Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:50 UTC

Update Date

2021-09-26 23:00:56 UTC

HMDB ID

HMDB0249838

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cetyl palmitate

Description

Ceryl palmitate, also known as we(16:0/16:0), belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. Based on a literature review a small amount of articles have been published on Ceryl palmitate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cetyl palmitate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cetyl palmitate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241506152D          

 34 33  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0249838
     RDKit          3D
Cetyl palmitate
 98 97  0  0  0  0  0  0  0  0999 V2000
  -12.8215   -0.4320   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5048   -1.0884   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4420   -0.0409   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2954    0.8374    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2698    1.9217    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9082    1.4053   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    0.5236    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9536    0.1085    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.7756    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -0.0472    2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.8599    3.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.4237    3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.5059    3.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.2399    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.1483    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.8871    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.0235   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.1364   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.2123   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -0.7455   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -1.4099   -2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -0.5994   -3.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.3454   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.2414   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.1838   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307   -1.7838   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -0.7302    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.0937   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    1.1159    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    1.9962   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    1.1907   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0255    0.4550   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -0.3333   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9269   -1.0709    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9171    0.5149   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6312   -1.1412   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9307   -0.1823    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1774   -1.7324    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6775   -1.7616   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5249   -0.5783   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8147    0.5865   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2754    1.3346    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1055    0.2250    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3170    2.5760    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5968    2.5287   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256    2.2943   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925    0.9275   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9085   -0.3639    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2363    1.1191    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.9962    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.4722   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.6307    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -1.1670    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    0.0200    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    1.0165    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -1.7548    3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.3046    4.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -2.1848    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -2.0649    4.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -1.1095    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.1876    4.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.8619    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.5278    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    0.6221    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    1.8905    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.6012    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.4586    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.5635   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.1803   -2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.0743   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.2066   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.2996   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.0189   -3.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.2647   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    0.7701   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.7337   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    0.6217   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.0200   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684   -0.6467   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -2.5025   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -2.3373   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.2266    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -0.0729    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -0.5360   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    0.6574   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.6537    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722    1.8079    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5896    2.5396   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    2.7466    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8550    0.5148   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.9223   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061   -0.2084    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5144    1.1708    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150   -1.0376   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003    0.3990   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1440   -2.1143   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5676    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3856   -1.0062    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 34 98  1  0
M  END


  Mrv1533004241506152D          

 34 33  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249838

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

> <INCHI_KEY>
PXDJXZJSCPSGGI-UHFFFAOYSA-N

> <FORMULA>
C32H64O2

> <MOLECULAR_WEIGHT>
480.862

> <EXACT_MASS>
480.490631301

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.25610758577162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl hexadecanoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
13.061199828333335

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
150.9383

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetyl palmitate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249838
     RDKit          3D
Cetyl palmitate
 98 97  0  0  0  0  0  0  0  0999 V2000
  -12.8215   -0.4320   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5048   -1.0884   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4420   -0.0409   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2954    0.8374    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2698    1.9217    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9082    1.4053   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    0.5236    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9536    0.1085    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.7756    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -0.0472    2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.8599    3.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.4237    3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.5059    3.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.2399    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.1483    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.8871    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.0235   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.1364   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.2123   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -0.7455   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -1.4099   -2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -0.5994   -3.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.3454   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.2414   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.1838   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307   -1.7838   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -0.7302    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.0937   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    1.1159    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    1.9962   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    1.1907   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0255    0.4550   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -0.3333   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9269   -1.0709    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9171    0.5149   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6312   -1.1412   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9307   -0.1823    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1774   -1.7324    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6775   -1.7616   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5249   -0.5783   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8147    0.5865   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2754    1.3346    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1055    0.2250    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3170    2.5760    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5968    2.5287   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256    2.2943   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925    0.9275   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9085   -0.3639    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2363    1.1191    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.9962    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.4722   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.6307    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -1.1670    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    0.0200    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    1.0165    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -1.7548    3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.3046    4.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -2.1848    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -2.0649    4.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -1.1095    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.1876    4.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.8619    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.5278    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    0.6221    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    1.8905    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.6012    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.4586    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.5635   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.1803   -2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.0743   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.2066   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.2996   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.0189   -3.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.2647   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    0.7701   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.7337   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    0.6217   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.0200   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684   -0.6467   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -2.5025   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -2.3373   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.2266    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -0.0729    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -0.5360   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    0.6574   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.6537    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722    1.8079    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5896    2.5396   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    2.7466    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8550    0.5148   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.9223   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061   -0.2084    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5144    1.1708    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150   -1.0376   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003    0.3990   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1440   -2.1143   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5676    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3856   -1.0062    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 34 98  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      54.655  20.775   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      55.989  18.465   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      75.994  20.775   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0249838
HETATM    1  C1  UNL     1     -12.822  -0.432  -0.333  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.505  -1.088  -0.661  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.442  -0.041  -0.997  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.295   0.837   0.227  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.270   1.922   0.025  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.908   1.405  -0.275  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.318   0.524   0.810  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.954   0.109   0.313  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.279  -0.776   1.303  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.105  -0.047   2.607  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.412  -0.860   3.619  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.083  -1.424   3.404  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.959  -0.506   3.146  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.049   0.240   1.868  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.825   1.148   1.718  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.927   1.887   0.425  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.970   1.024  -0.684  1.00  0.00           O  
HETATM   18  C17 UNL     1       0.103   0.136  -0.977  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.040   0.212  -0.179  1.00  0.00           O  
HETATM   20  C18 UNL     1       0.030  -0.745  -2.127  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.261  -1.410  -2.564  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.359  -0.599  -3.091  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.136   0.345  -2.286  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.972  -0.241  -1.179  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.992  -1.184  -1.808  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.831  -1.784  -0.702  1.00  0.00           C  
HETATM   27  C25 UNL     1       6.560  -0.730   0.090  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.495   0.094  -0.727  1.00  0.00           C  
HETATM   29  C27 UNL     1       8.139   1.116   0.191  1.00  0.00           C  
HETATM   30  C28 UNL     1       9.111   1.996  -0.568  1.00  0.00           C  
HETATM   31  C29 UNL     1      10.233   1.191  -1.190  1.00  0.00           C  
HETATM   32  C30 UNL     1      11.025   0.455  -0.128  1.00  0.00           C  
HETATM   33  C31 UNL     1      12.131  -0.333  -0.796  1.00  0.00           C  
HETATM   34  C32 UNL     1      12.927  -1.071   0.263  1.00  0.00           C  
HETATM   35  H1  UNL     1     -12.917   0.515  -0.906  1.00  0.00           H  
HETATM   36  H2  UNL     1     -13.631  -1.141  -0.602  1.00  0.00           H  
HETATM   37  H3  UNL     1     -12.931  -0.182   0.725  1.00  0.00           H  
HETATM   38  H4  UNL     1     -11.177  -1.732   0.178  1.00  0.00           H  
HETATM   39  H5  UNL     1     -11.678  -1.762  -1.535  1.00  0.00           H  
HETATM   40  H6  UNL     1      -9.525  -0.578  -1.249  1.00  0.00           H  
HETATM   41  H7  UNL     1     -10.815   0.587  -1.814  1.00  0.00           H  
HETATM   42  H8  UNL     1     -11.275   1.335   0.388  1.00  0.00           H  
HETATM   43  H9  UNL     1     -10.105   0.225   1.137  1.00  0.00           H  
HETATM   44  H10 UNL     1      -9.317   2.576   0.917  1.00  0.00           H  
HETATM   45  H11 UNL     1      -9.597   2.529  -0.842  1.00  0.00           H  
HETATM   46  H12 UNL     1      -7.226   2.294  -0.338  1.00  0.00           H  
HETATM   47  H13 UNL     1      -7.893   0.927  -1.262  1.00  0.00           H  
HETATM   48  H14 UNL     1      -7.909  -0.364   1.029  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.236   1.119   1.752  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.335   0.996   0.031  1.00  0.00           H  
HETATM   51  H17 UNL     1      -6.053  -0.472  -0.638  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.005  -1.631   1.491  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.346  -1.167   0.873  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.209   0.020   3.038  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.876   1.016   2.542  1.00  0.00           H  
HETATM   56  H22 UNL     1      -5.110  -1.755   3.824  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.425  -0.305   4.614  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.064  -2.185   2.558  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.779  -2.065   4.314  1.00  0.00           H  
HETATM   60  H26 UNL     1      -0.988  -1.110   3.190  1.00  0.00           H  
HETATM   61  H27 UNL     1      -1.860   0.188   4.034  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.918   0.862   1.686  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.048  -0.528   1.047  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.118   0.622   1.892  1.00  0.00           H  
HETATM   65  H31 UNL     1      -0.918   1.891   2.564  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.062   2.601   0.351  1.00  0.00           H  
HETATM   67  H33 UNL     1      -1.887   2.459   0.456  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.722  -1.563  -1.827  1.00  0.00           H  
HETATM   69  H35 UNL     1      -0.474  -0.180  -2.983  1.00  0.00           H  
HETATM   70  H36 UNL     1       1.589  -2.074  -1.701  1.00  0.00           H  
HETATM   71  H37 UNL     1       0.968  -2.207  -3.340  1.00  0.00           H  
HETATM   72  H38 UNL     1       3.048  -1.300  -3.671  1.00  0.00           H  
HETATM   73  H39 UNL     1       1.928   0.019  -3.967  1.00  0.00           H  
HETATM   74  H40 UNL     1       2.606   1.265  -1.994  1.00  0.00           H  
HETATM   75  H41 UNL     1       3.940   0.770  -3.012  1.00  0.00           H  
HETATM   76  H42 UNL     1       3.449  -0.734  -0.372  1.00  0.00           H  
HETATM   77  H43 UNL     1       4.545   0.622  -0.747  1.00  0.00           H  
HETATM   78  H44 UNL     1       4.463  -2.020  -2.308  1.00  0.00           H  
HETATM   79  H45 UNL     1       5.568  -0.647  -2.559  1.00  0.00           H  
HETATM   80  H46 UNL     1       6.567  -2.502  -1.112  1.00  0.00           H  
HETATM   81  H47 UNL     1       5.147  -2.337  -0.027  1.00  0.00           H  
HETATM   82  H48 UNL     1       7.183  -1.227   0.889  1.00  0.00           H  
HETATM   83  H49 UNL     1       5.858  -0.073   0.626  1.00  0.00           H  
HETATM   84  H50 UNL     1       8.298  -0.536  -1.173  1.00  0.00           H  
HETATM   85  H51 UNL     1       6.976   0.657  -1.530  1.00  0.00           H  
HETATM   86  H52 UNL     1       8.645   0.654   1.060  1.00  0.00           H  
HETATM   87  H53 UNL     1       7.372   1.808   0.620  1.00  0.00           H  
HETATM   88  H54 UNL     1       8.590   2.540  -1.357  1.00  0.00           H  
HETATM   89  H55 UNL     1       9.587   2.747   0.093  1.00  0.00           H  
HETATM   90  H56 UNL     1       9.855   0.515  -1.972  1.00  0.00           H  
HETATM   91  H57 UNL     1      10.912   1.922  -1.676  1.00  0.00           H  
HETATM   92  H58 UNL     1      10.406  -0.208   0.483  1.00  0.00           H  
HETATM   93  H59 UNL     1      11.514   1.171   0.567  1.00  0.00           H  
HETATM   94  H60 UNL     1      11.715  -1.038  -1.551  1.00  0.00           H  
HETATM   95  H61 UNL     1      12.800   0.399  -1.276  1.00  0.00           H  
HETATM   96  H62 UNL     1      13.144  -2.114  -0.026  1.00  0.00           H  
HETATM   97  H63 UNL     1      13.908  -0.568   0.427  1.00  0.00           H  
HETATM   98  H64 UNL     1      12.386  -1.006   1.237  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   48   49
CONECT    8    9   50   51
CONECT    9   10   52   53
CONECT   10   11   54   55
CONECT   11   12   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   62   63
CONECT   15   16   64   65
CONECT   16   17   66   67
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   80   81
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   96   97   98
END

HMDB0249838
     RDKit          3D
Cetyl palmitate
 98 97  0  0  0  0  0  0  0  0999 V2000
  -12.8215   -0.4320   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5048   -1.0884   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4420   -0.0409   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2954    0.8374    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2698    1.9217    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9082    1.4053   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3181    0.5236    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9536    0.1085    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.7756    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -0.0472    2.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -0.8599    3.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.4237    3.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.5059    3.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    0.2399    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.1483    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    1.8871    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    1.0235   -0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.1364   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.2123   -0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -0.7455   -2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -1.4099   -2.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -0.5994   -3.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.3454   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.2414   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.1838   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307   -1.7838   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601   -0.7302    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.0937   -0.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    1.1159    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110    1.9962   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    1.1907   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0255    0.4550   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310   -0.3333   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9269   -1.0709    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9171    0.5149   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6312   -1.1412   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9307   -0.1823    0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1774   -1.7324    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6775   -1.7616   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5249   -0.5783   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8147    0.5865   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2754    1.3346    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1055    0.2250    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3170    2.5760    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5968    2.5287   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256    2.2943   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8925    0.9275   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9085   -0.3639    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2363    1.1191    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3347    0.9962    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530   -0.4722   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0053   -1.6307    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458   -1.1670    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    0.0200    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    1.0165    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -1.7548    3.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -0.3046    4.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -2.1848    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -2.0649    4.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881   -1.1095    3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    0.1876    4.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.8619    1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.5278    1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    0.6221    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    1.8905    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.6012    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871    2.4586    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.5635   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.1803   -2.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.0743   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.2066   -3.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -1.2996   -3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.0189   -3.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    1.2647   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398    0.7701   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -0.7337   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    0.6217   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4627   -2.0200   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684   -0.6467   -2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -2.5025   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465   -2.3373   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.2266    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -0.0729    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977   -0.5360   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    0.6574   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.6537    1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722    1.8079    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5896    2.5396   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    2.7466    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8550    0.5148   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.9223   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061   -0.2084    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5144    1.1708    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7150   -1.0376   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003    0.3990   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1440   -2.1143   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9082   -0.5676    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3856   -1.0062    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 34 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cetyl palmitate	ChEBI
Hexadecanoic acid, hexadecyl ester	ChEBI
Hexadecanyl hexadecanoate	ChEBI
N-Hexadecanyl palmitate	ChEBI
N-Hexadecyl hexadecanoate	ChEBI
Palmitic acid palmityl ester	ChEBI
Palmitic acid, cetyl ester	ChEBI
WE(16:0/16:0)	ChEBI
Cetyl palmitic acid	Generator
Hexadecanoate, hexadecyl ester	Generator
Hexadecanyl hexadecanoic acid	Generator
N-Hexadecanyl palmitic acid	Generator
N-Hexadecyl hexadecanoic acid	Generator
Palmitate palmityl ester	Generator
Palmitate, cetyl ester	Generator
Ceryl palmitic acid	Generator
Palmitic acid, hexadecyl ester	MeSH

Chemical Formula

C₃₂H₆₄O₂

Average Molecular Weight

480.862

Monoisotopic Molecular Weight

480.490631301

IUPAC Name

hexadecyl hexadecanoate

Traditional Name

cetyl palmitate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI Key

PXDJXZJSCPSGGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

palmitate ester (CHEBI:75584 )
Wax monoesters (C13821 )
Wax monoesters (LMFA07010001 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.78	ALOGPS
logP	13.06	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	150.94 m³·mol⁻¹	ChemAxon
Polarizability	68.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.77	30932474
DeepCCS	[M-H]-	223.22	30932474
DeepCCS	[M-2H]-	256.423	30932474
DeepCCS	[M+Na]+	232.113	30932474
AllCCS	[M+H]+	247.3	32859911
AllCCS	[M+H-H2O]+	246.3	32859911
AllCCS	[M+NH4]+	248.3	32859911
AllCCS	[M+Na]+	248.6	32859911
AllCCS	[M-H]-	230.3	32859911
AllCCS	[M+Na-2H]-	233.0	32859911
AllCCS	[M+HCOO]-	236.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cetyl palmitate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	3620.2	Standard polar	33892256
Cetyl palmitate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	3401.1	Standard non polar	33892256
Cetyl palmitate	CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	3397.8	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 - Cetyl palmitate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-2596300000-691afb409996dd5773b4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetyl palmitate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Cetyl palmitate 10V, Positive-QTOF	splash10-001i-0061900000-9be36ebc410eb4d41e93	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 20V, Positive-QTOF	splash10-004i-2491200000-7654c06b712bdf2b4ebf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 40V, Positive-QTOF	splash10-004l-7980100000-db3b1816197e9e785b61	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 10V, Negative-QTOF	splash10-004r-0090700000-db22898f7d630bf8d144	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 20V, Negative-QTOF	splash10-0a4r-0090100000-29e068cc0e86af9e544f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 40V, Negative-QTOF	splash10-0a4u-4090000000-09d6ba0ffdab806b4517	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 10V, Positive-QTOF	splash10-001i-5030900000-d6806974e92b42b1c92c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 20V, Positive-QTOF	splash10-0c0u-9310300000-dd05c482caa426949b9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 40V, Positive-QTOF	splash10-0a4l-9100000000-b7ce2a8c1fe961ead498	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 10V, Negative-QTOF	splash10-004i-0020900000-ee09d2bfb5679cd645c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 20V, Negative-QTOF	splash10-004i-0080900000-95c12eb17e4f81aea86a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetyl palmitate 40V, Negative-QTOF	splash10-0a4r-1390000000-0c658bedfd5f1330cf67	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005402

KNApSAcK ID

Not Available

Chemspider ID

10427

KEGG Compound ID

C13821

BioCyc ID

CPD-14317

BiGG ID

Not Available

Wikipedia Link

Cetyl_palmitate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

75584

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1249691

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cetyl palmitate (HMDB0249838)

MOL for HMDB0249838 (Cetyl palmitate)

3D MOL for HMDB0249838 (Cetyl palmitate)

3D SDF for HMDB0249838 (Cetyl palmitate)

3D-SDF for HMDB0249838 (Cetyl palmitate)

PDB for HMDB0249838 (Cetyl palmitate)

3D PDB for HMDB0249838 (Cetyl palmitate)

SMILES for HMDB0249838 (Cetyl palmitate)

INCHI for HMDB0249838 (Cetyl palmitate)

Structure for HMDB0249838 (Cetyl palmitate)

3D Structure for HMDB0249838 (Cetyl palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra