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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-04-04 18:16:49 UTC

Update Date

2021-09-14 15:41:50 UTC

HMDB ID

HMDB0240362

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-stearoyl-sphingadienine

Description

N-stearoyl-sphingadienine, also known as cer(D18:2/18:0), belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Thus, N-stearoyl-sphingadienine is considered to be a ceramide. N-stearoyl-sphingadienine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on N-stearoyl-sphingadienine.

Structure

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


  Mrv1652304041920162D          

 46 45  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   14.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   12.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 32  1  0  0  0  0
 34 37  1  0  0  0  0
 37 36  2  0  0  0  0
 38 33  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  4  0  0  0
 41  8  1  0  0  0  0
 42 10  1  0  0  0  0
 43 29  1  0  0  0  0
 44 31  1  0  0  0  0
 34 45  1  1  0  0  0
 35 46  1  6  0  0  0
M  END

HMDB0240362
     RDKit          3D
N-stearoyl-sphingadienine
109108  0  0  0  0  0  0  0  0999 V2000
   14.2402    1.2018    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6517    0.9310   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782   -0.5410   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6963   -0.8856   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4865   -1.3700   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302   -1.6411   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -0.8065   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441    0.6110   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    1.6673   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697    1.7749   -2.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773    0.7693   -2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.3144   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -0.3640   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -0.7457   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -0.2808    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -0.6019    1.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5691   -0.0432    2.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.3003    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5699    1.1513    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    1.4157   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.7921    0.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.3302    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    0.7900    2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -1.0046    2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.0384    2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.9240    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.1473    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.5987    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.2945    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530   -0.3849    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995   -1.1146   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.1437   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760   -0.7788   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9099   -1.5482   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1711   -0.9864   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2739   -0.4743   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6987    0.0182   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8300    0.5384    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5099   -0.5327    2.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6616    0.0163    3.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1595    0.5691    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4870    2.2640    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5099    0.8471    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210    1.6122   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4162    1.0608   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2234    2.6773   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5541    1.2603   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -0.1132   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.3954   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  1
 17 69  1  0
 18 70  1  6
 19 71  1  0
 19 72  1  0
 20 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 40109  1  0
M  END


  Mrv1652304041920162D          

 46 45  0  0  1  0            999 V2000
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   14.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   13.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   12.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   11.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   11.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8085    6.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   14.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   12.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    7.0638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 32  1  0  0  0  0
 34 37  1  0  0  0  0
 37 36  2  0  0  0  0
 38 33  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  4  0  0  0
 41  8  1  0  0  0  0
 42 10  1  0  0  0  0
 43 29  1  0  0  0  0
 44 31  1  0  0  0  0
 34 45  1  1  0  0  0
 35 46  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240362

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCC)=C(/[H])CCCCCCCCC([H])=C([H])[C@@]([H])(O)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1

> <INCHI_KEY>
LBBFOWQGVUEADU-PLAFRHTASA-N

> <FORMULA>
C36H69NO3

> <MOLECULAR_WEIGHT>
563.952

> <EXACT_MASS>
563.527745086

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.50551227810297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanimidic acid

> <ALOGPS_LOGP>
9.85

> <JCHEM_LOGP>
12.212174944000001

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105440797003997

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.162542351245055

> <JCHEM_PKA_STRONGEST_BASIC>
3.0771131936610283

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
176.61600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240362
     RDKit          3D
N-stearoyl-sphingadienine
109108  0  0  0  0  0  0  0  0999 V2000
   14.2402    1.2018    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6517    0.9310   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782   -0.5410   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6963   -0.8856   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4865   -1.3700   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302   -1.6411   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -0.8065   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441    0.6110   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    1.6673   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697    1.7749   -2.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773    0.7693   -2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.3144   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -0.3640   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -0.7457   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -0.2808    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -0.6019    1.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5691   -0.0432    2.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.3003    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5699    1.1513    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    1.4157   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.7921    0.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.3302    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    0.7900    2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -1.0046    2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.0384    2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.9240    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.1473    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.5987    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.2945    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530   -0.3849    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995   -1.1146   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.1437   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760   -0.7788   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9099   -1.5482   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1711   -0.9864   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2739   -0.4743   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6987    0.0182   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8300    0.5384    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5099   -0.5327    2.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6616    0.0163    3.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1595    0.5691    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4870    2.2640    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5099    0.8471    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210    1.6122   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4162    1.0608   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6818   -0.8366    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2476   -1.0913   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3320   -0.7221   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -1.5815   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8324   -1.4252    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497   -2.7225   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534   -1.0105   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993   -1.2141   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649    0.7723    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4737    0.8303   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126    1.7944   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    2.6773   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    2.7616   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    2.0062   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541    1.2603   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -0.1132   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.3954   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    1.1768   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    0.1504   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -1.3700   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -1.4111   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    0.3921    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -1.7201    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.7962    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.8438   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.7705    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.5299   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    2.3699   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.7480    3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -1.6153    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -1.7160    2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370   -0.5537    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    0.6341    3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.8008    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    1.3822    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -0.5401   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.8805   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.0437   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -1.4259    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    1.0796    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433    0.8139    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876    0.3725    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -1.1158    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6694   -1.4987    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378   -1.9776   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    0.3079   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751    0.7511   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879   -1.5017   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309   -0.0124   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1334   -1.9480   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6885   -2.5605   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0167   -1.7508   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5145   -0.2000   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0827   -1.2982    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6486    0.4191   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9951    0.8111   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4266   -0.8120   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8373    0.9483    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0379    1.3285    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4469   -0.8376    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1290   -1.4292    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6501    0.5166    3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6028   -0.8347    4.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8722    0.7302    4.0389 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  1
 17 69  1  0
 18 70  1  6
 19 71  1  0
 19 72  1  0
 20 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 38104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 40109  1  0
M  END

HEADER    PROTEIN                                 04-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-19         0                                  
HETATM    1  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.842  26.276   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.508  25.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.174  26.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.841  25.506   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.841  23.966   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.174  23.196   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.174  21.656   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  20.886   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.508  19.346   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.842  18.576   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.842  17.036   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.175  16.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      36.175  14.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.509  13.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.509  12.416   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.843  10.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.843  11.646   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      37.509   9.336   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      40.176   7.796   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      40.176  12.416   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      36.175  11.646   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      29.507  26.276   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      29.507  23.196   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      38.843  14.726   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      37.509  10.876   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      40.176  10.876   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      38.843  13.186   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10   41                                                  
CONECT    9    7   11                                                       
CONECT   10    8   12   42                                                  
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   19                                                       
CONECT   17   15   18                                                       
CONECT   18   17   20                                                       
CONECT   19   16   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31   43                                                  
CONECT   30   28   32                                                       
CONECT   31   29   35   44                                                  
CONECT   32   30   36                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   37   45                                             
CONECT   35   31   34   39   46                                             
CONECT   36   32   37   40                                                  
CONECT   37   34   36                                                       
CONECT   38   33                                                            
CONECT   39   35                                                            
CONECT   40   36                                                            
CONECT   41    8                                                            
CONECT   42   10                                                            
CONECT   43   29                                                            
CONECT   44   31                                                            
CONECT   45   34                                                            
CONECT   46   35                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0240362
HETATM    1  C1  UNL     1      14.240   1.202   1.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.652   0.931  -0.280  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.278  -0.541  -0.312  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.696  -0.886  -1.632  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.487  -1.370  -1.832  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.530  -1.641  -0.761  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.237  -0.806  -0.972  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.644   0.611  -0.950  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.627   1.667  -1.133  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.870   1.775  -2.371  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.977   0.769  -2.921  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.770   0.314  -2.216  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.883  -0.364  -0.908  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.510  -0.746  -0.373  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.061  -0.281   0.780  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.750  -0.602   1.364  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.569  -0.043   2.613  1.00  0.00           O  
HETATM   18  C17 UNL     1       1.655  -0.300   0.383  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.570   1.151   0.053  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.605   1.416  -0.928  1.00  0.00           O  
HETATM   21  N1  UNL     1       0.415  -0.792   0.866  1.00  0.00           N  
HETATM   22  C19 UNL     1      -0.277  -0.330   1.807  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.105   0.790   2.544  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.561  -1.005   2.155  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.610   0.038   2.421  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.876   0.924   1.239  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.381   0.147   0.075  1.00  0.00           C  
HETATM   28  C24 UNL     1      -4.658  -0.599   0.362  1.00  0.00           C  
HETATM   29  C25 UNL     1      -5.773   0.294   0.800  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.053  -0.385   1.093  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.700  -1.115  -0.053  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.042  -0.144  -1.187  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.676  -0.779  -2.355  1.00  0.00           C  
HETATM   34  C30 UNL     1      -9.910  -1.548  -2.234  1.00  0.00           C  
HETATM   35  C31 UNL     1     -11.171  -0.986  -1.753  1.00  0.00           C  
HETATM   36  C32 UNL     1     -11.274  -0.474  -0.363  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.699   0.018  -0.065  1.00  0.00           C  
HETATM   38  C34 UNL     1     -12.830   0.538   1.344  1.00  0.00           C  
HETATM   39  C35 UNL     1     -12.510  -0.533   2.356  1.00  0.00           C  
HETATM   40  C36 UNL     1     -12.662   0.016   3.782  1.00  0.00           C  
HETATM   41  H1  UNL     1      15.160   0.569   1.181  1.00  0.00           H  
HETATM   42  H2  UNL     1      14.487   2.264   1.160  1.00  0.00           H  
HETATM   43  H3  UNL     1      13.510   0.847   1.851  1.00  0.00           H  
HETATM   44  H4  UNL     1      12.821   1.612  -0.446  1.00  0.00           H  
HETATM   45  H5  UNL     1      14.416   1.061  -1.082  1.00  0.00           H  
HETATM   46  H6  UNL     1      12.682  -0.837   0.545  1.00  0.00           H  
HETATM   47  H7  UNL     1      14.248  -1.091  -0.248  1.00  0.00           H  
HETATM   48  H8  UNL     1      13.332  -0.722  -2.530  1.00  0.00           H  
HETATM   49  H9  UNL     1      11.179  -1.582  -2.848  1.00  0.00           H  
HETATM   50  H10 UNL     1      10.832  -1.425   0.255  1.00  0.00           H  
HETATM   51  H11 UNL     1      10.250  -2.722  -0.843  1.00  0.00           H  
HETATM   52  H12 UNL     1       8.553  -1.011  -0.115  1.00  0.00           H  
HETATM   53  H13 UNL     1       8.799  -1.214  -1.870  1.00  0.00           H  
HETATM   54  H14 UNL     1      10.165   0.772   0.053  1.00  0.00           H  
HETATM   55  H15 UNL     1      10.474   0.830  -1.678  1.00  0.00           H  
HETATM   56  H16 UNL     1       8.013   1.794  -0.182  1.00  0.00           H  
HETATM   57  H17 UNL     1       9.223   2.677  -1.075  1.00  0.00           H  
HETATM   58  H18 UNL     1       7.278   2.762  -2.294  1.00  0.00           H  
HETATM   59  H19 UNL     1       8.642   2.006  -3.194  1.00  0.00           H  
HETATM   60  H20 UNL     1       6.554   1.260  -3.899  1.00  0.00           H  
HETATM   61  H21 UNL     1       7.502  -0.113  -3.392  1.00  0.00           H  
HETATM   62  H22 UNL     1       5.211  -0.395  -2.919  1.00  0.00           H  
HETATM   63  H23 UNL     1       5.021   1.177  -2.161  1.00  0.00           H  
HETATM   64  H24 UNL     1       6.452   0.150  -0.125  1.00  0.00           H  
HETATM   65  H25 UNL     1       6.392  -1.370  -1.027  1.00  0.00           H  
HETATM   66  H26 UNL     1       3.871  -1.411  -0.937  1.00  0.00           H  
HETATM   67  H27 UNL     1       4.749   0.392   1.313  1.00  0.00           H  
HETATM   68  H28 UNL     1       2.720  -1.720   1.535  1.00  0.00           H  
HETATM   69  H29 UNL     1       3.081   0.796   2.652  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.956  -0.844  -0.572  1.00  0.00           H  
HETATM   71  H31 UNL     1       1.363   1.770   0.923  1.00  0.00           H  
HETATM   72  H32 UNL     1       2.532   1.530  -0.404  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.530   2.370  -1.101  1.00  0.00           H  
HETATM   74  H34 UNL     1      -0.082   0.748   3.543  1.00  0.00           H  
HETATM   75  H35 UNL     1      -1.927  -1.615   1.278  1.00  0.00           H  
HETATM   76  H36 UNL     1      -1.457  -1.716   2.981  1.00  0.00           H  
HETATM   77  H37 UNL     1      -3.537  -0.554   2.702  1.00  0.00           H  
HETATM   78  H38 UNL     1      -2.334   0.634   3.330  1.00  0.00           H  
HETATM   79  H39 UNL     1      -3.506   1.801   1.496  1.00  0.00           H  
HETATM   80  H40 UNL     1      -1.875   1.382   0.980  1.00  0.00           H  
HETATM   81  H41 UNL     1      -2.604  -0.540  -0.312  1.00  0.00           H  
HETATM   82  H42 UNL     1      -3.539   0.881  -0.770  1.00  0.00           H  
HETATM   83  H43 UNL     1      -4.977  -1.044  -0.627  1.00  0.00           H  
HETATM   84  H44 UNL     1      -4.431  -1.426   1.027  1.00  0.00           H  
HETATM   85  H45 UNL     1      -5.916   1.080   0.028  1.00  0.00           H  
HETATM   86  H46 UNL     1      -5.443   0.814   1.723  1.00  0.00           H  
HETATM   87  H47 UNL     1      -7.788   0.373   1.448  1.00  0.00           H  
HETATM   88  H48 UNL     1      -6.945  -1.116   1.930  1.00  0.00           H  
HETATM   89  H49 UNL     1      -8.669  -1.499   0.322  1.00  0.00           H  
HETATM   90  H50 UNL     1      -7.138  -1.978  -0.423  1.00  0.00           H  
HETATM   91  H51 UNL     1      -7.023   0.308  -1.526  1.00  0.00           H  
HETATM   92  H52 UNL     1      -8.575   0.751  -0.864  1.00  0.00           H  
HETATM   93  H53 UNL     1      -7.888  -1.502  -2.776  1.00  0.00           H  
HETATM   94  H54 UNL     1      -8.731  -0.012  -3.190  1.00  0.00           H  
HETATM   95  H55 UNL     1     -10.133  -1.948  -3.295  1.00  0.00           H  
HETATM   96  H56 UNL     1      -9.688  -2.561  -1.716  1.00  0.00           H  
HETATM   97  H57 UNL     1     -12.017  -1.751  -1.853  1.00  0.00           H  
HETATM   98  H58 UNL     1     -11.514  -0.200  -2.506  1.00  0.00           H  
HETATM   99  H59 UNL     1     -11.083  -1.298   0.366  1.00  0.00           H  
HETATM  100  H60 UNL     1     -10.649   0.419  -0.205  1.00  0.00           H  
HETATM  101  H61 UNL     1     -12.995   0.811  -0.774  1.00  0.00           H  
HETATM  102  H62 UNL     1     -13.427  -0.812  -0.185  1.00  0.00           H  
HETATM  103  H63 UNL     1     -13.837   0.948   1.455  1.00  0.00           H  
HETATM  104  H64 UNL     1     -12.038   1.328   1.482  1.00  0.00           H  
HETATM  105  H65 UNL     1     -11.447  -0.838   2.290  1.00  0.00           H  
HETATM  106  H66 UNL     1     -13.129  -1.429   2.249  1.00  0.00           H  
HETATM  107  H67 UNL     1     -13.650   0.517   3.813  1.00  0.00           H  
HETATM  108  H68 UNL     1     -12.603  -0.835   4.491  1.00  0.00           H  
HETATM  109  H69 UNL     1     -11.872   0.730   4.039  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5    5   48
CONECT    5    6   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   15   66
CONECT   15   16   67
CONECT   16   17   18   68
CONECT   17   69
CONECT   18   19   21   70
CONECT   19   20   71   72
CONECT   20   73
CONECT   21   22   22
CONECT   22   23   24
CONECT   23   74
CONECT   24   25   75   76
CONECT   25   26   77   78
CONECT   26   27   79   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   85   86
CONECT   30   31   87   88
CONECT   31   32   89   90
CONECT   32   33   91   92
CONECT   33   34   93   94
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   99  100
CONECT   37   38  101  102
CONECT   38   39  103  104
CONECT   39   40  105  106
CONECT   40  107  108  109
END

HMDB0240362
     RDKit          3D
N-stearoyl-sphingadienine
109108  0  0  0  0  0  0  0  0999 V2000
   14.2402    1.2018    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6517    0.9310   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782   -0.5410   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6963   -0.8856   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4865   -1.3700   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302   -1.6411   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2369   -0.8065   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441    0.6110   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    1.6673   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697    1.7749   -2.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773    0.7693   -2.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.3144   -2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8826   -0.3640   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -0.7457   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -0.2808    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -0.6019    1.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5691   -0.0432    2.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.3003    0.3827 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5699    1.1513    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    1.4157   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.7921    0.8662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -0.3302    1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    0.7900    2.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -1.0046    2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097    0.0384    2.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    0.9240    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    0.1473    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.5987    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    0.2945    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530   -0.3849    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6995   -1.1146   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0418   -0.1437   -1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6760   -0.7788   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9099   -1.5482   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1711   -0.9864   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2739   -0.4743   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6987    0.0182   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8300    0.5384    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5099   -0.5327    2.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6616    0.0163    3.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1595    0.5691    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4870    2.2640    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5099    0.8471    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8210    1.6122   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4162    1.0608   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6818   -0.8366    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2476   -1.0913   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3320   -0.7221   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1788   -1.5815   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8324   -1.4252    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497   -2.7225   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534   -1.0105   -0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993   -1.2141   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649    0.7723    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4737    0.8303   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0126    1.7944   -0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    2.6773   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    2.7616   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    2.0062   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5541    1.2603   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -0.1132   -3.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108   -0.3954   -2.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    1.1768   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    0.1504   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -1.3700   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -1.4111   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    0.3921    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -1.7201    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.7962    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -0.8438   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    1.7705    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.5299   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    2.3699   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.7480    3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -1.6153    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -1.7160    2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370   -0.5537    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    0.6341    3.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.8008    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    1.3822    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -0.5401   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.8805   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -1.0437   -0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -1.4259    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    1.0796    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433    0.8139    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7876    0.3725    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -1.1158    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6694   -1.4987    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1378   -1.9776   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0231    0.3079   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5751    0.7511   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8879   -1.5017   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7309   -0.0124   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1334   -1.9480   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6885   -2.5605   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0167   -1.7508   -1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5145   -0.2000   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0827   -1.2982    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6486    0.4191   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9951    0.8111   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4266   -0.8120   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8373    0.9483    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0379    1.3285    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4469   -0.8376    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1290   -1.4292    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6501    0.5166    3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6028   -0.8347    4.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8722    0.7302    4.0389 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
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 33 93  1  0
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 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
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 40108  1  0
 40109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cer(D18:2/18:0)	ChEBI
N-Octadecanoyl-(4E,14Z)-sphinga-4,14-dienine	ChEBI
N-Octadecanoyl-4E,14Z-sphingadienine	ChEBI
N-Octadecanoyl-sphinga-4E,14Z-dienine	ChEBI
N-Stearoyl-(4E,14Z)-sphinga-4,14-dienine	ChEBI
N-Stearoyl-(4E,14Z)-sphingadienine	ChEBI
N-Stearoyl-4E,14Z-sphingadienine	ChEBI

Chemical Formula

C₃₆H₆₉NO₃

Average Molecular Weight

563.952

Monoisotopic Molecular Weight

563.527745086

IUPAC Name

N-[(2S,3R,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanimidic acid

Traditional Name

N-[(2S,3R,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC)=C(/[H])CCCCCCCCC([H])=C([H])[C@@]([H])(O)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1

InChI Key

LBBFOWQGVUEADU-PLAFRHTASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 29808030)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.85	ALOGPS
logP	12.21	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	3.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.05 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	176.62 m³·mol⁻¹	ChemAxon
Polarizability	75.51 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
DeepCCS	[M+H]+	260.138	30932474
DeepCCS	[M-H]-	258.313	30932474
DeepCCS	[M-2H]-	291.558	30932474
DeepCCS	[M+Na]+	265.936	30932474
AllCCS	[M+H]+	258.6	32859911
AllCCS	[M+H-H2O]+	0.0	32859911
AllCCS	[M+NH4]+	259.9	32859911
AllCCS	[M+Na]+	260.3	32859911
AllCCS	[M-H]-	248.2	32859911
AllCCS	[M+Na-2H]-	0.0	32859911
AllCCS	[M+HCOO]-	253.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-stearoyl-sphingadienine	[H]\C(CCC)=C(/[H])CCCCCCCCC([H])=C([H])[C@@]([H])(O)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCCCCC	4333.8	Standard polar	33892256
N-stearoyl-sphingadienine	[H]\C(CCC)=C(/[H])CCCCCCCCC([H])=C([H])[C@@]([H])(O)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCCCCC	3745.1	Standard non polar	33892256
N-stearoyl-sphingadienine	[H]\C(CCC)=C(/[H])CCCCCCCCC([H])=C([H])[C@@]([H])(O)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCCCCC	4330.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-stearoyl-sphingadienine,1TMS,isomer #1	CCC/C=C\CCCCCCCCC=C[C@@H](O[Si](C)(C)C)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCC	4171.7	Semi standard non polar	33892256
N-stearoyl-sphingadienine,1TMS,isomer #2	CCC/C=C\CCCCCCCCC=C[C@@H](O)[C@H](CO[Si](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC	4154.0	Semi standard non polar	33892256
N-stearoyl-sphingadienine,1TMS,isomer #3	CCC/C=C\CCCCCCCCC=C[C@@H](O)[C@H](CO)N=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	4113.4	Semi standard non polar	33892256
N-stearoyl-sphingadienine,2TMS,isomer #1	CCC/C=C\CCCCCCCCC=C[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC	4149.3	Semi standard non polar	33892256
N-stearoyl-sphingadienine,2TMS,isomer #2	CCC/C=C\CCCCCCCCC=C[C@@H](O[Si](C)(C)C)[C@H](CO)N=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	4122.1	Semi standard non polar	33892256
N-stearoyl-sphingadienine,2TMS,isomer #3	CCC/C=C\CCCCCCCCC=C[C@@H](O)[C@H](CO[Si](C)(C)C)N=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	4133.4	Semi standard non polar	33892256
N-stearoyl-sphingadienine,3TMS,isomer #1	CCC/C=C\CCCCCCCCC=C[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)N=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C	4139.4	Semi standard non polar	33892256
N-stearoyl-sphingadienine,1TBDMS,isomer #1	CCC/C=C\CCCCCCCCC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCC	4411.5	Semi standard non polar	33892256
N-stearoyl-sphingadienine,1TBDMS,isomer #2	CCC/C=C\CCCCCCCCC=C[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC	4389.5	Semi standard non polar	33892256
N-stearoyl-sphingadienine,1TBDMS,isomer #3	CCC/C=C\CCCCCCCCC=C[C@@H](O)[C@H](CO)N=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4359.6	Semi standard non polar	33892256
N-stearoyl-sphingadienine,2TBDMS,isomer #1	CCC/C=C\CCCCCCCCC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC	4642.8	Semi standard non polar	33892256
N-stearoyl-sphingadienine,2TBDMS,isomer #2	CCC/C=C\CCCCCCCCC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)N=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4595.3	Semi standard non polar	33892256
N-stearoyl-sphingadienine,2TBDMS,isomer #3	CCC/C=C\CCCCCCCCC=C[C@@H](O)[C@H](CO[Si](C)(C)C(C)(C)C)N=C(CCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	4596.4	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-stearoyl-sphingadienine GC-MS ("N-stearoyl-sphingadienine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-stearoyl-sphingadienine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	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-stearoyl-sphingadienine 10V, Negative-QTOF	splash10-03di-0000090000-2b74275d154de8e78924	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-stearoyl-sphingadienine 20V, Negative-QTOF	splash10-03di-0051090000-2a9b696e2de501719cc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-stearoyl-sphingadienine 40V, Negative-QTOF	splash10-0aor-3097000000-25782b50ff5165ad6cee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-stearoyl-sphingadienine 10V, Positive-QTOF	splash10-01ot-2120190000-20fd7cefcfe4f32a7102	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-stearoyl-sphingadienine 20V, Positive-QTOF	splash10-0002-6250290000-211a61a7516009393b87	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-stearoyl-sphingadienine 40V, Positive-QTOF	splash10-015c-9310000000-40236cad9da60cb74cb0	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

76962853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132282053

PDB ID

Not Available

ChEBI ID

136461

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-stearoyl-sphingadienine (HMDB0240362)

MOL for HMDB0240362 (N-stearoyl-sphingadienine)

3D MOL for HMDB0240362 (N-stearoyl-sphingadienine)

3D SDF for HMDB0240362 (N-stearoyl-sphingadienine)

3D-SDF for HMDB0240362 (N-stearoyl-sphingadienine)

PDB for HMDB0240362 (N-stearoyl-sphingadienine)

3D PDB for HMDB0240362 (N-stearoyl-sphingadienine)

SMILES for HMDB0240362 (N-stearoyl-sphingadienine)

INCHI for HMDB0240362 (N-stearoyl-sphingadienine)

Structure for HMDB0240362 (N-stearoyl-sphingadienine)

3D Structure for HMDB0240362 (N-stearoyl-sphingadienine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra