Hmdb loader

Showing metabocard for 15-Oleoylsolamin (HMDB0036342)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:28:35 UTC
Update Date2022-03-07 02:54:53 UTC
HMDB IDHMDB0036342
Secondary Accession Numbers
  • HMDB36342
Metabolite Identification
Common Name15-Oleoylsolamin
Description15-Oleoylsolamin belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on 15-Oleoylsolamin.
Structure
Data?1563862860
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036342 (15-Oleoylsolamin)


  Mrv0541 05061309042D          

 59 60  0  0  0  0            999 V2000
  -19.1102   -6.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.2906   -6.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9628   -5.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.1433   -5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8154   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9959   -4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0036342 (15-Oleoylsolamin)

HMDB0036342
     RDKit          3D
15-Oleoylsolamin
155156  0  0  0  0  0  0  0  0999 V2000
   -7.1693   -1.6060   -6.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861   -0.8601   -7.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -1.1697   -7.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.7231   -5.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -0.9368   -5.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949   -2.3767   -5.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -3.2945   -4.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -4.6885   -4.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314   -4.8018   -4.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2303   -2.2254   -2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.8018   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9329   -4.6547   -5.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1305    7.2833    4.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0036342 (15-Oleoylsolamin)


  Mrv0541 05061309042D          

 59 60  0  0  0  0            999 V2000
  -19.1102   -6.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -5.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2906   -6.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9628   -5.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    3.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1433   -5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8154   -5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    3.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9959   -4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1612   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0786   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0562    2.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483   -3.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6364    1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1116    0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517    3.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6199   -0.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4831   -3.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8313    1.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838    0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
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 15 13  1  0  0  0  0
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 22 21  1  0  0  0  0
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 37 33  1  0  0  0  0
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 44 43  1  0  0  0  0
 46  3  1  0  0  0  0
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 58 49  1  0  0  0  0
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 59 50  1  0  0  0  0
 59 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036342

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(CCCCCCCCCCCCC1=CC(C)OC1=O)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H96O6/c1-4-6-8-10-12-14-16-17-18-19-20-26-30-34-38-42-52(55)59-50(41-37-33-29-25-22-21-23-27-31-35-39-47-45-46(3)57-53(47)56)51-44-43-49(58-51)48(54)40-36-32-28-24-15-13-11-9-7-5-2/h17-18,45-46,48-51,54H,4-16,19-44H2,1-3H3/b18-17+

> <INCHI_KEY>
CYNQUXCKSVIOBA-ISLYRVAYSA-N

> <FORMULA>
C53H96O6

> <MOLECULAR_WEIGHT>
829.3257

> <EXACT_MASS>
828.720690804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
110.64031423376947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
10.63

> <JCHEM_LOGP>
17.92796126766667

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.165146052700862

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.150301175822285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.14866532662555

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
249.9142

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-5H-furan-3-yl)tridecyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036342 (15-Oleoylsolamin)

HMDB0036342
     RDKit          3D
15-Oleoylsolamin
155156  0  0  0  0  0  0  0  0999 V2000
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M  END
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PDB for HMDB0036342 (15-Oleoylsolamin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -35.672 -12.640   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.723   6.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.548  -9.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -34.142 -12.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.397   5.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -33.531 -11.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.055   6.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -32.001 -10.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.730   5.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -31.389  -9.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.612   6.021   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.859  -9.283   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.938   5.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -29.247  -7.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.279   5.993   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -27.717  -7.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -27.105  -6.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -25.575  -6.103   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -24.963  -4.690   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -23.434  -4.514   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.606  -2.571   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.523  -1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.076  -2.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.605   5.210   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.053  -1.511   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.822  -3.101   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.158  -3.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.946   5.966   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.971  -0.274   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.292  -2.924   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.628  -3.454   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.272   5.182   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.501  -0.451   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.680  -1.511   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.710  -4.690   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.614   5.939   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.419   0.786   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -19.150  -1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.180  -4.514   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.939   5.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.949   0.609   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.538   0.079   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.020   5.740   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.038   4.585   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.277  -7.220   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.532  -8.112   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.738  -5.750   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.281   5.911   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.606   5.128   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.867   1.846   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.255   3.259   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.008   0.256   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.278  -5.734   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.297   7.451   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -16.090  -0.981   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.170  -4.479   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.768  -7.194   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -12.752   3.594   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -16.396   1.669   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   46                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   24                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   26                                                       
CONECT   21   22   23                                                       
CONECT   22   21   25                                                       
CONECT   23   21   27                                                       
CONECT   24   15   28                                                       
CONECT   25   22   29                                                       
CONECT   26   20   30                                                       
CONECT   27   23   31                                                       
CONECT   28   24   32                                                       
CONECT   29   25   33                                                       
CONECT   30   26   34                                                       
CONECT   31   27   35                                                       
CONECT   32   28   36                                                       
CONECT   33   29   37                                                       
CONECT   34   30   38                                                       
CONECT   35   31   39                                                       
CONECT   36   32   40                                                       
CONECT   37   33   41                                                       
CONECT   38   34   42                                                       
CONECT   39   35   47                                                       
CONECT   40   36   48                                                       
CONECT   41   37   50                                                       
CONECT   42   38   52                                                       
CONECT   43   44   49                                                       
CONECT   44   43   51                                                       
CONECT   45   46   47                                                       
CONECT   46    3   45   57                                                  
CONECT   47   39   45   53                                                  
CONECT   48   40   49   54                                                  
CONECT   49   43   48   58                                                  
CONECT   50   41   51   59                                                  
CONECT   51   44   50   58                                                  
CONECT   52   42   55   59                                                  
CONECT   53   47   56   57                                                  
CONECT   54   48                                                            
CONECT   55   52                                                            
CONECT   56   53                                                            
CONECT   57   46   53                                                       
CONECT   58   49   51                                                       
CONECT   59   50   52                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END
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3D PDB for HMDB0036342 (15-Oleoylsolamin)

COMPND    HMDB0036342
HETATM    1  C1  UNL     1      -7.169  -1.606  -6.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.386  -0.860  -7.471  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.891  -1.170  -7.345  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.482  -0.723  -5.974  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.041  -0.937  -5.648  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.595  -2.377  -5.717  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.322  -3.295  -4.792  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.781  -4.689  -4.972  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.331  -4.802  -4.672  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.426  -5.200  -5.564  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.986  -5.288  -5.193  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.909  -4.407  -6.007  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.556  -2.948  -5.866  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.659  -2.488  -4.423  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.065  -2.653  -3.904  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.230  -2.225  -2.487  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.880  -0.802  -2.194  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.151  -0.544  -0.763  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.346  -0.168  -0.504  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.285  -0.660   0.283  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.773  -0.347   1.631  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.716  -1.694   2.345  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.172  -1.716   3.738  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.099  -3.024   4.459  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.827  -4.189   3.997  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.591  -4.844   2.712  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.189  -5.359   2.499  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.117  -5.987   1.126  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.760  -6.550   0.819  1.00  0.00           C  
HETATM   30  C28 UNL     1      -0.342  -5.523   0.868  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.139  -4.401  -0.096  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.259  -3.380  -0.039  1.00  0.00           C  
HETATM   33  C31 UNL     1      -0.928  -2.299  -1.044  1.00  0.00           C  
HETATM   34  C32 UNL     1      -1.938  -1.234  -1.098  1.00  0.00           C  
HETATM   35  C33 UNL     1      -3.068  -1.045  -0.450  1.00  0.00           C  
HETATM   36  C34 UNL     1      -3.754   0.190  -0.851  1.00  0.00           C  
HETATM   37  C35 UNL     1      -3.989   1.153   0.276  1.00  0.00           C  
HETATM   38  O3  UNL     1      -2.881   0.753  -1.807  1.00  0.00           O  
HETATM   39  C36 UNL     1      -1.797  -0.069  -1.991  1.00  0.00           C  
HETATM   40  O4  UNL     1      -0.862   0.170  -2.798  1.00  0.00           O  
HETATM   41  C37 UNL     1       1.887   0.705   2.180  1.00  0.00           C  
HETATM   42  C38 UNL     1       2.394   1.655   3.179  1.00  0.00           C  
HETATM   43  C39 UNL     1       1.037   2.207   3.710  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.205   0.986   3.642  1.00  0.00           C  
HETATM   45  C41 UNL     1      -1.257   1.079   3.737  1.00  0.00           C  
HETATM   46  O5  UNL     1      -1.727  -0.282   3.694  1.00  0.00           O  
HETATM   47  C42 UNL     1      -1.931   1.710   4.862  1.00  0.00           C  
HETATM   48  C43 UNL     1      -1.655   3.181   5.080  1.00  0.00           C  
HETATM   49  C44 UNL     1      -2.063   3.949   3.874  1.00  0.00           C  
HETATM   50  C45 UNL     1      -1.941   5.401   3.838  1.00  0.00           C  
HETATM   51  C46 UNL     1      -0.685   6.135   3.870  1.00  0.00           C  
HETATM   52  C47 UNL     1       0.202   5.924   5.037  1.00  0.00           C  
HETATM   53  C48 UNL     1       1.421   6.887   4.924  1.00  0.00           C  
HETATM   54  C49 UNL     1       2.334   6.669   6.110  1.00  0.00           C  
HETATM   55  C50 UNL     1       2.894   5.286   6.183  1.00  0.00           C  
HETATM   56  C51 UNL     1       3.760   4.831   5.078  1.00  0.00           C  
HETATM   57  C52 UNL     1       5.061   5.538   4.898  1.00  0.00           C  
HETATM   58  C53 UNL     1       5.048   6.989   4.606  1.00  0.00           C  
HETATM   59  O6  UNL     1       0.593   0.358   2.437  1.00  0.00           O  
HETATM   60  H1  UNL     1      -6.749  -2.613  -6.216  1.00  0.00           H  
HETATM   61  H2  UNL     1      -8.206  -1.741  -6.756  1.00  0.00           H  
HETATM   62  H3  UNL     1      -7.220  -1.010  -5.458  1.00  0.00           H  
HETATM   63  H4  UNL     1      -6.778  -1.154  -8.452  1.00  0.00           H  
HETATM   64  H5  UNL     1      -6.504   0.213  -7.288  1.00  0.00           H  
HETATM   65  H6  UNL     1      -4.698  -2.233  -7.554  1.00  0.00           H  
HETATM   66  H7  UNL     1      -4.392  -0.580  -8.140  1.00  0.00           H  
HETATM   67  H8  UNL     1      -4.640   0.393  -5.952  1.00  0.00           H  
HETATM   68  H9  UNL     1      -5.158  -1.115  -5.190  1.00  0.00           H  
HETATM   69  H10 UNL     1      -2.864  -0.587  -4.627  1.00  0.00           H  
HETATM   70  H11 UNL     1      -2.414  -0.324  -6.320  1.00  0.00           H  
HETATM   71  H12 UNL     1      -1.520  -2.364  -5.379  1.00  0.00           H  
HETATM   72  H13 UNL     1      -2.592  -2.804  -6.717  1.00  0.00           H  
HETATM   73  H14 UNL     1      -3.253  -2.962  -3.729  1.00  0.00           H  
HETATM   74  H15 UNL     1      -4.410  -3.350  -5.029  1.00  0.00           H  
HETATM   75  H16 UNL     1      -3.383  -5.401  -4.358  1.00  0.00           H  
HETATM   76  H17 UNL     1      -2.962  -4.977  -6.028  1.00  0.00           H  
HETATM   77  H18 UNL     1      -1.042  -4.534  -3.648  1.00  0.00           H  
HETATM   78  H19 UNL     1      -0.773  -5.454  -6.562  1.00  0.00           H  
HETATM   79  H20 UNL     1       1.114  -5.081  -4.111  1.00  0.00           H  
HETATM   80  H21 UNL     1       1.334  -6.331  -5.353  1.00  0.00           H  
HETATM   81  H22 UNL     1       1.792  -4.688  -7.064  1.00  0.00           H  
HETATM   82  H23 UNL     1       2.933  -4.655  -5.719  1.00  0.00           H  
HETATM   83  H24 UNL     1       2.327  -2.376  -6.452  1.00  0.00           H  
HETATM   84  H25 UNL     1       0.599  -2.757  -6.327  1.00  0.00           H  
HETATM   85  H26 UNL     1       0.977  -3.034  -3.764  1.00  0.00           H  
HETATM   86  H27 UNL     1       1.426  -1.400  -4.406  1.00  0.00           H  
HETATM   87  H28 UNL     1       3.821  -2.212  -4.586  1.00  0.00           H  
HETATM   88  H29 UNL     1       3.265  -3.765  -3.920  1.00  0.00           H  
HETATM   89  H30 UNL     1       2.532  -2.862  -1.871  1.00  0.00           H  
HETATM   90  H31 UNL     1       4.270  -2.383  -2.109  1.00  0.00           H  
HETATM   91  H32 UNL     1       3.518  -0.139  -2.805  1.00  0.00           H  
HETATM   92  H33 UNL     1       1.832  -0.557  -2.473  1.00  0.00           H  
HETATM   93  H34 UNL     1       3.813  -0.047   1.526  1.00  0.00           H  
HETATM   94  H35 UNL     1       1.750  -2.170   2.145  1.00  0.00           H  
HETATM   95  H36 UNL     1       3.469  -2.299   1.749  1.00  0.00           H  
HETATM   96  H37 UNL     1       2.656  -0.924   4.382  1.00  0.00           H  
HETATM   97  H38 UNL     1       4.256  -1.370   3.804  1.00  0.00           H  
HETATM   98  H39 UNL     1       2.024  -3.231   4.750  1.00  0.00           H  
HETATM   99  H40 UNL     1       3.532  -2.774   5.495  1.00  0.00           H  
HETATM  100  H41 UNL     1       4.932  -3.951   4.050  1.00  0.00           H  
HETATM  101  H42 UNL     1       3.728  -4.991   4.803  1.00  0.00           H  
HETATM  102  H43 UNL     1       4.186  -5.843   2.798  1.00  0.00           H  
HETATM  103  H44 UNL     1       4.031  -4.437   1.796  1.00  0.00           H  
HETATM  104  H45 UNL     1       1.962  -6.146   3.249  1.00  0.00           H  
HETATM  105  H46 UNL     1       1.421  -4.585   2.540  1.00  0.00           H  
HETATM  106  H47 UNL     1       2.904  -6.774   1.103  1.00  0.00           H  
HETATM  107  H48 UNL     1       2.382  -5.230   0.367  1.00  0.00           H  
HETATM  108  H49 UNL     1       0.496  -7.346   1.548  1.00  0.00           H  
HETATM  109  H50 UNL     1       0.742  -6.999  -0.191  1.00  0.00           H  
HETATM  110  H51 UNL     1      -0.427  -5.179   1.927  1.00  0.00           H  
HETATM  111  H52 UNL     1      -1.295  -6.082   0.679  1.00  0.00           H  
HETATM  112  H53 UNL     1      -0.139  -4.823  -1.116  1.00  0.00           H  
HETATM  113  H54 UNL     1       0.841  -3.925   0.144  1.00  0.00           H  
HETATM  114  H55 UNL     1      -1.422  -2.963   0.959  1.00  0.00           H  
HETATM  115  H56 UNL     1      -2.219  -3.836  -0.358  1.00  0.00           H  
HETATM  116  H57 UNL     1       0.040  -1.855  -0.738  1.00  0.00           H  
HETATM  117  H58 UNL     1      -0.788  -2.768  -2.047  1.00  0.00           H  
HETATM  118  H59 UNL     1      -3.448  -1.727   0.298  1.00  0.00           H  
HETATM  119  H60 UNL     1      -4.746  -0.032  -1.320  1.00  0.00           H  
HETATM  120  H61 UNL     1      -3.817   2.178  -0.137  1.00  0.00           H  
HETATM  121  H62 UNL     1      -5.061   1.142   0.585  1.00  0.00           H  
HETATM  122  H63 UNL     1      -3.356   0.969   1.150  1.00  0.00           H  
HETATM  123  H64 UNL     1       1.740   1.408   1.225  1.00  0.00           H  
HETATM  124  H65 UNL     1       2.909   1.276   4.069  1.00  0.00           H  
HETATM  125  H66 UNL     1       2.964   2.517   2.735  1.00  0.00           H  
HETATM  126  H67 UNL     1       0.775   3.005   2.997  1.00  0.00           H  
HETATM  127  H68 UNL     1       1.228   2.587   4.745  1.00  0.00           H  
HETATM  128  H69 UNL     1       0.626   0.281   4.433  1.00  0.00           H  
HETATM  129  H70 UNL     1      -1.630   1.463   2.731  1.00  0.00           H  
HETATM  130  H71 UNL     1      -2.726  -0.267   3.656  1.00  0.00           H  
HETATM  131  H72 UNL     1      -3.065   1.623   4.759  1.00  0.00           H  
HETATM  132  H73 UNL     1      -1.773   1.144   5.844  1.00  0.00           H  
HETATM  133  H74 UNL     1      -0.702   3.387   5.530  1.00  0.00           H  
HETATM  134  H75 UNL     1      -2.448   3.472   5.885  1.00  0.00           H  
HETATM  135  H76 UNL     1      -3.173   3.709   3.726  1.00  0.00           H  
HETATM  136  H77 UNL     1      -1.619   3.448   2.956  1.00  0.00           H  
HETATM  137  H78 UNL     1      -2.639   5.830   4.651  1.00  0.00           H  
HETATM  138  H79 UNL     1      -2.551   5.731   2.905  1.00  0.00           H  
HETATM  139  H80 UNL     1      -0.104   6.077   2.899  1.00  0.00           H  
HETATM  140  H81 UNL     1      -0.943   7.255   3.890  1.00  0.00           H  
HETATM  141  H82 UNL     1      -0.237   5.993   6.024  1.00  0.00           H  
HETATM  142  H83 UNL     1       0.720   4.919   4.949  1.00  0.00           H  
HETATM  143  H84 UNL     1       0.985   7.898   4.999  1.00  0.00           H  
HETATM  144  H85 UNL     1       1.879   6.727   3.947  1.00  0.00           H  
HETATM  145  H86 UNL     1       3.102   7.428   6.234  1.00  0.00           H  
HETATM  146  H87 UNL     1       1.664   6.772   7.023  1.00  0.00           H  
HETATM  147  H88 UNL     1       2.091   4.521   6.394  1.00  0.00           H  
HETATM  148  H89 UNL     1       3.506   5.267   7.145  1.00  0.00           H  
HETATM  149  H90 UNL     1       4.034   3.737   5.249  1.00  0.00           H  
HETATM  150  H91 UNL     1       3.230   4.874   4.079  1.00  0.00           H  
HETATM  151  H92 UNL     1       5.658   5.347   5.856  1.00  0.00           H  
HETATM  152  H93 UNL     1       5.694   5.034   4.113  1.00  0.00           H  
HETATM  153  H94 UNL     1       5.289   7.622   5.510  1.00  0.00           H  
HETATM  154  H95 UNL     1       5.865   7.220   3.837  1.00  0.00           H  
HETATM  155  H96 UNL     1       4.130   7.283   4.095  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   93
CONECT   22   23   94   95
CONECT   23   24   96   97
CONECT   24   25   98   99
CONECT   25   26  100  101
CONECT   26   27  102  103
CONECT   27   28  104  105
CONECT   28   29  106  107
CONECT   29   30  108  109
CONECT   30   31  110  111
CONECT   31   32  112  113
CONECT   32   33  114  115
CONECT   33   34  116  117
CONECT   34   35   35   39
CONECT   35   36  118
CONECT   36   37   38  119
CONECT   37  120  121  122
CONECT   38   39
CONECT   39   40   40
CONECT   41   42   59  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44   45   59  128
CONECT   45   46   47  129
CONECT   46  130
CONECT   47   48  131  132
CONECT   48   49  133  134
CONECT   49   50  135  136
CONECT   50   51  137  138
CONECT   51   52  139  140
CONECT   52   53  141  142
CONECT   53   54  143  144
CONECT   54   55  145  146
CONECT   55   56  147  148
CONECT   56   57  149  150
CONECT   57   58  151  152
CONECT   58  153  154  155
END
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SMILES for HMDB0036342 (15-Oleoylsolamin)

CCCCCCCCCCCCC(O)C1CCC(O1)C(CCCCCCCCCCCCC1=CC(C)OC1=O)OC(=O)CCCCCCC\C=C\CCCCCCCC
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INCHI for HMDB0036342 (15-Oleoylsolamin)

InChI=1S/C53H96O6/c1-4-6-8-10-12-14-16-17-18-19-20-26-30-34-38-42-52(55)59-50(41-37-33-29-25-22-21-23-27-31-35-39-47-45-46(3)57-53(47)56)51-44-43-49(58-51)48(54)40-36-32-28-24-15-13-11-9-7-5-2/h17-18,45-46,48-51,54H,4-16,19-44H2,1-3H3/b18-17+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
15-(9-Octadecenoyl)solaminHMDB
Amanil fast yellow BXHMDB
Atlantic fast yellow FFXHMDB
Benzanil supra yellow GXHMDB
C.I. direct yellow 29HMDB
C.I. direct yellow 29, disodium salt (8ci)HMDB
Chloramine yellow gHMDB
Chloramine yellow RHMDB
Chrome leather yellow BRLHMDB
Chrome leather yellow orHMDB
Cuprodiazol light yellow JRHMDB
Diamine supra yellow RTHMDB
Diaphtamine fast yellow bHMDB
Diazol fast yellow bHMDB
Diazol light yellow jmaHMDB
Direct fast light yellow bHMDB
Direct fast yellow bHMDB
Direct yellow 29HMDB
Durazol paper yellow GRHMDB
Durazol yellowHMDB
Durazol yellow GRHMDB
Durazol yellow GRPHMDB
Eliamina yellow RTHMDB
Enianil fast yellow bHMDB
Enianil light yellow RTHMDB
Fastusol yellow LRTP-CFHMDB
Fenaluz yellow 2RHMDB
Helion yellow BRLHMDB
Hispaluz yellow bHMDB
Kca light fast yellow RTHMDB
Oxyphenine RHMDB
Pontamine fast yellow BBLHMDB
Saturn yellow LRTHMDB
Sirius supra yellow RTHMDB
Solar yellow bHMDB
Solius light yellow RTHMDB
Solophenyl yellow BRLHMDB
Solophenyl yellow FLHMDB
Tertrodirect fast yellow RTHMDB
Tertrodirect yellow CXHMDB
Tetramine fast yellow WB extraHMDB
Triantine fast yellow RTHMDB
Triantine light yellow RTHMDB
1-[5-(1-Hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl (9E)-octadec-9-enoic acidGenerator
Chemical FormulaC53H96O6
Average Molecular Weight829.3257
Monoisotopic Molecular Weight828.720690804
IUPAC Name1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl (9E)-octadec-9-enoate
Traditional Name1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-5H-furan-3-yl)tridecyl (9E)-octadec-9-enoate
CAS Registry Number213313-62-3
SMILES
CCCCCCCCCCCCC(O)C1CCC(O1)C(CCCCCCCCCCCCC1=CC(C)OC1=O)OC(=O)CCCCCCC\C=C\CCCCCCCC
InChI Identifier
InChI=1S/C53H96O6/c1-4-6-8-10-12-14-16-17-18-19-20-26-30-34-38-42-52(55)59-50(41-37-33-29-25-22-21-23-27-31-35-39-47-45-46(3)57-53(47)56)51-44-43-49(58-51)48(54)40-36-32-28-24-15-13-11-9-7-5-2/h17-18,45-46,48-51,54H,4-16,19-44H2,1-3H3/b18-17+
InChI KeyCYNQUXCKSVIOBA-ISLYRVAYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentAnnonaceous acetogenins
Alternative Parents
Substituents
  • Annonaceae acetogenin skeleton
  • Long chain fatty alcohol
  • Fatty alcohol ester
  • Fatty acid ester
  • 2-furanone
  • Dicarboxylic acid or derivatives
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Tetrahydrofuran
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.7e-05 g/LALOGPS
logP10.63ALOGPS
logP17.93ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.15ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.06 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity249.91 m³·mol⁻¹ChemAxon
Polarizability110.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+307.21931661259
DarkChem[M-H]-293.29631661259
DeepCCS[M+H]+301.18430932474
DeepCCS[M-H]-298.85730932474
DeepCCS[M-2H]-332.00730932474
DeepCCS[M+Na]+307.26530932474
AllCCS[M+H]+296.632859911
AllCCS[M+H-H2O]+296.432859911
AllCCS[M+NH4]+296.832859911
AllCCS[M+Na]+296.932859911
AllCCS[M-H]-259.832859911
AllCCS[M+Na-2H]-265.732859911
AllCCS[M+HCOO]-272.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
15-OleoylsolaminCCCCCCCCCCCCC(O)C1CCC(O1)C(CCCCCCCCCCCCC1=CC(C)OC1=O)OC(=O)CCCCCCC\C=C\CCCCCCCC5712.6Standard polar33892256
15-OleoylsolaminCCCCCCCCCCCCC(O)C1CCC(O1)C(CCCCCCCCCCCCC1=CC(C)OC1=O)OC(=O)CCCCCCC\C=C\CCCCCCCC5679.7Standard non polar33892256
15-OleoylsolaminCCCCCCCCCCCCC(O)C1CCC(O1)C(CCCCCCCCCCCCC1=CC(C)OC1=O)OC(=O)CCCCCCC\C=C\CCCCCCCC5995.9Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 10V, Positive-QTOFsplash10-00os-0160061390-e880f7bd05a1761cb1c82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 20V, Positive-QTOFsplash10-014i-0390020710-60aeb3804e75821f6ade2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 40V, Positive-QTOFsplash10-066r-0241020900-fda4d59d902cb50772bb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 10V, Negative-QTOFsplash10-0059-0050040390-8f687a6bf7476dcff9892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 20V, Negative-QTOFsplash10-03yi-1291082140-fe39002c05ffc03ef3092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 40V, Negative-QTOFsplash10-029x-2091070000-75501a1ca88053e874762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 10V, Positive-QTOFsplash10-01t9-1120021190-613aef645af8821c2c852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 20V, Positive-QTOFsplash10-03fr-1000000490-1c3a876807391455869f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 40V, Positive-QTOFsplash10-0002-9500010100-bc9eb322c6581755dcef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 10V, Negative-QTOFsplash10-004i-0020001090-cc4fe46a061700bd537b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 20V, Negative-QTOFsplash10-01t9-5093013280-4890d11267e6730a29bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Oleoylsolamin 40V, Negative-QTOFsplash10-0900-9251000010-d901d28d54bf70fd7ead2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015213
KNApSAcK IDC00057247
Chemspider ID35014119
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751967
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.