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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:40:30 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040132

Secondary Accession Numbers

HMDB40132

Metabolite Identification

Common Name

N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol

Description

N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol, also known as N-[(8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanimidate, 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-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol.

Structure

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


  Mrv0541 09121201402D          

 40 39  0  0  0  0            999 V2000
    4.0470    1.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    0.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2863   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -0.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    0.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  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
 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  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 38  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0040132
     RDKit          3D
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol
107106  0  0  0  0  0  0  0  0999 V2000
   12.3481    1.3993    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8296    1.3296    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409    0.9831    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9227    2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    0.1114    2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    0.1654    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   -0.0056   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308   -0.1604   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.3738   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717   -2.1880   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041   -2.9935   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -3.7773    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -3.2475    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -2.3198   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -1.9715    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.3763    1.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.0342   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -1.3356   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    0.2099    0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    1.1465   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    2.5279   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.5310   -0.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.1699   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4823    1.2611   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4731    2.1644   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289    0.0184   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7584    0.4918   -1.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7585   -0.5788   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7427   -1.6015   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9241   -1.2864    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 40107  1  0
M  END


  Mrv0541 09121201402D          

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040132

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+

> <INCHI_KEY>
ZVEQCJWYRWKARO-YUEFSBGFSA-N

> <FORMULA>
C35H67NO4

> <MOLECULAR_WEIGHT>
565.9108

> <EXACT_MASS>
565.507009637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.33080404573226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
9.875728838

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.815402977487224

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.792677668300414

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794369914404533

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
172.6665

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040132
     RDKit          3D
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol
107106  0  0  0  0  0  0  0  0999 V2000
   12.3481    1.3993    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8296    1.3296    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409    0.9831    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9227    2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 16 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 40107  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0       7.554   3.528   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.554   2.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.292   1.254   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       9.067   1.254   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.018  -0.876   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.158  -2.015   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.420  -1.382   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.957  -0.876   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.219  -1.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.609  -0.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.872  -1.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.134  -0.876   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.397  -1.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.792  -0.876   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.055  -1.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.317  -1.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.027   2.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.889   1.254   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.502   2.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.239   1.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.026   2.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.413   1.254   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.551   2.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.816   1.254   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.078   2.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.466   1.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.603   2.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.868   1.254   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.881  -3.528   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.881  -2.015   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.744  -0.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.611  -1.757   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.216  -0.876   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.954  -1.757   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.571  -0.876   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.306  -1.757   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.306  -3.153   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.155   1.971   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.420   1.214   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.292  -0.220   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   17   40                                                  
CONECT    4    2    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9   36                                                       
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                                                            
CONECT   17    3   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                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   38                                                       
CONECT   29   30                                                            
CONECT   30    5   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36    8   35   37                                                  
CONECT   37   36                                                            
CONECT   38   28   39                                                       
CONECT   39   38                                                            
CONECT   40    3                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0040132
HETATM    1  C1  UNL     1      12.348   1.399   2.169  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.830   1.330   1.794  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.041   0.983   2.978  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.601   0.923   2.999  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.690   0.111   2.242  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.351   0.165   0.825  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.398  -0.006  -0.190  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.931  -0.160  -1.610  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.359  -1.374  -2.114  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.272  -2.188  -1.569  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.504  -2.994  -0.356  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.387  -3.777   0.157  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.162  -3.247   0.733  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.383  -2.320  -0.133  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.024  -1.971   0.514  1.00  0.00           C  
HETATM   16  O1  UNL     1       2.229  -1.376   1.723  1.00  0.00           O  
HETATM   17  C16 UNL     1       1.348  -1.034  -0.406  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.186  -1.336  -1.626  1.00  0.00           O  
HETATM   19  N1  UNL     1       0.874   0.210   0.059  1.00  0.00           N  
HETATM   20  C17 UNL     1       0.220   1.146  -0.844  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.770   2.528  -0.665  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.153   2.531  -0.927  1.00  0.00           O  
HETATM   23  C19 UNL     1      -1.293   1.170  -0.596  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.622   1.576   0.681  1.00  0.00           O  
HETATM   25  C20 UNL     1      -1.900   2.019  -1.647  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.924   1.597  -2.396  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.486   2.486  -3.430  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.924   2.769  -3.167  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.750   1.562  -3.136  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.482   1.261  -2.093  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.473   2.164  -0.921  1.00  0.00           C  
HETATM   32  C27 UNL     1      -7.329   0.018  -2.054  1.00  0.00           C  
HETATM   33  C28 UNL     1      -8.758   0.492  -1.893  1.00  0.00           C  
HETATM   34  C29 UNL     1      -9.758  -0.579  -1.809  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.743  -1.601  -0.770  1.00  0.00           C  
HETATM   36  C31 UNL     1      -9.924  -1.286   0.666  1.00  0.00           C  
HETATM   37  C32 UNL     1      -8.904  -0.436   1.281  1.00  0.00           C  
HETATM   38  C33 UNL     1      -8.996  -0.165   2.745  1.00  0.00           C  
HETATM   39  C34 UNL     1     -10.192   0.517   3.273  1.00  0.00           C  
HETATM   40  C35 UNL     1     -11.477  -0.245   3.119  1.00  0.00           C  
HETATM   41  H1  UNL     1      12.853   1.745   1.256  1.00  0.00           H  
HETATM   42  H2  UNL     1      12.660   0.396   2.507  1.00  0.00           H  
HETATM   43  H3  UNL     1      12.464   2.180   2.940  1.00  0.00           H  
HETATM   44  H4  UNL     1      10.816   0.445   1.103  1.00  0.00           H  
HETATM   45  H5  UNL     1      10.587   2.284   1.330  1.00  0.00           H  
HETATM   46  H6  UNL     1      10.477   0.015   3.469  1.00  0.00           H  
HETATM   47  H7  UNL     1      10.377   1.731   3.810  1.00  0.00           H  
HETATM   48  H8  UNL     1       8.211   2.033   2.957  1.00  0.00           H  
HETATM   49  H9  UNL     1       8.334   0.715   4.134  1.00  0.00           H  
HETATM   50  H10 UNL     1       7.879  -1.036   2.481  1.00  0.00           H  
HETATM   51  H11 UNL     1       6.643   0.154   2.808  1.00  0.00           H  
HETATM   52  H12 UNL     1       6.396  -0.389   0.579  1.00  0.00           H  
HETATM   53  H13 UNL     1       6.931   1.277   0.699  1.00  0.00           H  
HETATM   54  H14 UNL     1       9.006   0.973  -0.155  1.00  0.00           H  
HETATM   55  H15 UNL     1       9.136  -0.802   0.018  1.00  0.00           H  
HETATM   56  H16 UNL     1       7.328   0.780  -1.901  1.00  0.00           H  
HETATM   57  H17 UNL     1       8.882   0.055  -2.233  1.00  0.00           H  
HETATM   58  H18 UNL     1       8.275  -2.076  -2.358  1.00  0.00           H  
HETATM   59  H19 UNL     1       7.051  -1.189  -3.235  1.00  0.00           H  
HETATM   60  H20 UNL     1       5.322  -1.616  -1.635  1.00  0.00           H  
HETATM   61  H21 UNL     1       6.070  -2.992  -2.395  1.00  0.00           H  
HETATM   62  H22 UNL     1       7.038  -2.534   0.491  1.00  0.00           H  
HETATM   63  H23 UNL     1       7.260  -3.825  -0.742  1.00  0.00           H  
HETATM   64  H24 UNL     1       5.846  -4.461   0.980  1.00  0.00           H  
HETATM   65  H25 UNL     1       5.158  -4.600  -0.627  1.00  0.00           H  
HETATM   66  H26 UNL     1       4.309  -2.804   1.770  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.426  -4.095   0.983  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.198  -2.620  -1.150  1.00  0.00           H  
HETATM   69  H29 UNL     1       3.938  -1.329  -0.117  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.486  -2.957   0.604  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.682  -0.511   1.628  1.00  0.00           H  
HETATM   72  H32 UNL     1       0.981   0.482   1.050  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.315   0.835  -1.904  1.00  0.00           H  
HETATM   74  H34 UNL     1       0.677   2.808   0.427  1.00  0.00           H  
HETATM   75  H35 UNL     1       0.294   3.321  -1.233  1.00  0.00           H  
HETATM   76  H36 UNL     1       2.582   2.047  -0.163  1.00  0.00           H  
HETATM   77  H37 UNL     1      -1.704   0.130  -0.720  1.00  0.00           H  
HETATM   78  H38 UNL     1      -0.840   1.686   1.252  1.00  0.00           H  
HETATM   79  H39 UNL     1      -1.549   3.015  -1.856  1.00  0.00           H  
HETATM   80  H40 UNL     1      -3.304   0.607  -2.211  1.00  0.00           H  
HETATM   81  H41 UNL     1      -2.925   3.450  -3.463  1.00  0.00           H  
HETATM   82  H42 UNL     1      -3.391   2.053  -4.452  1.00  0.00           H  
HETATM   83  H43 UNL     1      -5.314   3.386  -4.038  1.00  0.00           H  
HETATM   84  H44 UNL     1      -5.050   3.445  -2.300  1.00  0.00           H  
HETATM   85  H45 UNL     1      -5.758   0.902  -3.994  1.00  0.00           H  
HETATM   86  H46 UNL     1      -6.895   1.592  -0.055  1.00  0.00           H  
HETATM   87  H47 UNL     1      -5.444   2.431  -0.595  1.00  0.00           H  
HETATM   88  H48 UNL     1      -7.141   3.040  -1.053  1.00  0.00           H  
HETATM   89  H49 UNL     1      -7.075  -0.609  -1.197  1.00  0.00           H  
HETATM   90  H50 UNL     1      -7.169  -0.503  -3.017  1.00  0.00           H  
HETATM   91  H51 UNL     1      -8.810   1.320  -1.202  1.00  0.00           H  
HETATM   92  H52 UNL     1      -8.995   1.022  -2.907  1.00  0.00           H  
HETATM   93  H53 UNL     1      -9.814  -1.113  -2.829  1.00  0.00           H  
HETATM   94  H54 UNL     1     -10.787  -0.056  -1.820  1.00  0.00           H  
HETATM   95  H55 UNL     1     -10.556  -2.384  -1.000  1.00  0.00           H  
HETATM   96  H56 UNL     1      -8.818  -2.263  -0.820  1.00  0.00           H  
HETATM   97  H57 UNL     1      -9.974  -2.286   1.201  1.00  0.00           H  
HETATM   98  H58 UNL     1     -10.953  -0.802   0.732  1.00  0.00           H  
HETATM   99  H59 UNL     1      -7.886  -0.818   1.008  1.00  0.00           H  
HETATM  100  H60 UNL     1      -8.959   0.590   0.808  1.00  0.00           H  
HETATM  101  H61 UNL     1      -8.893  -1.163   3.255  1.00  0.00           H  
HETATM  102  H62 UNL     1      -8.095   0.465   3.036  1.00  0.00           H  
HETATM  103  H63 UNL     1     -10.048   0.864   4.335  1.00  0.00           H  
HETATM  104  H64 UNL     1     -10.324   1.474   2.670  1.00  0.00           H  
HETATM  105  H65 UNL     1     -12.181   0.183   2.400  1.00  0.00           H  
HETATM  106  H66 UNL     1     -11.327  -1.325   2.933  1.00  0.00           H  
HETATM  107  H67 UNL     1     -12.030  -0.127   4.119  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   16   17   70
CONECT   16   71
CONECT   17   18   18   19
CONECT   19   20   72
CONECT   20   21   23   73
CONECT   21   22   74   75
CONECT   22   76
CONECT   23   24   25   77
CONECT   24   78
CONECT   25   26   26   79
CONECT   26   27   80
CONECT   27   28   81   82
CONECT   28   29   83   84
CONECT   29   30   30   85
CONECT   30   31   32
CONECT   31   86   87   88
CONECT   32   33   89   90
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40  105  106  107
END

HMDB0040132
     RDKit          3D
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol
107106  0  0  0  0  0  0  0  0999 V2000
   12.3481    1.3993    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8296    1.3296    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0409    0.9831    2.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9227    2.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    0.1114    2.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    0.1654    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984   -0.0056   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308   -0.1604   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.3738   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717   -2.1880   -1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(8E)-1,3-Dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanimidate	HMDB

Chemical Formula

C₃₅H₆₇NO₄

Average Molecular Weight

565.9108

Monoisotopic Molecular Weight

565.507009637

IUPAC Name

N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

Traditional Name

N-[(4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC

InChI Identifier

InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040132)
Membrane (HMDB: HMDB0040132)

Not Available

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
Water Solubility	0.00021 g/L	ALOGPS
logP	8.64	ALOGPS
logP	9.88	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	12.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	172.67 m³·mol⁻¹	ChemAxon
Polarizability	74.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.594	31661259
DarkChem	[M-H]-	241.388	31661259
DeepCCS	[M+H]+	250.617	30932474
DeepCCS	[M-H]-	248.259	30932474
DeepCCS	[M-2H]-	282.294	30932474
DeepCCS	[M+Na]+	258.203	30932474
AllCCS	[M+H]+	255.9	32859911
AllCCS	[M+H-H2O]+	255.2	32859911
AllCCS	[M+NH4]+	256.6	32859911
AllCCS	[M+Na]+	256.8	32859911
AllCCS	[M-H]-	241.1	32859911
AllCCS	[M+Na-2H]-	245.7	32859911
AllCCS	[M+HCOO]-	250.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol	CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	3642.8	Standard polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol	CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	3624.8	Standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol	CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)\C=C\CC\C=C(/C)CCCCCCCCC	4279.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4129.9	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TMS,isomer #2	CCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4197.9	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TMS,isomer #3	CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C	4192.7	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TMS,isomer #4	CCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C	4171.6	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4068.8	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C	4078.8	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C	4110.1	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TMS,isomer #4	CCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C	4088.6	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TMS,isomer #5	CCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C	4129.1	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TMS,isomer #6	CCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4159.8	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,3TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)NC(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C	4064.0	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,3TMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C	4105.3	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,3TMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4151.3	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,3TMS,isomer #4	CCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4158.7	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,4TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	4176.2	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,4TMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)N(C(CO[Si](C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C)[Si](C)(C)C	3974.1	Standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4458.2	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TBDMS,isomer #2	CCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4485.9	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TBDMS,isomer #3	CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	4512.7	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TBDMS,isomer #4	CCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C	4473.4	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TBDMS,isomer #1	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC	4660.4	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TBDMS,isomer #2	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)NC(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	4672.9	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TBDMS,isomer #3	CCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CO)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C	4614.5	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TBDMS,isomer #4	CCCCCCCCCCCCCCC(O)C(=O)NC(CO[Si](C)(C)C(C)(C)C)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C	4701.2	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TBDMS,isomer #5	CCCCCCCCCCCCCCC(O)C(=O)N(C(CO[Si](C)(C)C(C)(C)C)C(O)/C=C/CC/C=C(\C)CCCCCCCCC)[Si](C)(C)C(C)(C)C	4665.1	Semi standard non polar	33892256
N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,2TBDMS,isomer #6	CCCCCCCCCCCCCCC(O)C(=O)N(C(CO)C(/C=C/CC/C=C(\C)CCCCCCCCC)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4691.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (1 TMS) - 70eV, Positive	splash10-0fkj-3394377000-97c5aab3d59af8e566e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS ("N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol 10V, Positive-QTOF	splash10-00kb-0021190000-6dd87c1d13295989c08c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol 20V, Positive-QTOF	splash10-0007-1294150000-b2b5ce9458773a7ca847	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol 40V, Positive-QTOF	splash10-0006-5491000000-5263b790739c3fbb43af	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol 10V, Negative-QTOF	splash10-03di-0000090000-152584c49c3ef9a79a09	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol 20V, Negative-QTOF	splash10-03di-1056090000-dc7796ac0396088da6a4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol 40V, Negative-QTOF	splash10-002e-6191000000-8966077dbad22ee7a003	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019827

KNApSAcK ID

Not Available

Chemspider ID

35014914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752781

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol (HMDB0040132)

MOL for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

3D MOL for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

3D SDF for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

3D-SDF for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

PDB for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

3D PDB for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

SMILES for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

INCHI for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

Structure for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

3D Structure for HMDB0040132 (N-(2R-Hydroxyhexadecanoyl)-2S-amino-9-methyl-4E,8E-octadecadiene-1,3R-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra