Hmdb loader

Showing metabocard for 15-Palmitoylsolamin (HMDB0036341)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:28:31 UTC
Update Date2022-03-07 02:54:53 UTC
HMDB IDHMDB0036341
Secondary Accession Numbers
  • HMDB36341
Metabolite Identification
Common Name15-Palmitoylsolamin
Description15-Palmitoylsolamin 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-Palmitoylsolamin.
Structure
Data?1563862860
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036341 (15-Palmitoylsolamin)


  Mrv0541 05061309042D          

 57 58  0  0  0  0            999 V2000
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  -15.4436   -6.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6214   -6.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1515   -5.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 57 50  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036341 (15-Palmitoylsolamin)

HMDB0036341
     RDKit          3D
15-Palmitoylsolamin
151152  0  0  0  0  0  0  0  0999 V2000
    6.2974   -6.6960    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -5.8742   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -6.2692   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -5.4742   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -4.0113   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -3.7245   -3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3540   -2.2286   -3.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -1.4686   -3.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -1.7964   -4.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -0.9490   -5.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -1.1021   -6.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -2.3913   -6.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242   -3.1632   -6.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7889   -3.8243   -4.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -2.3549   -3.4321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -1.4294   -3.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -0.1474   -3.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.5882   -3.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8370    1.1389   -2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3611   -1.5106   -2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9669   -2.2006   -7.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035   -4.0999   -6.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56151  1  0
M  END
Download

3D SDF for HMDB0036341 (15-Palmitoylsolamin)


  Mrv0541 05061309042D          

 57 58  0  0  0  0            999 V2000
  -16.7356   -6.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -1.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -9.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9134   -7.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4436   -6.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6214   -6.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1515   -5.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3293   -5.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709   -1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8595   -5.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0373   -5.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5675   -4.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8755   -4.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5264   -6.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4532   -3.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9834   -3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -6.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -7.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6913   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -9.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1072   -1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8691   -2.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -7.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    0.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167   -3.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -7.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -8.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -1.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -2.0917    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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38 34  1  0  0  0  0
 39 35  1  0  0  0  0
 40 36  1  0  0  0  0
 42 41  1  0  0  0  0
 44  3  1  0  0  0  0
 44 43  1  0  0  0  0
 45 37  1  0  0  0  0
 45 43  2  0  0  0  0
 46 38  1  0  0  0  0
 47 41  1  0  0  0  0
 47 46  1  0  0  0  0
 48 39  1  0  0  0  0
 49 42  1  0  0  0  0
 49 48  1  0  0  0  0
 50 40  1  0  0  0  0
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 53 50  2  0  0  0  0
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 55 44  1  0  0  0  0
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 56 47  1  0  0  0  0
 56 49  1  0  0  0  0
 57 48  1  0  0  0  0
 57 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036341

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(C)OC1=O)C1CCC(O1)C(O)CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H94O6/c1-4-6-8-10-12-14-16-17-18-24-28-32-36-40-50(53)57-48(39-35-31-27-23-20-19-21-25-29-33-37-45-43-44(3)55-51(45)54)49-42-41-47(56-49)46(52)38-34-30-26-22-15-13-11-9-7-5-2/h43-44,46-49,52H,4-42H2,1-3H3

> <INCHI_KEY>
GBSUIQLRRKMVMZ-UHFFFAOYSA-N

> <FORMULA>
C51H94O6

> <MOLECULAR_WEIGHT>
803.2885

> <EXACT_MASS>
802.70504074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
107.55210274040742

> <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 hexadecanoate

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
17.400745594333333

> <ALOGPS_LOGS>
-7.60

> <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>
239.5956

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036341 (15-Palmitoylsolamin)

HMDB0036341
     RDKit          3D
15-Palmitoylsolamin
151152  0  0  0  0  0  0  0  0999 V2000
    6.2974   -6.6960    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -5.8742   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -6.2692   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -5.4742   -2.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -4.0113   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -3.7245   -3.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0036341 (15-Palmitoylsolamin)

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     -31.240 -13.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.628  -3.723   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.432 -18.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -29.705 -13.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.174  -4.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -28.828 -11.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.007  -3.227   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -27.293 -12.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.553  -3.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -26.416 -10.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.386  -2.731   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.881 -10.867   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.932  -3.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -24.004  -9.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.765  -2.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.470  -9.728   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.593  -8.462   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.058  -8.588   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.175  -9.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.833  -8.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.640 -10.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.312  -2.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.368  -8.462   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -19.181  -7.322   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.983 -11.500   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.856  -1.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.025  -7.069   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.646  -7.449   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.552 -11.626   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.309  -2.248   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.560  -6.943   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.769  -6.183   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.210 -13.019   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.476  -1.243   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.218  -5.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.234  -6.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.745 -13.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.930  -1.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.753  -5.424   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.357  -5.044   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.817  -0.379   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.042  -1.312   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.663 -15.889   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.719 -17.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.403 -14.538   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.097  -0.747   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.551  -1.256   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.411  -4.031   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.533  -2.765   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.822  -5.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.916 -14.824   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.811   0.766   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.165  -6.563   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.037 -13.768   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.111 -16.352   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.994  -2.731   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -11.945  -3.905   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   44                                                            
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   22                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   24                                                       
CONECT   19   20   21                                                       
CONECT   20   19   23                                                       
CONECT   21   19   25                                                       
CONECT   22   15   26                                                       
CONECT   23   20   27                                                       
CONECT   24   18   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   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   45                                                       
CONECT   38   34   46                                                       
CONECT   39   35   48                                                       
CONECT   40   36   50                                                       
CONECT   41   42   47                                                       
CONECT   42   41   49                                                       
CONECT   43   44   45                                                       
CONECT   44    3   43   55                                                  
CONECT   45   37   43   51                                                  
CONECT   46   38   47   52                                                  
CONECT   47   41   46   56                                                  
CONECT   48   39   49   57                                                  
CONECT   49   42   48   56                                                  
CONECT   50   40   53   57                                                  
CONECT   51   45   54   55                                                  
CONECT   52   46                                                            
CONECT   53   50                                                            
CONECT   54   51                                                            
CONECT   55   44   51                                                       
CONECT   56   47   49                                                       
CONECT   57   48   50                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END
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3D PDB for HMDB0036341 (15-Palmitoylsolamin)

COMPND    HMDB0036341
HETATM    1  C1  UNL     1       6.297  -6.696   0.340  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.113  -5.874  -0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.716  -6.269  -1.552  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.551  -5.474  -2.071  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.894  -4.011  -2.118  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.072  -3.725  -3.038  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.354  -2.229  -3.011  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.157  -1.469  -3.465  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.699  -1.796  -4.873  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.474  -0.949  -5.122  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.829  -1.102  -6.432  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.341  -2.391  -6.917  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.324  -3.163  -6.183  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.711  -3.670  -4.834  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.491  -4.432  -4.257  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.686  -3.532  -4.131  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.789  -3.824  -4.662  1.00  0.00           O  
HETATM   18  O2  UNL     1      -1.625  -2.355  -3.432  1.00  0.00           O  
HETATM   19  C17 UNL     1      -2.661  -1.429  -3.224  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.438  -0.147  -3.939  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.196   0.588  -3.676  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.837   1.139  -2.385  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.666   2.256  -1.822  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.135   2.654  -0.462  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.829   3.815   0.167  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.183   4.029   1.528  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.683   5.195   2.282  1.00  0.00           C  
HETATM   28  C26 UNL     1      -1.583   6.551   1.730  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.268   7.139   1.405  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.544   6.528   0.316  1.00  0.00           C  
HETATM   31  C29 UNL     1       1.837   7.215   0.062  1.00  0.00           C  
HETATM   32  C30 UNL     1       1.740   8.587  -0.450  1.00  0.00           C  
HETATM   33  C31 UNL     1       0.681   9.277  -0.782  1.00  0.00           C  
HETATM   34  C32 UNL     1       1.090  10.618  -1.238  1.00  0.00           C  
HETATM   35  C33 UNL     1       0.621  10.872  -2.664  1.00  0.00           C  
HETATM   36  O3  UNL     1       2.468  10.643  -1.145  1.00  0.00           O  
HETATM   37  C34 UNL     1       2.944   9.448  -0.675  1.00  0.00           C  
HETATM   38  O4  UNL     1       4.125   9.072  -0.450  1.00  0.00           O  
HETATM   39  C35 UNL     1      -3.138  -1.361  -1.796  1.00  0.00           C  
HETATM   40  C36 UNL     1      -4.453  -0.599  -1.711  1.00  0.00           C  
HETATM   41  C37 UNL     1      -5.074  -1.216  -0.478  1.00  0.00           C  
HETATM   42  C38 UNL     1      -4.557  -2.608  -0.538  1.00  0.00           C  
HETATM   43  C39 UNL     1      -4.437  -3.370   0.717  1.00  0.00           C  
HETATM   44  O5  UNL     1      -5.590  -3.192   1.489  1.00  0.00           O  
HETATM   45  C40 UNL     1      -3.244  -3.200   1.571  1.00  0.00           C  
HETATM   46  C41 UNL     1      -2.986  -1.821   2.101  1.00  0.00           C  
HETATM   47  C42 UNL     1      -1.765  -1.870   2.999  1.00  0.00           C  
HETATM   48  C43 UNL     1      -1.464  -0.526   3.607  1.00  0.00           C  
HETATM   49  C44 UNL     1      -2.618  -0.017   4.438  1.00  0.00           C  
HETATM   50  C45 UNL     1      -2.958  -0.941   5.591  1.00  0.00           C  
HETATM   51  C46 UNL     1      -1.799  -1.028   6.546  1.00  0.00           C  
HETATM   52  C47 UNL     1      -2.153  -1.980   7.662  1.00  0.00           C  
HETATM   53  C48 UNL     1      -2.389  -3.391   7.202  1.00  0.00           C  
HETATM   54  C49 UNL     1      -1.154  -3.976   6.545  1.00  0.00           C  
HETATM   55  C50 UNL     1      -1.490  -5.382   6.105  1.00  0.00           C  
HETATM   56  C51 UNL     1      -0.252  -5.963   5.445  1.00  0.00           C  
HETATM   57  O6  UNL     1      -3.491  -2.656  -1.376  1.00  0.00           O  
HETATM   58  H1  UNL     1       7.186  -6.016   0.370  1.00  0.00           H  
HETATM   59  H2  UNL     1       6.134  -6.987   1.414  1.00  0.00           H  
HETATM   60  H3  UNL     1       6.545  -7.545  -0.300  1.00  0.00           H  
HETATM   61  H4  UNL     1       5.329  -4.798  -0.063  1.00  0.00           H  
HETATM   62  H5  UNL     1       4.251  -6.158   0.510  1.00  0.00           H  
HETATM   63  H6  UNL     1       4.392  -7.351  -1.595  1.00  0.00           H  
HETATM   64  H7  UNL     1       5.596  -6.212  -2.218  1.00  0.00           H  
HETATM   65  H8  UNL     1       2.642  -5.608  -1.472  1.00  0.00           H  
HETATM   66  H9  UNL     1       3.304  -5.761  -3.131  1.00  0.00           H  
HETATM   67  H10 UNL     1       2.986  -3.475  -2.531  1.00  0.00           H  
HETATM   68  H11 UNL     1       4.066  -3.648  -1.105  1.00  0.00           H  
HETATM   69  H12 UNL     1       5.964  -4.289  -2.742  1.00  0.00           H  
HETATM   70  H13 UNL     1       4.796  -4.034  -4.066  1.00  0.00           H  
HETATM   71  H14 UNL     1       5.587  -1.917  -1.976  1.00  0.00           H  
HETATM   72  H15 UNL     1       6.247  -1.978  -3.616  1.00  0.00           H  
HETATM   73  H16 UNL     1       4.451  -0.379  -3.514  1.00  0.00           H  
HETATM   74  H17 UNL     1       3.361  -1.511  -2.718  1.00  0.00           H  
HETATM   75  H18 UNL     1       4.520  -1.455  -5.545  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.454  -2.839  -5.038  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.933   0.131  -5.159  1.00  0.00           H  
HETATM   78  H21 UNL     1       1.856  -0.896  -4.228  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.586  -0.733  -7.207  1.00  0.00           H  
HETATM   80  H23 UNL     1       1.001  -0.334  -6.533  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.257  -3.039  -7.141  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.967  -2.201  -7.990  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.103  -4.100  -6.796  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.671  -2.649  -6.159  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.476  -4.489  -5.034  1.00  0.00           H  
HETATM   86  H29 UNL     1       1.098  -2.964  -4.116  1.00  0.00           H  
HETATM   87  H30 UNL     1      -0.224  -4.911  -3.311  1.00  0.00           H  
HETATM   88  H31 UNL     1      -0.729  -5.216  -4.993  1.00  0.00           H  
HETATM   89  H32 UNL     1      -3.554  -1.923  -3.766  1.00  0.00           H  
HETATM   90  H33 UNL     1      -3.296   0.576  -3.793  1.00  0.00           H  
HETATM   91  H34 UNL     1      -2.482  -0.342  -5.050  1.00  0.00           H  
HETATM   92  H35 UNL     1      -0.349  -0.052  -4.069  1.00  0.00           H  
HETATM   93  H36 UNL     1      -1.174   1.447  -4.430  1.00  0.00           H  
HETATM   94  H37 UNL     1      -0.643   0.435  -1.556  1.00  0.00           H  
HETATM   95  H38 UNL     1       0.203   1.617  -2.521  1.00  0.00           H  
HETATM   96  H39 UNL     1      -1.533   3.195  -2.452  1.00  0.00           H  
HETATM   97  H40 UNL     1      -2.726   2.047  -1.867  1.00  0.00           H  
HETATM   98  H41 UNL     1      -1.180   1.808   0.273  1.00  0.00           H  
HETATM   99  H42 UNL     1      -0.065   2.964  -0.622  1.00  0.00           H  
HETATM  100  H43 UNL     1      -1.746   4.698  -0.493  1.00  0.00           H  
HETATM  101  H44 UNL     1      -2.888   3.528   0.360  1.00  0.00           H  
HETATM  102  H45 UNL     1      -1.609   3.117   2.146  1.00  0.00           H  
HETATM  103  H46 UNL     1      -0.116   3.815   1.574  1.00  0.00           H  
HETATM  104  H47 UNL     1      -1.136   5.198   3.296  1.00  0.00           H  
HETATM  105  H48 UNL     1      -2.759   5.017   2.647  1.00  0.00           H  
HETATM  106  H49 UNL     1      -2.051   7.256   2.503  1.00  0.00           H  
HETATM  107  H50 UNL     1      -2.312   6.657   0.869  1.00  0.00           H  
HETATM  108  H51 UNL     1       0.357   7.009   2.394  1.00  0.00           H  
HETATM  109  H52 UNL     1      -0.277   8.239   1.311  1.00  0.00           H  
HETATM  110  H53 UNL     1      -0.010   6.496  -0.657  1.00  0.00           H  
HETATM  111  H54 UNL     1       0.786   5.476   0.537  1.00  0.00           H  
HETATM  112  H55 UNL     1       2.478   7.237   0.989  1.00  0.00           H  
HETATM  113  H56 UNL     1       2.424   6.597  -0.667  1.00  0.00           H  
HETATM  114  H57 UNL     1      -0.383   8.940  -0.770  1.00  0.00           H  
HETATM  115  H58 UNL     1       0.689  11.415  -0.566  1.00  0.00           H  
HETATM  116  H59 UNL     1       1.523  10.998  -3.292  1.00  0.00           H  
HETATM  117  H60 UNL     1       0.027  10.018  -2.991  1.00  0.00           H  
HETATM  118  H61 UNL     1      -0.006  11.778  -2.662  1.00  0.00           H  
HETATM  119  H62 UNL     1      -2.442  -0.955  -1.078  1.00  0.00           H  
HETATM  120  H63 UNL     1      -5.099  -0.828  -2.598  1.00  0.00           H  
HETATM  121  H64 UNL     1      -4.361   0.462  -1.526  1.00  0.00           H  
HETATM  122  H65 UNL     1      -4.752  -0.617   0.394  1.00  0.00           H  
HETATM  123  H66 UNL     1      -6.200  -1.174  -0.545  1.00  0.00           H  
HETATM  124  H67 UNL     1      -5.391  -3.171  -1.129  1.00  0.00           H  
HETATM  125  H68 UNL     1      -4.500  -4.482   0.409  1.00  0.00           H  
HETATM  126  H69 UNL     1      -5.589  -3.861   2.234  1.00  0.00           H  
HETATM  127  H70 UNL     1      -2.317  -3.662   1.138  1.00  0.00           H  
HETATM  128  H71 UNL     1      -3.423  -3.842   2.493  1.00  0.00           H  
HETATM  129  H72 UNL     1      -3.884  -1.427   2.549  1.00  0.00           H  
HETATM  130  H73 UNL     1      -2.712  -1.135   1.237  1.00  0.00           H  
HETATM  131  H74 UNL     1      -0.911  -2.157   2.368  1.00  0.00           H  
HETATM  132  H75 UNL     1      -1.893  -2.635   3.777  1.00  0.00           H  
HETATM  133  H76 UNL     1      -1.259   0.238   2.834  1.00  0.00           H  
HETATM  134  H77 UNL     1      -0.581  -0.600   4.257  1.00  0.00           H  
HETATM  135  H78 UNL     1      -2.282   0.935   4.897  1.00  0.00           H  
HETATM  136  H79 UNL     1      -3.511   0.230   3.829  1.00  0.00           H  
HETATM  137  H80 UNL     1      -3.798  -0.435   6.131  1.00  0.00           H  
HETATM  138  H81 UNL     1      -3.203  -1.957   5.251  1.00  0.00           H  
HETATM  139  H82 UNL     1      -1.575  -0.043   7.022  1.00  0.00           H  
HETATM  140  H83 UNL     1      -0.868  -1.407   6.084  1.00  0.00           H  
HETATM  141  H84 UNL     1      -3.155  -1.630   8.057  1.00  0.00           H  
HETATM  142  H85 UNL     1      -1.408  -1.942   8.487  1.00  0.00           H  
HETATM  143  H86 UNL     1      -3.245  -3.481   6.548  1.00  0.00           H  
HETATM  144  H87 UNL     1      -2.561  -4.010   8.124  1.00  0.00           H  
HETATM  145  H88 UNL     1      -0.315  -3.985   7.306  1.00  0.00           H  
HETATM  146  H89 UNL     1      -0.783  -3.418   5.690  1.00  0.00           H  
HETATM  147  H90 UNL     1      -2.270  -5.275   5.317  1.00  0.00           H  
HETATM  148  H91 UNL     1      -1.864  -6.016   6.910  1.00  0.00           H  
HETATM  149  H92 UNL     1      -0.514  -6.787   4.771  1.00  0.00           H  
HETATM  150  H93 UNL     1       0.467  -6.215   6.238  1.00  0.00           H  
HETATM  151  H94 UNL     1       0.220  -5.163   4.800  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7   69   70
CONECT    7    8   71   72
CONECT    8    9   73   74
CONECT    9   10   75   76
CONECT   10   11   77   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   17   18
CONECT   18   19
CONECT   19   20   39   89
CONECT   20   21   90   91
CONECT   21   22   92   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   33   37
CONECT   33   34  114
CONECT   34   35   36  115
CONECT   35  116  117  118
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   57  119
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43   57  124
CONECT   43   44   45  125
CONECT   44  126
CONECT   45   46  127  128
CONECT   46   47  129  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  149  150  151
END
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SMILES for HMDB0036341 (15-Palmitoylsolamin)

CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(C)OC1=O)C1CCC(O1)C(O)CCCCCCCCCCCC
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INCHI for HMDB0036341 (15-Palmitoylsolamin)

InChI=1S/C51H94O6/c1-4-6-8-10-12-14-16-17-18-24-28-32-36-40-50(53)57-48(39-35-31-27-23-20-19-21-25-29-33-37-45-43-44(3)55-51(45)54)49-42-41-47(56-49)46(52)38-34-30-26-22-15-13-11-9-7-5-2/h43-44,46-49,52H,4-42H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
15-HexadecanoylsolaminHMDB
1-[5-(1-Hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl hexadecanoic acidGenerator
Chemical FormulaC51H94O6
Average Molecular Weight803.2885
Monoisotopic Molecular Weight802.70504074
IUPAC Name1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-2,5-dihydrofuran-3-yl)tridecyl hexadecanoate
Traditional Name1-[5-(1-hydroxytridecyl)oxolan-2-yl]-13-(5-methyl-2-oxo-5H-furan-3-yl)tridecyl hexadecanoate
CAS Registry Number213313-60-1
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(C)OC1=O)C1CCC(O1)C(O)CCCCCCCCCCCC
InChI Identifier
InChI=1S/C51H94O6/c1-4-6-8-10-12-14-16-17-18-24-28-32-36-40-50(53)57-48(39-35-31-27-23-20-19-21-25-29-33-37-45-43-44(3)55-51(45)54)49-42-41-47(56-49)46(52)38-34-30-26-22-15-13-11-9-7-5-2/h43-44,46-49,52H,4-42H2,1-3H3
InChI KeyGBSUIQLRRKMVMZ-UHFFFAOYSA-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 Solubility2.0e-05 g/LALOGPS
logP10.5ALOGPS
logP17.4ChemAxon
logS-7.6ALOGPS
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 Count42ChemAxon
Refractivity239.6 m³·mol⁻¹ChemAxon
Polarizability107.55 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]+297.64131661259
DarkChem[M-H]-287.94631661259
DeepCCS[M+H]+311.08730932474
DeepCCS[M-H]-308.69230932474
DeepCCS[M-2H]-341.6430932474
DeepCCS[M+Na]+317.39430932474
AllCCS[M+H]+294.832859911
AllCCS[M+H-H2O]+294.532859911
AllCCS[M+NH4]+295.032859911
AllCCS[M+Na]+295.132859911
AllCCS[M-H]-266.732859911
AllCCS[M+Na-2H]-271.632859911
AllCCS[M+HCOO]-276.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
15-PalmitoylsolaminCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(C)OC1=O)C1CCC(O1)C(O)CCCCCCCCCCCC5620.5Standard polar33892256
15-PalmitoylsolaminCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(C)OC1=O)C1CCC(O1)C(O)CCCCCCCCCCCC5418.5Standard non polar33892256
15-PalmitoylsolaminCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC1=CC(C)OC1=O)C1CCC(O1)C(O)CCCCCCCCCCCC5861.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 15-Palmitoylsolamin GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 10V, Positive-QTOFsplash10-0f7a-0160091770-39864549905d0fa9c4662016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 20V, Positive-QTOFsplash10-000j-1390032800-90d8e4865a9a5258bbcb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 40V, Positive-QTOFsplash10-014j-0631123900-b2f1bd5bfaa89a23abb52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 10V, Negative-QTOFsplash10-0zfr-0050040490-562cabf4e3f92a63f7552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 20V, Negative-QTOFsplash10-0cdr-0281092320-ac9b6f0a5c25af32346e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 40V, Negative-QTOFsplash10-05mx-2091070000-e6c6af70327260a808842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 10V, Negative-QTOFsplash10-0udi-0010000090-f3557e5b92adcef394802021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 20V, Negative-QTOFsplash10-0udi-3130011490-53778d6df62797c519b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 40V, Negative-QTOFsplash10-0bti-8294041300-9c0c4b175fb90bd7a86c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 10V, Positive-QTOFsplash10-0fri-5220022940-a3d40177778b48c69f2f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 20V, Positive-QTOFsplash10-000i-3000010910-eaa68962a85942204fef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 15-Palmitoylsolamin 40V, Positive-QTOFsplash10-05po-9200000000-27d2b73674abdac3c33a2021-09-24Wishart 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 IDFDB015212
KNApSAcK IDC00057246
Chemspider ID35014118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102506803
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.