1       1.154   0.705   0.949  1.00  0.00           N  
HETATM   33  C25 UNL     1       0.639   1.755   0.139  1.00  0.00           C  
HETATM   34  O8  UNL     1       1.192   2.883   0.237  1.00  0.00           O  
HETATM   35  C26 UNL     1      -0.507   1.515  -0.775  1.00  0.00           C  
HETATM   36  O9  UNL     1      -0.954   2.789  -1.193  1.00  0.00           O  
HETATM   37  C27 UNL     1       0.002   0.755  -1.995  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.109   0.449  -2.962  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.619  -0.180  -4.191  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.012   0.537  -5.292  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.088   1.535  -5.151  1.00  0.00           C  
HETATM   42  C32 UNL     1       0.649   2.869  -4.601  1.00  0.00           C  
HETATM   43  C33 UNL     1       1.814   3.823  -4.447  1.00  0.00           C  
HETATM   44  C34 UNL     1       1.423   5.134  -3.872  1.00  0.00           C  
HETATM   45  C35 UNL     1       0.415   5.927  -4.600  1.00  0.00           C  
HETATM   46  C36 UNL     1       0.731   6.336  -5.992  1.00  0.00           C  
HETATM   47  C37 UNL     1      -0.461   7.161  -6.512  1.00  0.00           C  
HETATM   48  C38 UNL     1      -0.129   7.589  -7.925  1.00  0.00           C  
HETATM   49  H1  UNL     1      -6.218  -7.058  -2.190  1.00  0.00           H  
HETATM   50  H2  UNL     1      -5.623  -8.141  -0.876  1.00  0.00           H  
HETATM   51  H3  UNL     1      -6.998  -7.065  -0.520  1.00  0.00           H  
HETATM   52  H4  UNL     1      -4.359  -5.905  -1.385  1.00  0.00           H  
HETATM   53  H5  UNL     1      -4.578  -6.559   0.274  1.00  0.00           H  
HETATM   54  H6  UNL     1      -6.588  -4.603  -1.044  1.00  0.00           H  
HETATM   55  H7  UNL     1      -6.648  -5.248   0.604  1.00  0.00           H  
HETATM   56  H8  UNL     1      -5.990  -2.748   0.223  1.00  0.00           H  
HETATM   57  H9  UNL     1      -4.582  -3.306  -0.651  1.00  0.00           H  
HETATM   58  H10 UNL     1      -4.941  -3.825   2.370  1.00  0.00           H  
HETATM   59  H11 UNL     1      -4.123  -2.420   1.541  1.00  0.00           H  
HETATM   60  H12 UNL     1      -2.584  -3.880   0.397  1.00  0.00           H  
HETATM   61  H13 UNL     1      -3.279  -5.348   1.304  1.00  0.00           H  
HETATM   62  H14 UNL     1      -2.076  -2.964   2.632  1.00  0.00           H  
HETATM   63  H15 UNL     1      -2.796  -4.419   3.416  1.00  0.00           H  
HETATM   64  H16 UNL     1      -1.123  -5.923   2.458  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.312  -4.589   3.303  1.00  0.00           H  
HETATM   66  H18 UNL     1      -0.062  -3.373   1.201  1.00  0.00           H  
HETATM   67  H19 UNL     1      -0.785  -4.780   0.265  1.00  0.00           H  
HETATM   68  H20 UNL     1       0.953  -6.383   1.016  1.00  0.00           H  
HETATM   69  H21 UNL     1       3.120  -5.437   0.981  1.00  0.00           H  
HETATM   70  H22 UNL     1       3.256  -3.246   2.060  1.00  0.00           H  
HETATM   71  H23 UNL     1       1.677  -2.743   1.190  1.00  0.00           H  
HETATM   72  H24 UNL     1       2.639  -3.125  -0.958  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.195  -3.609  -0.308  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.363  -1.335  -1.249  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.234   0.440   0.141  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.631  -1.128   2.324  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.874  -0.702   2.868  1.00  0.00           H  
HETATM   78  H30 UNL     1       2.799   1.815   1.618  1.00  0.00           H  
HETATM   79  H31 UNL     1       1.050   0.097   3.420  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.932   1.882   3.216  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.984   1.348   5.371  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.849   3.408   7.813  1.00  0.00           H  
HETATM   83  H35 UNL     1       0.434   3.902   8.255  1.00  0.00           H  
HETATM   84  H36 UNL     1      -0.005   3.133   6.707  1.00  0.00           H  
HETATM   85  H37 UNL     1       0.846   4.708   5.624  1.00  0.00           H  
HETATM   86  H38 UNL     1       0.652   1.404   8.151  1.00  0.00           H  
HETATM   87  H39 UNL     1       1.867   2.862   9.656  1.00  0.00           H  
HETATM   88  H40 UNL     1       2.121  -0.480   8.385  1.00  0.00           H  
HETATM   89  H41 UNL     1       4.117   1.415   8.321  1.00  0.00           H  
HETATM   90  H42 UNL     1       1.578  -0.617   6.173  1.00  0.00           H  
HETATM   91  H43 UNL     1       4.356   0.002   5.828  1.00  0.00           H  
HETATM   92  H44 UNL     1       0.668  -0.237   0.844  1.00  0.00           H  
HETATM   93  H45 UNL     1      -1.346   1.016  -0.291  1.00  0.00           H  
HETATM   94  H46 UNL     1      -0.520   3.517  -0.711  1.00  0.00           H  
HETATM   95  H47 UNL     1       0.308  -0.270  -1.580  1.00  0.00           H  
HETATM   96  H48 UNL     1       0.870   1.205  -2.438  1.00  0.00           H  
HETATM   97  H49 UNL     1      -1.818  -0.278  -2.450  1.00  0.00           H  
HETATM   98  H50 UNL     1      -1.755   1.346  -3.145  1.00  0.00           H  
HETATM   99  H51 UNL     1      -1.475  -0.800  -4.670  1.00  0.00           H  
HETATM  100  H52 UNL     1       0.101  -1.051  -3.927  1.00  0.00           H  
HETATM  101  H53 UNL     1       0.359  -0.276  -6.043  1.00  0.00           H  
HETATM  102  H54 UNL     1      -0.793   1.045  -5.956  1.00  0.00           H  
HETATM  103  H55 UNL     1       1.527   1.707  -6.189  1.00  0.00           H  
HETATM  104  H56 UNL     1       1.947   1.127  -4.556  1.00  0.00           H  
HETATM  105  H57 UNL     1       0.007   2.829  -3.763  1.00  0.00           H  
HETATM  106  H58 UNL     1       0.072   3.323  -5.514  1.00  0.00           H  
HETATM  107  H59 UNL     1       2.360   3.921  -5.427  1.00  0.00           H  
HETATM  108  H60 UNL     1       2.534   3.327  -3.766  1.00  0.00           H  
HETATM  109  H61 UNL     1       2.378   5.715  -3.730  1.00  0.00           H  
HETATM  110  H62 UNL     1       1.049   4.966  -2.838  1.00  0.00           H  
HETATM  111  H63 UNL     1       0.257   6.880  -4.011  1.00  0.00           H  
HETATM  112  H64 UNL     1      -0.592   5.435  -4.564  1.00  0.00           H  
HETATM  113  H65 UNL     1       0.719   5.413  -6.635  1.00  0.00           H  
HETATM  114  H66 UNL     1       1.617   6.953  -6.108  1.00  0.00           H  
HETATM  115  H67 UNL     1      -0.701   8.005  -5.857  1.00  0.00           H  
HETATM  116  H68 UNL     1      -1.351   6.475  -6.611  1.00  0.00           H  
HETATM  117  H69 UNL     1       0.366   6.795  -8.489  1.00  0.00           H  
HETATM  118  H70 UNL     1       0.510   8.504  -7.920  1.00  0.00           H  
HETATM  119  H71 UNL     1      -1.061   7.871  -8.471  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   11   68
CONECT   11   12   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   15   74
CONECT   15   16   75
CONECT   16   17   18   76
CONECT   17   77
CONECT   18   19   32   78
CONECT   19   20   79   80
CONECT   20   21
CONECT   21   22   30   81
CONECT   22   23
CONECT   23   24   26   82
CONECT   24   25   83   84
CONECT   25   85
CONECT   26   27   28   86
CONECT   27   87
CONECT   28   29   30   88
CONECT   29   89
CONECT   30   31   90
CONECT   31   91
CONECT   32   33   92
CONECT   33   34   34   35
CONECT   35   36   37   93
CONECT   36   94
CONECT   37   38   95   96
CONECT   38   39   97   98
CONECT   39   40   99  100
CONECT   40   41  101  102
CONECT   41   42  103  104
CONECT   42   43  105  106
CONECT   43   44  107  108
CONECT   44   45  109  110
CONECT   45   46  111  112
CONECT   46   47  113  114
CONECT   47   48  115  116
CONECT   48  117  118  119
END

HMDB0032794
     RDKit          3D
AS 1-1
119119  0  0  0  0  0  0  0  0999 V2000
   -6.0711   -7.1562   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -6.0565   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853   -4.8635   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -3.6306    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -3.5213    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -4.2866    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -4.0452    2.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -4.8311    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -4.4484    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -5.2544    1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -4.7468    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -3.3061    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -2.8696   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -1.5208   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -0.5027    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -0.3411    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    0.0036    2.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    0.8779    1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.0168    3.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028    1.1518    4.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    1.3256    5.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    2.5251    6.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    2.7948    7.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    3.6680    7.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    4.8795    6.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    1.5922    8.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.9128    9.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    0.3643    7.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    0.4877    8.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    0.1113    6.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -0.5942    5.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.7054    0.9486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    1.7550    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    2.8828    0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069    1.5151   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    2.7889   -1.1927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.7555   -1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094    0.4491   -2.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -0.1804   -4.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.5367   -5.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    1.5348   -5.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    2.8693   -4.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142    3.8228   -4.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    5.1339   -3.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    5.9273   -4.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    6.3365   -5.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    7.1615   -6.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    7.5889   -7.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -7.0582   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -8.1412   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9977   -7.0648   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591   -5.9050   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776   -6.5588    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -4.6029   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6477   -5.2479    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901   -2.7482    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -3.3058   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -3.8250    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -2.4199    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -3.8802    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -5.3480    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -2.9637    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -4.4194    3.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -5.9230    2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -4.5889    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -3.3734    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -4.7801    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527   -6.3826    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -5.4372    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -3.2459    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765   -2.7428    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -3.1248   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -3.6091   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -1.3351   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    0.4400    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.1281    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -0.7021    2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    1.8149    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.0966    3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    1.8822    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.3479    5.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    3.4083    7.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343    3.9022    8.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    3.1334    6.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461    4.7085    5.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.4038    8.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    2.8617    9.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.4797    8.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1169    1.4150    8.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -0.6168    6.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    0.0016    5.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -0.2374    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3465    1.0160   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5195    3.5166   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -0.2699   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    1.2046   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.2784   -2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3456   -3.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -0.7996   -4.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.0505   -3.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.2758   -6.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    1.0449   -5.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265    1.7068   -6.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    1.1269   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068    2.8293   -3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    3.3231   -5.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    3.9212   -5.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    3.3272   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    5.7152   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    4.9660   -2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    6.8796   -4.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    5.4354   -4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    5.4129   -6.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    6.9532   -6.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    8.0050   -5.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    6.4753   -6.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    6.7948   -8.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099    8.5040   -7.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    7.8711   -8.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetradecanimidate	HMDB

Chemical Formula

C₃₈H₇₁NO₉

Average Molecular Weight

685.9716

Monoisotopic Molecular Weight

685.512882875

IUPAC Name

2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetradecanamide

Traditional Name

2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]tetradecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC

InChI Identifier

InChI=1S/C38H71NO9/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(41)30(29-47-38-36(45)35(44)34(43)33(28-40)48-38)39-37(46)32(42)27-25-23-21-18-14-12-10-8-6-4-2/h17,19,24,26,30-36,38,40-45H,3-16,18,20-23,25,27-29H2,1-2H3,(H,39,46)/b19-17-,26-24-

InChI Key

DSCPFMRUDHIMNW-RBIAQBDQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Primary alcohol
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0032794)

Disposition

Biological location

Cell membrane (HMDB: HMDB0032794)

Cellular substructure

Organelle

Endosome

Endosome (HMDB: HMDB0032794)

Extracellular (HMDB: HMDB0032794)
Membrane (HMDB: HMDB0032794)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032794)

Source

Endogenous

Endogenous (HMDB: HMDB0032794)

Plant

Plant (HMDB: HMDB0032794)

Animal

Animal (HMDB: HMDB0032794)

Exogenous

Food

Food (HMDB: HMDB0032794)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032794)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032794)

Cellular process

Cell signaling (HMDB: HMDB0032794)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032794)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 - 200 °C	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	0.0044 g/L	ALOGPS
logP	6.06	ALOGPS
logP	6.97	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	168.94 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	191.6 m³·mol⁻¹	ChemAxon
Polarizability	82.69 Å³	ChemAxon
Number of Rings	1	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]+	269.097	31661259
DarkChem	[M-H]-	261.401	31661259
DeepCCS	[M+H]+	279.164	30932474
DeepCCS	[M-H]-	276.769	30932474
DeepCCS	[M-2H]-	309.656	30932474
DeepCCS	[M+Na]+	285.489	30932474
AllCCS	[M+H]+	272.6	32859911
AllCCS	[M+H-H2O]+	272.3	32859911
AllCCS	[M+NH4]+	272.8	32859911
AllCCS	[M+Na]+	272.8	32859911
AllCCS	[M-H]-	263.9	32859911
AllCCS	[M+Na-2H]-	268.8	32859911
AllCCS	[M+HCOO]-	274.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
AS 1-1	CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC	3626.1	Standard polar	33892256
AS 1-1	CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC	4485.4	Standard non polar	33892256
AS 1-1	CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C/CC\C=C/CCCCCCCCC	5064.1	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 - AS 1-1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AS 1-1 GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	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 - AS 1-1 10V, Positive-QTOF	splash10-0aor-0200928000-06a4a2eee2003e3e9ff9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 20V, Positive-QTOF	splash10-0a4i-0630694000-7615aa67a5c9964cc436	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 40V, Positive-QTOF	splash10-054p-2950400000-471247cbf24ceb4659d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 10V, Negative-QTOF	splash10-003r-1530439000-c21e0c921e910ec87a00	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 20V, Negative-QTOF	splash10-02dj-2930323000-56ba697a0d642e7200d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 40V, Negative-QTOF	splash10-052f-9631000000-0bc0fdbba0841c56a471	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 10V, Positive-QTOF	splash10-00kr-1100159000-b516df745528dc682572	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 20V, Positive-QTOF	splash10-0a4u-2221679000-233d15d34293e449be01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 40V, Positive-QTOF	splash10-06yp-9574310000-718d37472b779b908720	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 10V, Negative-QTOF	splash10-001i-0000009000-92cdab6155c0acdf7c43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 20V, Negative-QTOF	splash10-001i-5100159000-116c27c3ece656b0c652	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AS 1-1 40V, Negative-QTOF	splash10-052f-7791100000-cabfa3ea3aeaf297b885	2021-09-24	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

FDB010766

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

131751310

PDB ID

Not Available

ChEBI ID

172800

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 ]
(). 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 AS 1-1 (HMDB0032794)

MOL for HMDB0032794 (AS 1-1)

3D MOL for HMDB0032794 (AS 1-1)

3D SDF for HMDB0032794 (AS 1-1)

3D-SDF for HMDB0032794 (AS 1-1)

PDB for HMDB0032794 (AS 1-1)

3D PDB for HMDB0032794 (AS 1-1)

SMILES for HMDB0032794 (AS 1-1)

INCHI for HMDB0032794 (AS 1-1)

Structure for HMDB0032794 (AS 1-1)

3D Structure for HMDB0032794 (AS 1-1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra