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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:01:50 UTC

Update Date

2021-09-26 23:00:27 UTC

HMDB ID

HMDB0249519

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Octanoylsphingosine

Description

N-Octanoylsphingosine belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Based on a literature review a significant number of articles have been published on N-Octanoylsphingosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-octanoylsphingosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Octanoylsphingosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112106022D          

 30 29  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END

HMDB0249519
     RDKit          3D
N-Octanoylsphingosine
 81 80  0  0  0  0  0  0  0  0999 V2000
    9.1170    0.6528    3.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9275    1.7490    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5413    1.8718    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    2.2094    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    2.3482   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068    1.1184   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257   -0.1002   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    0.1350   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -1.0715   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -0.8239   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.3336    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.6414    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.9439   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -0.0780   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.6284   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.3737   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -0.1491    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -1.5975   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -2.6925    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.9570   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.3783    0.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -1.7314   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293   -2.2390   -1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636   -1.5428    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241   -2.0805   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2859   -1.8519    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958   -0.5143    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9711    0.5435   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8276    0.9916   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2614    2.1444   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    1.0826    3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7801   -0.0341    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573    0.1037    3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    2.6764    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.4939    2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038    0.9538    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667    2.6910    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    3.1953    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    1.4877    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    3.1782   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    2.6354   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639    0.8351   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    1.3728   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924   -0.3862    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -0.9861   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    0.4470   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.0207   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -1.3545    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.9092   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -1.7319    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.5688   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    1.2446    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.1391    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.5471    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.2387    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.8460   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.3718    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.4481   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.3841   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    0.5224   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    0.5543    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.8937   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -3.6293    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -2.3682    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.6399    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.9538    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8136   -2.1183    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050   -0.4985    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8981   -3.2422   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -1.8257   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -2.3175   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899   -2.5501    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0475   -0.1145    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6941   -0.6618    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4225    1.4686    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276    0.2324   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    1.4345   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    0.2399   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9144    1.7121   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7556    2.9397   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    2.5563   -2.3692 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  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  1  0
 22 23  2  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
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
M  END


  Mrv1652309112106022D          

 30 29  0  0  0  0            999 V2000
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    3.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9059    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6203    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249519

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)

> <INCHI_KEY>
APDLCSPGWPLYEQ-UHFFFAOYSA-N

> <FORMULA>
C26H51NO3

> <MOLECULAR_WEIGHT>
425.698

> <EXACT_MASS>
425.386894506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.361669104787445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)octanamide

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.308805823666667

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.263499648837254

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.677087770330921

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0489347907330075

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
128.96769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyoctadec-4-en-2-yl)octanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249519
     RDKit          3D
N-Octanoylsphingosine
 81 80  0  0  0  0  0  0  0  0999 V2000
    9.1170    0.6528    3.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9275    1.7490    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5413    1.8718    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    2.2094    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    2.3482   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068    1.1184   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257   -0.1002   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    0.1350   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -1.0715   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -0.8239   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.3336    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.6414    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.9439   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -0.0780   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.6284   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.3737   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -0.1491    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -1.5975   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -2.6925    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.9570   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.3783    0.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -1.7314   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293   -2.2390   -1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636   -1.5428    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241   -2.0805   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2859   -1.8519    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958   -0.5143    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9711    0.5435   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8276    0.9916   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2614    2.1444   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    1.0826    3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7801   -0.0341    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573    0.1037    3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    2.6764    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.4939    2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038    0.9538    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667    2.6910    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    3.1953    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    1.4877    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    3.1782   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    2.6354   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639    0.8351   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    1.3728   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924   -0.3862    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -0.9861   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    0.4470   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.0207   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -1.3545    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.9092   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -1.7319    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.5688   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    1.2446    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.1391    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.5471    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.2387    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.8460   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.3718    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.4481   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.3841   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    0.5224   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    0.5543    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.8937   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -3.6293    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -2.3682    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.6399    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.9538    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8136   -2.1183    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050   -0.4985    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8981   -3.2422   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -1.8257   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -2.3175   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899   -2.5501    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0475   -0.1145    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6941   -0.6618    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4225    1.4686    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276    0.2324   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    1.4345   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    0.2399   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9144    1.7121   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7556    2.9397   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    2.5563   -2.3692 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  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  1  0
 22 23  2  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
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.222   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.222   5.128   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.888   4.358   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      31.555   7.438   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      32.889   6.668   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      32.889   5.128   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      34.223   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.556   6.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.890   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.224   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.557   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.891   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      42.225   7.438   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.888   8.978   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   30                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   16                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0249519
HETATM    1  C1  UNL     1       9.117   0.653   3.032  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.927   1.749   2.365  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.541   1.872   0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.072   2.209   0.845  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.553   2.348  -0.559  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.707   1.118  -1.379  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.026  -0.100  -0.846  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.509   0.135  -0.758  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.820  -1.072  -0.220  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.308  -0.824  -0.181  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.949   0.334   0.667  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.539   0.641   0.927  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.562   0.944  -0.118  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.223  -0.078  -1.113  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.964  -0.628  -1.272  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.207  -0.374  -0.524  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.895  -0.149   0.816  1.00  0.00           O  
HETATM   18  C17 UNL     1      -3.114  -1.597  -0.521  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.370  -2.692   0.246  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.194  -2.957  -0.414  1.00  0.00           O  
HETATM   21  N1  UNL     1      -4.330  -1.378   0.232  1.00  0.00           N  
HETATM   22  C19 UNL     1      -5.564  -1.731  -0.331  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.629  -2.239  -1.488  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.864  -1.543   0.372  1.00  0.00           C  
HETATM   25  C21 UNL     1      -8.024  -2.080  -0.395  1.00  0.00           C  
HETATM   26  C22 UNL     1      -9.286  -1.852   0.360  1.00  0.00           C  
HETATM   27  C23 UNL     1      -9.696  -0.514   0.769  1.00  0.00           C  
HETATM   28  C24 UNL     1      -9.971   0.543  -0.210  1.00  0.00           C  
HETATM   29  C25 UNL     1      -8.828   0.992  -1.026  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.261   2.144  -1.973  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.222   1.083   3.487  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.780  -0.034   2.214  1.00  0.00           H  
HETATM   33  H3  UNL     1       9.757   0.104   3.756  1.00  0.00           H  
HETATM   34  H4  UNL     1       9.730   2.676   2.926  1.00  0.00           H  
HETATM   35  H5  UNL     1      10.989   1.494   2.487  1.00  0.00           H  
HETATM   36  H6  UNL     1       9.804   0.954   0.368  1.00  0.00           H  
HETATM   37  H7  UNL     1      10.167   2.691   0.482  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.947   3.195   1.346  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.458   1.488   1.418  1.00  0.00           H  
HETATM   40  H10 UNL     1       8.074   3.178  -1.084  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.494   2.635  -0.512  1.00  0.00           H  
HETATM   42  H12 UNL     1       8.764   0.835  -1.574  1.00  0.00           H  
HETATM   43  H13 UNL     1       7.300   1.373  -2.403  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.392  -0.386   0.165  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.174  -0.986  -1.482  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.172   0.447  -1.761  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.423   1.021  -0.090  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.141  -1.354   0.782  1.00  0.00           H  
HETATM   49  H19 UNL     1       4.952  -1.909  -0.956  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.740  -1.732   0.077  1.00  0.00           H  
HETATM   51  H21 UNL     1       3.049  -0.569  -1.246  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.527   1.245   0.321  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.429   0.139   1.684  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.539   1.547   1.630  1.00  0.00           H  
HETATM   55  H25 UNL     1       1.142  -0.239   1.566  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.960   1.846  -0.719  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.382   1.372   0.298  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.978  -0.448  -1.838  1.00  0.00           H  
HETATM   59  H29 UNL     1      -1.069  -1.384  -2.080  1.00  0.00           H  
HETATM   60  H30 UNL     1      -2.728   0.522  -0.915  1.00  0.00           H  
HETATM   61  H31 UNL     1      -2.469   0.554   1.215  1.00  0.00           H  
HETATM   62  H32 UNL     1      -3.336  -1.894  -1.542  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.977  -3.629   0.273  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.265  -2.368   1.297  1.00  0.00           H  
HETATM   65  H35 UNL     1      -0.643  -3.640   0.015  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.289  -0.954   1.201  1.00  0.00           H  
HETATM   67  H37 UNL     1      -6.814  -2.118   1.334  1.00  0.00           H  
HETATM   68  H38 UNL     1      -7.005  -0.499   0.633  1.00  0.00           H  
HETATM   69  H39 UNL     1      -7.898  -3.242  -0.343  1.00  0.00           H  
HETATM   70  H40 UNL     1      -8.082  -1.826  -1.440  1.00  0.00           H  
HETATM   71  H41 UNL     1     -10.113  -2.318  -0.264  1.00  0.00           H  
HETATM   72  H42 UNL     1      -9.290  -2.550   1.273  1.00  0.00           H  
HETATM   73  H43 UNL     1      -9.047  -0.114   1.629  1.00  0.00           H  
HETATM   74  H44 UNL     1     -10.694  -0.662   1.341  1.00  0.00           H  
HETATM   75  H45 UNL     1     -10.422   1.469   0.291  1.00  0.00           H  
HETATM   76  H46 UNL     1     -10.828   0.232  -0.914  1.00  0.00           H  
HETATM   77  H47 UNL     1      -8.003   1.434  -0.437  1.00  0.00           H  
HETATM   78  H48 UNL     1      -8.424   0.240  -1.679  1.00  0.00           H  
HETATM   79  H49 UNL     1      -9.914   1.712  -2.761  1.00  0.00           H  
HETATM   80  H50 UNL     1      -9.756   2.940  -1.382  1.00  0.00           H  
HETATM   81  H51 UNL     1      -8.312   2.556  -2.369  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   18   60
CONECT   17   61
CONECT   18   19   21   62
CONECT   19   20   63   64
CONECT   20   65
CONECT   21   22   66
CONECT   22   23   23   24
CONECT   24   25   67   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   73   74
CONECT   28   29   75   76
CONECT   29   30   77   78
CONECT   30   79   80   81
END

HMDB0249519
     RDKit          3D
N-Octanoylsphingosine
 81 80  0  0  0  0  0  0  0  0999 V2000
    9.1170    0.6528    3.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9275    1.7490    2.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5413    1.8718    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0716    2.2094    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    2.3482   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7068    1.1184   -1.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257   -0.1002   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5093    0.1350   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199   -1.0715   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -0.8239   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.3336    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    0.6414    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624    0.9439   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -0.0780   -1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.6284   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -0.3737   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -0.1491    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -1.5975   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -2.6925    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.9570   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -1.3783    0.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5642   -1.7314   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293   -2.2390   -1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636   -1.5428    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0241   -2.0805   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2859   -1.8519    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958   -0.5143    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9711    0.5435   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8276    0.9916   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2614    2.1444   -1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    1.0826    3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7801   -0.0341    2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573    0.1037    3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    2.6764    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.4939    2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038    0.9538    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1667    2.6910    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    3.1953    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585    1.4877    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    3.1782   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    2.6354   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639    0.8351   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    1.3728   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924   -0.3862    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1737   -0.9861   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    0.4470   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    1.0207   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411   -1.3545    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.9092   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -1.7319    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -0.5688   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    1.2446    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    0.1391    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.5471    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.2387    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.8460   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.3718    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.4481   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.3841   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    0.5224   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    0.5543    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.8937   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -3.6293    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646   -2.3682    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -3.6399    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.9538    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8136   -2.1183    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0050   -0.4985    0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8981   -3.2422   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0819   -1.8257   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1126   -2.3175   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2899   -2.5501    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0475   -0.1145    1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6941   -0.6618    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4225    1.4686    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276    0.2324   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    1.4345   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4242    0.2399   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9144    1.7121   -2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7556    2.9397   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    2.5563   -2.3692 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  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  1  0
 22 23  2  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
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1,3-Dihydroxyoctadec-4-en-2-yl)octanimidate	HMDB

Chemical Formula

C₂₆H₅₁NO₃

Average Molecular Weight

425.698

Monoisotopic Molecular Weight

425.386894506

IUPAC Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)octanamide

Traditional Name

N-(1,3-dihydroxyoctadec-4-en-2-yl)octanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCC

InChI Identifier

InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)

InChI Key

APDLCSPGWPLYEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Ceramides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	7.4	ALOGPS
logP	7.31	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.68	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	128.97 m³·mol⁻¹	ChemAxon
Polarizability	55.36 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]+	211.538	30932474
DeepCCS	[M-H]-	208.988	30932474
DeepCCS	[M-2H]-	242.19	30932474
DeepCCS	[M+Na]+	217.881	30932474
AllCCS	[M+H]+	222.6	32859911
AllCCS	[M+H-H2O]+	220.8	32859911
AllCCS	[M+NH4]+	224.2	32859911
AllCCS	[M+Na]+	224.6	32859911
AllCCS	[M-H]-	211.9	32859911
AllCCS	[M+Na-2H]-	214.5	32859911
AllCCS	[M+HCOO]-	217.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	24.2418 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3713.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	407.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	261.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	704.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1075.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	839.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	156.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2399.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	763.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2135.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	781.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	552.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	467.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	410.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Octanoylsphingosine	CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCC	3306.9	Standard polar	33892256
N-Octanoylsphingosine	CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCC	3096.8	Standard non polar	33892256
N-Octanoylsphingosine	CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCC	3308.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Octanoylsphingosine,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCC)[Si](C)(C)C	3298.3	Semi standard non polar	33892256
N-Octanoylsphingosine,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCC)[Si](C)(C)C	3204.2	Standard non polar	33892256
N-Octanoylsphingosine,3TMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCC)[Si](C)(C)C	3213.3	Standard polar	33892256
N-Octanoylsphingosine,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCC)[Si](C)(C)C(C)(C)C	4011.0	Semi standard non polar	33892256
N-Octanoylsphingosine,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCC)[Si](C)(C)C(C)(C)C	3672.0	Standard non polar	33892256
N-Octanoylsphingosine,3TBDMS,isomer #1	CCCCCCCCCCCCCC=CC(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N(C(=O)CCCCCCC)[Si](C)(C)C(C)(C)C	3438.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7r-5789200000-e69fd57887f3123e4b27	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octanoylsphingosine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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-Octanoylsphingosine 10V, Positive-QTOF	splash10-004i-0000900000-6de98ead8a4f6109b9c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octanoylsphingosine 20V, Positive-QTOF	splash10-01t9-0050900000-0a8db4a22ae71d85eb41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octanoylsphingosine 40V, Positive-QTOF	splash10-08gi-0091400000-97f917dafa234998bfa8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octanoylsphingosine 10V, Positive-QTOF	splash10-001i-0000900000-b49b1d7b403a251a52df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octanoylsphingosine 20V, Positive-QTOF	splash10-001i-0000900000-b49b1d7b403a251a52df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octanoylsphingosine 40V, Positive-QTOF	splash10-03di-0001900000-de009cc48d0b768f6f46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octanoylsphingosine 10V, Negative-QTOF	splash10-00di-0000900000-97d0485ee7796ef849f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octanoylsphingosine 20V, Negative-QTOF	splash10-00di-0010900000-4e6db20fe125de765ae5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octanoylsphingosine 40V, Negative-QTOF	splash10-006x-0449900000-4932f3e6303393f1c5bb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

2413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2508

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-Octanoylsphingosine (HMDB0249519)

MOL for HMDB0249519 (N-Octanoylsphingosine)

3D MOL for HMDB0249519 (N-Octanoylsphingosine)

3D SDF for HMDB0249519 (N-Octanoylsphingosine)

3D-SDF for HMDB0249519 (N-Octanoylsphingosine)

PDB for HMDB0249519 (N-Octanoylsphingosine)

3D PDB for HMDB0249519 (N-Octanoylsphingosine)

SMILES for HMDB0249519 (N-Octanoylsphingosine)

INCHI for HMDB0249519 (N-Octanoylsphingosine)

Structure for HMDB0249519 (N-Octanoylsphingosine)

3D Structure for HMDB0249519 (N-Octanoylsphingosine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra