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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:33:27 UTC

Update Date

2021-09-26 23:09:31 UTC

HMDB ID

HMDB0255029

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(Tricosanoyl)-4E,14Z-sphingadienine

Description

N-(Tricosanoyl)-4E,14Z-sphingadienine 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 very few articles have been published on N-(Tricosanoyl)-4E,14Z-sphingadienine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(tricosanoyl)-4e,14z-sphingadienine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(Tricosanoyl)-4E,14Z-sphingadienine 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


  Mrv1652309112116332D          

 45 44  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9999    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7144    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 26 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END

HMDB0255029
     RDKit          3D
N-(Tricosanoyl)-4E,14Z-sphingadienine
124123  0  0  0  0  0  0  0  0999 V2000
   11.4200    2.1148    5.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5885    0.9192    4.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280    1.2880    2.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8118    0.0037    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -0.1744    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -1.4401    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610   -1.3932   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564   -0.8868   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8192   -1.5080   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -1.3752   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5762    0.0688   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8683    0.7066   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.0205   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885   -0.0950   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.3833   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    1.0602   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.1159   -1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.2454   -3.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -0.9220   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.4561   -4.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.3141   -2.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.1225   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    0.9825   -4.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.3687   -2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.4482   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.8587   -3.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    2.3095   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    2.0441   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    0.7131   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.2004   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    0.3347    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    0.6659    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -0.3215    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -1.1204    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074   -2.0251    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298   -1.1759    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5564   -2.0312    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7745   -1.1136    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5861   -0.2881    2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5338    0.7534    3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9321    0.4563    3.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7345    0.0045    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1936   -0.1537    2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9785   -0.6062    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8770    0.4143    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    2.4676    5.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    2.9315    4.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949    1.8163    6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.2140    4.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815    0.3136    4.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6557    1.7099    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4490    1.9619    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0714   -0.7646    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    0.6215    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3886   -2.2558    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0800   -1.8139    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175   -0.7828   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4728   -2.4567   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107   -0.9786   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0551    0.2438   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -2.6195   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464   -1.1337   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929   -1.9610   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2971   -1.8087    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0619    0.1743    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611    0.6301   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5478    0.6828   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065    1.7680   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -1.0726   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    0.4713   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.5815   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.2401   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.6515   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    1.9917   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    0.9194   -4.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -1.6718   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.5192   -4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -2.4440   -4.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.9969   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.5044   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -1.4084   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -0.1689   -3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.4374   -4.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    2.4068   -3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    2.3040   -3.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    2.0622   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    3.4453   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.6057   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    2.6309   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.8970   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.1271   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.2502   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -1.2150   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    1.1970    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -0.4568    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.0986    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    1.6123    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -1.0150    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3899    0.2138    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -1.8753    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -0.5131   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733   -2.6089   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044   -2.6979    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446   -0.7116    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5019   -0.4057    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4398   -2.6707    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7628   -2.6944    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9159   -0.5446    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6147   -1.8630    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5587    0.2095    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4236   -1.0196    3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5050    1.5832    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1434    1.2910    4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0107   -0.3306    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4564    1.3850    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5141   -0.9892    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7223    0.7057    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5396    0.8182    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2268   -0.9459    3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0471   -0.7087    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5727   -1.5756    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8348    0.3953   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0429    0.2189   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7252    1.4175    0.8959 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  3
  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
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 18 21  1  0
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 22 23  2  0
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 34100  1  0
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 40112  1  0
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 45122  1  0
 45123  1  0
 45124  1  0
M  END


  Mrv1652309112116332D          

 45 44  0  0  0  0            999 V2000
   14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539    9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684    8.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1420    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8565    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5710    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2854    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9999    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7144    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973    7.7487    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 26 29  1  0  0  0  0
 30 29  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255029

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCC=CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h8,10,34,36,39-40,43-44H,3-7,9,11-33,35,37-38H2,1-2H3,(H,42,45)

> <INCHI_KEY>
ZMECGTOWDUDJOX-UHFFFAOYSA-N

> <FORMULA>
C41H79NO3

> <MOLECULAR_WEIGHT>
634.087

> <EXACT_MASS>
633.605995408

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.42648484606494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1,3-dihydroxyoctadeca-4,14-dien-2-yl)tricosanamide

> <ALOGPS_LOGP>
10.38

> <JCHEM_LOGP>
13.615414142000002

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.235174526465968

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61974905944669

> <JCHEM_PKA_STRONGEST_BASIC>
-1.048934790806955

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
199.0993

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,3-dihydroxyoctadeca-4,14-dien-2-yl)tricosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255029
     RDKit          3D
N-(Tricosanoyl)-4E,14Z-sphingadienine
124123  0  0  0  0  0  0  0  0999 V2000
   11.4200    2.1148    5.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5885    0.9192    4.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280    1.2880    2.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8118    0.0037    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -0.1744    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -1.4401    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610   -1.3932   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564   -0.8868   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8192   -1.5080   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -1.3752   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5762    0.0688   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8683    0.7066   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.0205   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885   -0.0950   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.3833   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    1.0602   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.1159   -1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.2454   -3.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -0.9220   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.4561   -4.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.3141   -2.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.1225   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    0.9825   -4.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.3687   -2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.4482   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.8587   -3.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    2.3095   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    2.0441   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    0.7131   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.2004   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    0.3347    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    0.6659    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -0.3215    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -1.1204    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074   -2.0251    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298   -1.1759    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5564   -2.0312    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7745   -1.1136    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5861   -0.2881    2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5338    0.7534    3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9321    0.4563    3.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7345    0.0045    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1936   -0.1537    2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9785   -0.6062    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8770    0.4143    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    2.4676    5.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    2.9315    4.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949    1.8163    6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.2140    4.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815    0.3136    4.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6557    1.7099    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4490    1.9619    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0714   -0.7646    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    0.6215    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3886   -2.2558    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0800   -1.8139    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175   -0.7828   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4728   -2.4567   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107   -0.9786   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0551    0.2438   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -2.6195   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464   -1.1337   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929   -1.9610   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2971   -1.8087    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0619    0.1743    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611    0.6301   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5478    0.6828   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065    1.7680   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -1.0726   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    0.4713   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.5815   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.2401   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.6515   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    1.9917   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    0.9194   -4.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -1.6718   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.5192   -4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -2.4440   -4.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.9969   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.5044   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -1.4084   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -0.1689   -3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.4374   -4.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    2.4068   -3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    2.3040   -3.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    2.0622   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    3.4453   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.6057   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    2.6309   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.8970   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.1271   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.2502   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -1.2150   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    1.1970    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -0.4568    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.0986    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    1.6123    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -1.0150    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3899    0.2138    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -1.8753    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -0.5131   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733   -2.6089   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044   -2.6979    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446   -0.7116    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5019   -0.4057    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4398   -2.6707    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7628   -2.6944    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9159   -0.5446    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6147   -1.8630    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5587    0.2095    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4236   -1.0196    3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5050    1.5832    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1434    1.2910    4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0107   -0.3306    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4564    1.3850    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5141   -0.9892    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7223    0.7057    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5396    0.8182    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2268   -0.9459    3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0471   -0.7087    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5727   -1.5756    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8348    0.3953   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0429    0.2189   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7252    1.4175    0.8959 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  3
  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
 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
 40 41  1  0
 41 42  1  0
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 44 45  1  0
  1 46  1  0
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 45123  1  0
 45124  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      26.386  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.054  16.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.387  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.721  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.055  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.388  16.774   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.722  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.056  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.389  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.723  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.057  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.390  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.724  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.058  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.392  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.725  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.059  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      50.393  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      51.726  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.060  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      54.394  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      55.727  16.774   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      55.727  18.314   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      57.061  16.004   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      58.395  16.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      58.395  18.314   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      59.728  19.084   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      59.728  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      61.062  16.774   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      62.396  16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      63.729  16.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      65.063  16.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      66.397  16.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      67.730  16.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      69.064  16.774   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      70.398  16.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      71.731  16.774   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      73.065  16.004   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      74.399  16.774   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      75.732  16.004   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      77.066  16.774   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      78.400  16.004   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      79.733  16.774   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      59.728  14.464   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   45                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   29                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0255029
HETATM    1  C1  UNL     1      11.420   2.115   5.066  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.588   0.919   4.150  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.628   1.288   2.689  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.812   0.004   1.931  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.870  -0.174   1.149  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.041  -1.440   0.411  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.161  -1.393  -1.040  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.156  -0.887  -1.964  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.819  -1.508  -2.065  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.934  -1.375  -0.890  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.576   0.069  -0.574  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.868   0.707  -1.735  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.619  -0.021  -2.112  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.588  -0.095  -1.047  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.354   0.383  -1.144  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.810   1.060  -2.317  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.956   2.116  -1.873  1.00  0.00           O  
HETATM   18  C17 UNL     1       4.033   0.245  -3.284  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.795  -0.922  -3.888  1.00  0.00           C  
HETATM   20  O2  UNL     1       3.908  -1.456  -4.859  1.00  0.00           O  
HETATM   21  N1  UNL     1       2.814  -0.314  -2.732  1.00  0.00           N  
HETATM   22  C19 UNL     1       1.581   0.122  -3.283  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.627   0.982  -4.198  1.00  0.00           O  
HETATM   24  C20 UNL     1       0.245  -0.369  -2.862  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.811   0.448  -3.553  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.922   1.859  -3.209  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.367   2.309  -1.873  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.766   2.044  -1.487  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.333   0.713  -1.357  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.802  -0.200  -0.283  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.025   0.335   1.086  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.374   0.666   1.528  1.00  0.00           C  
HETATM   33  C29 UNL     1      -5.452  -0.322   1.663  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.892  -1.120   0.505  1.00  0.00           C  
HETATM   35  C31 UNL     1      -7.107  -2.025   0.792  1.00  0.00           C  
HETATM   36  C32 UNL     1      -8.330  -1.176   1.144  1.00  0.00           C  
HETATM   37  C33 UNL     1      -9.556  -2.031   1.359  1.00  0.00           C  
HETATM   38  C34 UNL     1     -10.774  -1.114   1.601  1.00  0.00           C  
HETATM   39  C35 UNL     1     -10.586  -0.288   2.801  1.00  0.00           C  
HETATM   40  C36 UNL     1     -11.534   0.753   3.185  1.00  0.00           C  
HETATM   41  C37 UNL     1     -12.932   0.456   3.432  1.00  0.00           C  
HETATM   42  C38 UNL     1     -13.735   0.005   2.260  1.00  0.00           C  
HETATM   43  C39 UNL     1     -15.194  -0.154   2.758  1.00  0.00           C  
HETATM   44  C40 UNL     1     -15.978  -0.606   1.541  1.00  0.00           C  
HETATM   45  C41 UNL     1     -15.877   0.414   0.443  1.00  0.00           C  
HETATM   46  H1  UNL     1      10.395   2.468   5.130  1.00  0.00           H  
HETATM   47  H2  UNL     1      12.065   2.932   4.683  1.00  0.00           H  
HETATM   48  H3  UNL     1      11.795   1.816   6.081  1.00  0.00           H  
HETATM   49  H4  UNL     1      10.726   0.214   4.287  1.00  0.00           H  
HETATM   50  H5  UNL     1      12.481   0.314   4.380  1.00  0.00           H  
HETATM   51  H6  UNL     1      10.656   1.710   2.353  1.00  0.00           H  
HETATM   52  H7  UNL     1      12.449   1.962   2.445  1.00  0.00           H  
HETATM   53  H8  UNL     1      11.071  -0.765   2.041  1.00  0.00           H  
HETATM   54  H9  UNL     1      13.631   0.621   1.039  1.00  0.00           H  
HETATM   55  H10 UNL     1      12.389  -2.256   0.825  1.00  0.00           H  
HETATM   56  H11 UNL     1      14.080  -1.814   0.783  1.00  0.00           H  
HETATM   57  H12 UNL     1      14.117  -0.783  -1.257  1.00  0.00           H  
HETATM   58  H13 UNL     1      13.473  -2.457  -1.357  1.00  0.00           H  
HETATM   59  H14 UNL     1      12.611  -0.979  -3.017  1.00  0.00           H  
HETATM   60  H15 UNL     1      12.055   0.244  -1.821  1.00  0.00           H  
HETATM   61  H16 UNL     1      10.906  -2.619  -2.298  1.00  0.00           H  
HETATM   62  H17 UNL     1      10.246  -1.134  -2.975  1.00  0.00           H  
HETATM   63  H18 UNL     1       8.993  -1.961  -1.125  1.00  0.00           H  
HETATM   64  H19 UNL     1      10.297  -1.809   0.044  1.00  0.00           H  
HETATM   65  H20 UNL     1       9.062   0.174   0.387  1.00  0.00           H  
HETATM   66  H21 UNL     1      10.561   0.630  -0.501  1.00  0.00           H  
HETATM   67  H22 UNL     1       9.548   0.683  -2.613  1.00  0.00           H  
HETATM   68  H23 UNL     1       8.606   1.768  -1.479  1.00  0.00           H  
HETATM   69  H24 UNL     1       7.794  -1.073  -2.454  1.00  0.00           H  
HETATM   70  H25 UNL     1       7.138   0.471  -3.008  1.00  0.00           H  
HETATM   71  H26 UNL     1       6.844  -0.581  -0.080  1.00  0.00           H  
HETATM   72  H27 UNL     1       4.715   0.240  -0.242  1.00  0.00           H  
HETATM   73  H28 UNL     1       5.612   1.652  -2.867  1.00  0.00           H  
HETATM   74  H29 UNL     1       3.725   1.992  -0.914  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.741   0.919  -4.137  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.073  -1.672  -3.147  1.00  0.00           H  
HETATM   77  H32 UNL     1       5.631  -0.519  -4.499  1.00  0.00           H  
HETATM   78  H33 UNL     1       4.011  -2.444  -4.775  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.876  -0.997  -1.975  1.00  0.00           H  
HETATM   80  H35 UNL     1       0.148  -0.504  -1.798  1.00  0.00           H  
HETATM   81  H36 UNL     1       0.153  -1.408  -3.305  1.00  0.00           H  
HETATM   82  H37 UNL     1      -1.714  -0.169  -3.604  1.00  0.00           H  
HETATM   83  H38 UNL     1      -0.455   0.437  -4.652  1.00  0.00           H  
HETATM   84  H39 UNL     1       0.016   2.407  -3.532  1.00  0.00           H  
HETATM   85  H40 UNL     1      -1.686   2.304  -3.944  1.00  0.00           H  
HETATM   86  H41 UNL     1      -0.629   2.062  -1.054  1.00  0.00           H  
HETATM   87  H42 UNL     1      -1.282   3.445  -1.908  1.00  0.00           H  
HETATM   88  H43 UNL     1      -3.407   2.606  -2.243  1.00  0.00           H  
HETATM   89  H44 UNL     1      -2.990   2.631  -0.528  1.00  0.00           H  
HETATM   90  H45 UNL     1      -4.427   0.897  -1.004  1.00  0.00           H  
HETATM   91  H46 UNL     1      -3.525   0.127  -2.279  1.00  0.00           H  
HETATM   92  H47 UNL     1      -1.656  -0.250  -0.374  1.00  0.00           H  
HETATM   93  H48 UNL     1      -3.109  -1.215  -0.456  1.00  0.00           H  
HETATM   94  H49 UNL     1      -2.334   1.197   1.269  1.00  0.00           H  
HETATM   95  H50 UNL     1      -2.622  -0.457   1.792  1.00  0.00           H  
HETATM   96  H51 UNL     1      -4.238   1.099   2.595  1.00  0.00           H  
HETATM   97  H52 UNL     1      -4.772   1.612   1.011  1.00  0.00           H  
HETATM   98  H53 UNL     1      -5.242  -1.015   2.554  1.00  0.00           H  
HETATM   99  H54 UNL     1      -6.390   0.214   2.049  1.00  0.00           H  
HETATM  100  H55 UNL     1      -5.130  -1.875   0.140  1.00  0.00           H  
HETATM  101  H56 UNL     1      -6.154  -0.513  -0.393  1.00  0.00           H  
HETATM  102  H57 UNL     1      -7.373  -2.609  -0.096  1.00  0.00           H  
HETATM  103  H58 UNL     1      -6.804  -2.698   1.598  1.00  0.00           H  
HETATM  104  H59 UNL     1      -8.045  -0.712   2.129  1.00  0.00           H  
HETATM  105  H60 UNL     1      -8.502  -0.406   0.398  1.00  0.00           H  
HETATM  106  H61 UNL     1      -9.440  -2.671   2.259  1.00  0.00           H  
HETATM  107  H62 UNL     1      -9.763  -2.694   0.519  1.00  0.00           H  
HETATM  108  H63 UNL     1     -10.916  -0.545   0.676  1.00  0.00           H  
HETATM  109  H64 UNL     1     -11.615  -1.863   1.724  1.00  0.00           H  
HETATM  110  H65 UNL     1      -9.559   0.209   2.771  1.00  0.00           H  
HETATM  111  H66 UNL     1     -10.424  -1.020   3.677  1.00  0.00           H  
HETATM  112  H67 UNL     1     -11.505   1.583   2.392  1.00  0.00           H  
HETATM  113  H68 UNL     1     -11.143   1.291   4.146  1.00  0.00           H  
HETATM  114  H69 UNL     1     -13.011  -0.331   4.265  1.00  0.00           H  
HETATM  115  H70 UNL     1     -13.456   1.385   3.832  1.00  0.00           H  
HETATM  116  H71 UNL     1     -13.514  -0.989   1.858  1.00  0.00           H  
HETATM  117  H72 UNL     1     -13.722   0.706   1.418  1.00  0.00           H  
HETATM  118  H73 UNL     1     -15.540   0.818   3.139  1.00  0.00           H  
HETATM  119  H74 UNL     1     -15.227  -0.946   3.529  1.00  0.00           H  
HETATM  120  H75 UNL     1     -17.047  -0.709   1.891  1.00  0.00           H  
HETATM  121  H76 UNL     1     -15.573  -1.576   1.231  1.00  0.00           H  
HETATM  122  H77 UNL     1     -16.835   0.395  -0.130  1.00  0.00           H  
HETATM  123  H78 UNL     1     -15.043   0.219  -0.258  1.00  0.00           H  
HETATM  124  H79 UNL     1     -15.725   1.418   0.896  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5    5   53
CONECT    5    6   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   15   71
CONECT   15   16   72
CONECT   16   17   18   73
CONECT   17   74
CONECT   18   19   21   75
CONECT   19   20   76   77
CONECT   20   78
CONECT   21   22   79
CONECT   22   23   23   24
CONECT   24   25   80   81
CONECT   25   26   82   83
CONECT   26   27   84   85
CONECT   27   28   86   87
CONECT   28   29   88   89
CONECT   29   30   90   91
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45  122  123  124
END

HMDB0255029
     RDKit          3D
N-(Tricosanoyl)-4E,14Z-sphingadienine
124123  0  0  0  0  0  0  0  0999 V2000
   11.4200    2.1148    5.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5885    0.9192    4.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280    1.2880    2.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8118    0.0037    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8699   -0.1744    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -1.4401    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610   -1.3932   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564   -0.8868   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8192   -1.5080   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9339   -1.3752   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5762    0.0688   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8683    0.7066   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -0.0205   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5885   -0.0950   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.3833   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095    1.0602   -2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    2.1159   -1.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    0.2454   -3.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -0.9220   -3.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.4561   -4.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137   -0.3141   -2.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.1225   -3.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    0.9825   -4.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -0.3687   -2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114    0.4482   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.8587   -3.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    2.3095   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7665    2.0441   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329    0.7131   -1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.2004   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    0.3347    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    0.6659    1.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519   -0.3215    1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -1.1204    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1074   -2.0251    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3298   -1.1759    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5564   -2.0312    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7745   -1.1136    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5861   -0.2881    2.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5338    0.7534    3.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9321    0.4563    3.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7345    0.0045    2.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1936   -0.1537    2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9785   -0.6062    1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8770    0.4143    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3947    2.4676    5.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    2.9315    4.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7949    1.8163    6.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.2140    4.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815    0.3136    4.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6557    1.7099    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4490    1.9619    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0714   -0.7646    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6315    0.6215    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3886   -2.2558    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0800   -1.8139    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1175   -0.7828   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4728   -2.4567   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6107   -0.9786   -3.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0551    0.2438   -1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9063   -2.6195   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464   -1.1337   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929   -1.9610   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2971   -1.8087    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0619    0.1743    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611    0.6301   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5478    0.6828   -2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6065    1.7680   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -1.0726   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    0.4713   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437   -0.5815   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7154    0.2401   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6119    1.6515   -2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252    1.9917   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    0.9194   -4.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -1.6718   -3.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6307   -0.5192   -4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -2.4440   -4.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.9969   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -0.5044   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -1.4084   -3.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -0.1689   -3.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    0.4374   -4.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    2.4068   -3.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    2.3040   -3.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    2.0622   -1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    3.4453   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070    2.6057   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    2.6309   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    0.8970   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5248    0.1271   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -0.2502   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -1.2150   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336    1.1970    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -0.4568    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.0986    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    1.6123    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2425   -1.0150    2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3899    0.2138    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300   -1.8753    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1536   -0.5131   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733   -2.6089   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044   -2.6979    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0446   -0.7116    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5019   -0.4057    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4398   -2.6707    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7628   -2.6944    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9159   -0.5446    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6147   -1.8630    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5587    0.2095    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4236   -1.0196    3.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5050    1.5832    2.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1434    1.2910    4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0107   -0.3306    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4564    1.3850    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5141   -0.9892    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7223    0.7057    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5396    0.8182    3.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2268   -0.9459    3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0471   -0.7087    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5727   -1.5756    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8348    0.3953   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0429    0.2189   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7252    1.4175    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₇₉NO₃

Average Molecular Weight

634.087

Monoisotopic Molecular Weight

633.605995408

IUPAC Name

N-(1,3-dihydroxyoctadeca-4,14-dien-2-yl)tricosanamide

Traditional Name

N-(1,3-dihydroxyoctadeca-4,14-dien-2-yl)tricosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCC=CCCC

InChI Identifier

InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h8,10,34,36,39-40,43-44H,3-7,9,11-33,35,37-38H2,1-2H3,(H,42,45)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.38	ALOGPS
logP	13.62	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	13.62	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	36	ChemAxon
Refractivity	199.1 m³·mol⁻¹	ChemAxon
Polarizability	86.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	261.214	30932474
DeepCCS	[M-H]-	258.679	30932474
DeepCCS	[M-2H]-	293.146	30932474
DeepCCS	[M+Na]+	268.375	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(Tricosanoyl)-4E,14Z-sphingadienine	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCC=CCCC	3748.3	Standard polar	33892256
N-(Tricosanoyl)-4E,14Z-sphingadienine	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCC=CCCC	4056.2	Standard non polar	33892256
N-(Tricosanoyl)-4E,14Z-sphingadienine	CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCC=CCCC	4860.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(Tricosanoyl)-4E,14Z-sphingadienine,3TMS,isomer #1	CCCC=CCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4781.9	Semi standard non polar	33892256
N-(Tricosanoyl)-4E,14Z-sphingadienine,3TMS,isomer #1	CCCC=CCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4437.7	Standard non polar	33892256
N-(Tricosanoyl)-4E,14Z-sphingadienine,3TMS,isomer #1	CCCC=CCCCCCCCCC=CC(O[Si](C)(C)C)C(CO[Si](C)(C)C)N(C(=O)CCCCCCCCCCCCCCCCCCCCCC)[Si](C)(C)C	4430.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Tricosanoyl)-4E,14Z-sphingadienine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75963954

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-(Tricosanoyl)-4E,14Z-sphingadienine (HMDB0255029)

MOL for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

3D MOL for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

3D SDF for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

3D-SDF for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

PDB for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

3D PDB for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

SMILES for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

INCHI for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

Structure for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

3D Structure for HMDB0255029 (N-(Tricosanoyl)-4E,14Z-sphingadienine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra