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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:54:45 UTC

Update Date

2019-07-23 07:14:06 UTC

HMDB ID

HMDB0060338

Secondary Accession Numbers

HMDB0062280
HMDB60338
HMDB62280

Metabolite Identification

Common Name

11-cis-Retinyl palmitate

Description

11-cis-Retinyl palmitate, also known as 11-cis-retinyl hexadecanoate, belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. 11-cis-Retinyl palmitate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652307131800542D          

 38 38  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  1  2  0  0  0  0
 18  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 23  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 16  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 15 14  2  0  0  0  0
 25 21  1  0  0  0  0
 23 21  1  0  0  0  0
 22 21  2  0  0  0  0
 24 28  1  0  0  0  0
 24 25  1  0  0  0  0
 37 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 29 28  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0060338
     RDKit          3D
11-cis-Retinyl palmitate
 98 98  0  0  0  0  0  0  0  0999 V2000
   11.9200   -3.9817   -2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6345   -3.1633   -2.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369   -2.5141   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689   -1.6475   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065   -1.0603    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945   -0.2235    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325    1.0188    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    1.0265   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.1161   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.6031   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -0.2853   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    0.0638   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    0.0394    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    0.9152    2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    2.3913    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    2.8381    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    3.0535    3.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    3.0490    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    3.4843    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    2.5887    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    1.9760    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    2.2597    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.1021    2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    0.4525    2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.4687    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -0.2543    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -1.0673    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -0.1936    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -0.8532    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9345   -0.8997   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0176   -1.6802   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0817   -2.4257    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1143   -1.8518   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3560   -0.5584   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0965   -0.0546   -2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8369   -0.1386   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206   -0.8313   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3070    1.2807   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7045   -5.0607   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3342   -3.8271   -3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6528   -3.6632   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721   -3.8782   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5635   -2.4292   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938   -1.8325   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6558   -3.3187   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -2.3377   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -0.9140   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7020   -1.8756    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -0.4432    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299    0.0936    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359   -0.8440    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278    1.7524    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419    1.5420    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3877    0.9893   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    2.1069   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1933   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -0.9326   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    0.5388    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.6340   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -1.3622   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.2643   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.6647   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    1.0628   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.2093    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -1.0196    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    0.7559    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    0.6298    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.5190    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    3.0272    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    3.8719    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    4.4502    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    2.3861    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    2.8844    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    2.8584   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    1.3306   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    0.9728    3.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -0.1841    3.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    1.0250    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135   -2.1504    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3015   -0.9606    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7315   -0.7579    3.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    0.3834   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1155   -1.4738    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2134   -3.1250    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9679   -3.1168    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1864   -1.7739    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0314   -2.0921   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9455   -2.7069   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7628    0.1923   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1183   -0.6393   -2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2855    1.0541   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9907   -0.5491   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9681   -0.3486   -3.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139   -0.6823   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0740   -1.8980   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3554    1.4513   -1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0361    1.9637   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4040    1.5967   -0.4056 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 30  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  0
 24 77  1  0
 25 78  1  0
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
M  END


  Mrv1652307131800542D          

 38 38  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  1  2  0  0  0  0
 18  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 23  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 16  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 15 14  2  0  0  0  0
 25 21  1  0  0  0  0
 23 21  1  0  0  0  0
 22 21  2  0  0  0  0
 24 28  1  0  0  0  0
 24 25  1  0  0  0  0
 37 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 29 28  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 35  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060338

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+

> <INCHI_KEY>
VYGQUTWHTHXGQB-SXFSSFKVSA-N

> <FORMULA>
C36H60O2

> <MOLECULAR_WEIGHT>
524.8604

> <EXACT_MASS>
524.459331164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.42874696542275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate

> <ALOGPS_LOGP>
10.12

> <JCHEM_LOGP>
11.615147075333335

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04338460696517

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
171.5148

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-cis-retinyl palmitate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060338
     RDKit          3D
11-cis-Retinyl palmitate
 98 98  0  0  0  0  0  0  0  0999 V2000
   11.9200   -3.9817   -2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6345   -3.1633   -2.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369   -2.5141   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689   -1.6475   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065   -1.0603    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945   -0.2235    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325    1.0188    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    1.0265   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2551    0.6031   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -0.2853   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2704    3.4843    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8128    0.4525    2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.4687    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0176   -1.6802   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0817   -2.4257    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8369   -0.1386   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6558   -3.3187   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7020   -1.8756    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -0.4432    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299    0.0936    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4359   -0.8440    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278    1.7524    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2419    1.5420    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3877    0.9893   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548    2.1069   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.1933   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957   -0.9326   -1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    0.5388    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0252    1.6340   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -1.3622   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.2643   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.6647   -0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    1.0628   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686    0.2093    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -1.0196    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    0.7559    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999    0.6298    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.5190    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    3.0272    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    3.8719    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627    4.4502    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0135   -2.1504    2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1155   -1.4738    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2134   -3.1250    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1864   -1.7739    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0314   -2.0921   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 98  1  0
M  END

HEADER    PROTEIN                                 13-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-18         0                                  
HETATM    1  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.770   2.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.770   2.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.671  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.671  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
CONECT    1   15    2    6                                                  
CONECT    2    1   18    3                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1   19   20                                             
CONECT    7   23    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15    1   14                                                       
CONECT   16    9                                                            
CONECT   17   13                                                            
CONECT   18    2                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21   25   23   22                                                  
CONECT   22   21                                                            
CONECT   23    7   21                                                       
CONECT   24   28   25                                                       
CONECT   25   21   24                                                       
CONECT   26   37   27                                                       
CONECT   27   26   30                                                       
CONECT   28   24   29                                                       
CONECT   29   28   32                                                       
CONECT   30   27   31                                                       
CONECT   31   30   35                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   36                                                       
CONECT   35   31   36                                                       
CONECT   36   34   35                                                       
CONECT   37   26   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

COMPND    HMDB0060338
HETATM    1  C1  UNL     1      11.920  -3.982  -2.708  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.635  -3.163  -2.601  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.637  -2.514  -1.255  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.369  -1.648  -1.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.506  -1.060   0.315  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.395  -0.224   0.790  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.033   1.019   0.103  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.608   1.026  -1.305  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.440   0.116  -1.561  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.255   0.603  -0.700  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.085  -0.285  -0.952  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.845   0.064  -0.235  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.753   0.039   1.222  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.582   0.915   2.067  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.402   2.391   1.759  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.004   2.838   1.971  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.626   3.053   3.175  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.061   3.049   1.003  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.270   3.484   1.310  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.019   2.589   2.153  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.172   1.976   1.854  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.706   2.260   0.519  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.708   1.102   2.874  1.00  0.00           C  
HETATM   24  C22 UNL     1      -3.813   0.453   2.825  1.00  0.00           C  
HETATM   25  C23 UNL     1      -4.744   0.469   1.753  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.864  -0.254   1.847  1.00  0.00           C  
HETATM   27  C25 UNL     1      -6.184  -1.067   3.008  1.00  0.00           C  
HETATM   28  C26 UNL     1      -6.795  -0.194   0.699  1.00  0.00           C  
HETATM   29  C27 UNL     1      -7.913  -0.853   0.688  1.00  0.00           C  
HETATM   30  C28 UNL     1      -8.935  -0.900  -0.351  1.00  0.00           C  
HETATM   31  C29 UNL     1     -10.018  -1.680  -0.135  1.00  0.00           C  
HETATM   32  C30 UNL     1     -10.082  -2.426   1.142  1.00  0.00           C  
HETATM   33  C31 UNL     1     -11.114  -1.852  -1.107  1.00  0.00           C  
HETATM   34  C32 UNL     1     -11.356  -0.558  -1.795  1.00  0.00           C  
HETATM   35  C33 UNL     1     -10.096  -0.055  -2.405  1.00  0.00           C  
HETATM   36  C34 UNL     1      -8.837  -0.139  -1.611  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.821  -0.831  -2.551  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.307   1.281  -1.437  1.00  0.00           C  
HETATM   39  H1  UNL     1      11.704  -5.061  -2.588  1.00  0.00           H  
HETATM   40  H2  UNL     1      12.334  -3.827  -3.743  1.00  0.00           H  
HETATM   41  H3  UNL     1      12.653  -3.663  -1.929  1.00  0.00           H  
HETATM   42  H4  UNL     1       9.772  -3.878  -2.659  1.00  0.00           H  
HETATM   43  H5  UNL     1      10.564  -2.429  -3.427  1.00  0.00           H  
HETATM   44  H6  UNL     1      11.494  -1.832  -1.182  1.00  0.00           H  
HETATM   45  H7  UNL     1      10.656  -3.319  -0.484  1.00  0.00           H  
HETATM   46  H8  UNL     1       8.497  -2.338  -1.121  1.00  0.00           H  
HETATM   47  H9  UNL     1       9.421  -0.914  -1.838  1.00  0.00           H  
HETATM   48  H10 UNL     1       9.702  -1.876   1.089  1.00  0.00           H  
HETATM   49  H11 UNL     1      10.458  -0.443   0.402  1.00  0.00           H  
HETATM   50  H12 UNL     1       8.630   0.094   1.878  1.00  0.00           H  
HETATM   51  H13 UNL     1       7.436  -0.844   0.930  1.00  0.00           H  
HETATM   52  H14 UNL     1       8.928   1.752   0.198  1.00  0.00           H  
HETATM   53  H15 UNL     1       7.242   1.542   0.709  1.00  0.00           H  
HETATM   54  H16 UNL     1       8.388   0.989  -2.084  1.00  0.00           H  
HETATM   55  H17 UNL     1       7.155   2.107  -1.458  1.00  0.00           H  
HETATM   56  H18 UNL     1       6.129   0.193  -2.632  1.00  0.00           H  
HETATM   57  H19 UNL     1       6.596  -0.933  -1.308  1.00  0.00           H  
HETATM   58  H20 UNL     1       5.579   0.539   0.331  1.00  0.00           H  
HETATM   59  H21 UNL     1       5.025   1.634  -1.013  1.00  0.00           H  
HETATM   60  H22 UNL     1       4.382  -1.362  -0.778  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.928  -0.264  -2.086  1.00  0.00           H  
HETATM   62  H24 UNL     1       2.045  -0.665  -0.638  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.440   1.063  -0.617  1.00  0.00           H  
HETATM   64  H26 UNL     1       1.669   0.209   1.527  1.00  0.00           H  
HETATM   65  H27 UNL     1       2.916  -1.020   1.600  1.00  0.00           H  
HETATM   66  H28 UNL     1       3.134   0.756   3.143  1.00  0.00           H  
HETATM   67  H29 UNL     1       4.600   0.630   2.206  1.00  0.00           H  
HETATM   68  H30 UNL     1       3.591   2.519   0.667  1.00  0.00           H  
HETATM   69  H31 UNL     1       4.053   3.027   2.370  1.00  0.00           H  
HETATM   70  H32 UNL     1      -0.788   3.872   0.449  1.00  0.00           H  
HETATM   71  H33 UNL     1      -0.063   4.450   1.955  1.00  0.00           H  
HETATM   72  H34 UNL     1      -0.583   2.386   3.175  1.00  0.00           H  
HETATM   73  H35 UNL     1      -3.607   2.884   0.494  1.00  0.00           H  
HETATM   74  H36 UNL     1      -1.981   2.858  -0.133  1.00  0.00           H  
HETATM   75  H37 UNL     1      -2.877   1.331  -0.107  1.00  0.00           H  
HETATM   76  H38 UNL     1      -2.083   0.973   3.821  1.00  0.00           H  
HETATM   77  H39 UNL     1      -4.018  -0.184   3.729  1.00  0.00           H  
HETATM   78  H40 UNL     1      -4.670   1.025   0.837  1.00  0.00           H  
HETATM   79  H41 UNL     1      -6.014  -2.150   2.798  1.00  0.00           H  
HETATM   80  H42 UNL     1      -7.302  -0.961   3.215  1.00  0.00           H  
HETATM   81  H43 UNL     1      -5.732  -0.758   3.957  1.00  0.00           H  
HETATM   82  H44 UNL     1      -6.533   0.383  -0.150  1.00  0.00           H  
HETATM   83  H45 UNL     1      -8.115  -1.474   1.589  1.00  0.00           H  
HETATM   84  H46 UNL     1      -9.213  -3.125   1.234  1.00  0.00           H  
HETATM   85  H47 UNL     1     -10.968  -3.117   1.094  1.00  0.00           H  
HETATM   86  H48 UNL     1     -10.186  -1.774   2.016  1.00  0.00           H  
HETATM   87  H49 UNL     1     -12.031  -2.092  -0.506  1.00  0.00           H  
HETATM   88  H50 UNL     1     -10.946  -2.707  -1.790  1.00  0.00           H  
HETATM   89  H51 UNL     1     -11.763   0.192  -1.091  1.00  0.00           H  
HETATM   90  H52 UNL     1     -12.118  -0.639  -2.607  1.00  0.00           H  
HETATM   91  H53 UNL     1     -10.285   1.054  -2.623  1.00  0.00           H  
HETATM   92  H54 UNL     1      -9.991  -0.549  -3.431  1.00  0.00           H  
HETATM   93  H55 UNL     1      -7.968  -0.349  -3.523  1.00  0.00           H  
HETATM   94  H56 UNL     1      -6.814  -0.682  -2.191  1.00  0.00           H  
HETATM   95  H57 UNL     1      -8.074  -1.898  -2.659  1.00  0.00           H  
HETATM   96  H58 UNL     1      -7.355   1.451  -1.947  1.00  0.00           H  
HETATM   97  H59 UNL     1      -9.036   1.964  -1.999  1.00  0.00           H  
HETATM   98  H60 UNL     1      -8.404   1.597  -0.406  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   42   43
CONECT    3    4   44   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8   52   53
CONECT    8    9   54   55
CONECT    9   10   56   57
CONECT   10   11   58   59
CONECT   11   12   60   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   66   67
CONECT   15   16   68   69
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   70   71
CONECT   20   21   21   72
CONECT   21   22   23
CONECT   22   73   74   75
CONECT   23   24   24   76
CONECT   24   25   77
CONECT   25   26   26   78
CONECT   26   27   28
CONECT   27   79   80   81
CONECT   28   29   29   82
CONECT   29   30   83
CONECT   30   31   31   36
CONECT   31   32   33
CONECT   32   84   85   86
CONECT   33   34   87   88
CONECT   34   35   89   90
CONECT   35   36   91   92
CONECT   36   37   38
CONECT   37   93   94   95
CONECT   38   96   97   98
END

HMDB0060338
     RDKit          3D
11-cis-Retinyl palmitate
 98 98  0  0  0  0  0  0  0  0999 V2000
   11.9200   -3.9817   -2.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6345   -3.1633   -2.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369   -2.5141   -1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3689   -1.6475   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065   -1.0603    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945   -0.2235    0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0325    1.0188    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    1.0265   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4401    0.1161   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    0.6031   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854   -0.2853   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    0.0638   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529    0.0394    1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    0.9152    2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021    2.3913    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    2.8381    1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256    3.0535    3.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    3.0490    1.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    3.4843    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189    2.5887    2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    1.9760    1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    2.2597    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.1021    2.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128    0.4525    2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    0.4687    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8644   -0.2543    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -1.0673    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7948   -0.1936    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9132   -0.8532    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9345   -0.8997   -0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0176   -1.6802   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0817   -2.4257    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1143   -1.8518   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3560   -0.5584   -1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0965   -0.0546   -2.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8369   -0.1386   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206   -0.8313   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3070    1.2807   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7045   -5.0607   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3342   -3.8271   -3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6528   -3.6632   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721   -3.8782   -2.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5635   -2.4292   -3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938   -1.8325   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6558   -3.3187   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -2.3377   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4209   -0.9140   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7020   -1.8756    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-cis-Retinyl hexadecanoate	ChEBI
11-cis-Retinyl hexadecanoic acid	Generator
11-cis-Retinyl palmitic acid	Generator

Chemical Formula

C₃₆H₆₀O₂

Average Molecular Weight

524.8604

Monoisotopic Molecular Weight

524.459331164

IUPAC Name

(2E,4Z,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl hexadecanoate

Traditional Name

11-cis-retinyl palmitate

CAS Registry Number

51249-33-3

SMILES

CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+

InChI Key

VYGQUTWHTHXGQB-SXFSSFKVSA-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
Retinoid skeleton
Diterpenoid
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 homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

retinyl palmitate (CHEBI:16254 )
Retinoids (C03455 )
Retinoids (LMPR01090052 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060338)

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
Water Solubility	8.1e-05 g/L	ALOGPS
logP	10.12	ALOGPS
logP	11.62	ChemAxon
logS	-6.8	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	21	ChemAxon
Refractivity	171.51 m³·mol⁻¹	ChemAxon
Polarizability	69.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.805	31661259
DarkChem	[M-H]-	238.376	31661259
DeepCCS	[M+H]+	246.536	30932474
DeepCCS	[M-H]-	244.14	30932474
DeepCCS	[M-2H]-	277.023	30932474
DeepCCS	[M+Na]+	253.014	30932474
AllCCS	[M+H]+	240.9	32859911
AllCCS	[M+H-H2O]+	239.9	32859911
AllCCS	[M+NH4]+	241.9	32859911
AllCCS	[M+Na]+	242.2	32859911
AllCCS	[M-H]-	215.6	32859911
AllCCS	[M+Na-2H]-	220.4	32859911
AllCCS	[M+HCOO]-	225.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-cis-Retinyl palmitate	CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C	4434.3	Standard polar	33892256
11-cis-Retinyl palmitate	CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C	3730.3	Standard non polar	33892256
11-cis-Retinyl palmitate	CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C	3967.8	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 - 11-cis-Retinyl palmitate GC-MS (Non-derivatized) - 70eV, Positive	splash10-07vr-6590330000-c4a001ec8772bbd8b673	2017-09-20	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 - 11-cis-Retinyl palmitate 10V, Positive-QTOF	splash10-00p0-0491040000-c8a67fd69e259a36e93f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 20V, Positive-QTOF	splash10-00li-3960000000-70ca5c3efbf40f8f5ea0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 40V, Positive-QTOF	splash10-001r-4910200000-144f35be46c93e2dabae	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 10V, Negative-QTOF	splash10-00dr-0090060000-d5d329dcb92a78669524	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 20V, Negative-QTOF	splash10-0a4r-0090000000-70a2377fe27466902ed9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 40V, Negative-QTOF	splash10-0a4u-2090000000-1ce0ef84e65a72b91a2c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 10V, Positive-QTOF	splash10-00or-0970350000-ae98e4da36c7fef49b01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 20V, Positive-QTOF	splash10-00kr-1960010000-e463420790c3679b3761	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 40V, Positive-QTOF	splash10-01b9-3930000000-2209374e0a45d158da93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 10V, Negative-QTOF	splash10-00di-0060090000-71bf924b1d2a2be5b8a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 20V, Negative-QTOF	splash10-0a4i-0090010000-91666b90277e61ac3969	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-cis-Retinyl palmitate 40V, Negative-QTOF	splash10-0a4l-9870000000-8e1a1ac617c6db688b0b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4573590

KEGG Compound ID

C03455

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5459829

PDB ID

Not Available

ChEBI ID

16254

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Diacylglycerol O-acyltransferase 1

General function:: Involved in diacylglycerol O-acyltransferase activity
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. In liver, plays a role in esterifying exogenous fatty acids to glycerol. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders.
Gene Name:: DGAT1
Uniprot ID:: O75907
Molecular weight:: 55277.735

Reactions

Palmityl-CoA + 11-cis-Retinol → Coenzyme A + 11-cis-Retinyl palmitate	details

Enzyme Details

2. Lecithin retinol acyltransferase

General function:: Involved in phosphatidylcholine-retinol O-acyltransfera
Specific function:: Transfers the acyl group from the sn-1 position of phosphatidylcholine to all-trans retinol, producing all-trans retinyl esters. Retinyl esters are storage forms of vitamin A. LRAT plays a critical role in vision. It provides the all-trans retinyl ester substrates for the isomerohydrolase which processes the esters into 11-cis-retinol in the retinal pigment epithelium; due to a membrane-associated alcohol dehydrogenase, 11 cis-retinol is oxidized and converted into 11-cis-retinaldehyde which is the chromophore for rhodopsin and the cone photopigments.
Gene Name:: LRAT
Uniprot ID:: O95237
Molecular weight:: 25702.635

Reactions

Palmitoylphosphatidylcholine + 11-cis-Retinol → 11-cis-Retinyl palmitate + 2-Acyl-sn-glycero-3-phosphocholine	details

Showing metabocard for 11-cis-Retinyl palmitate (HMDB0060338)

MOL for HMDB0060338 (11-cis-Retinyl palmitate)

3D MOL for HMDB0060338 (11-cis-Retinyl palmitate)

3D SDF for HMDB0060338 (11-cis-Retinyl palmitate)

3D-SDF for HMDB0060338 (11-cis-Retinyl palmitate)

PDB for HMDB0060338 (11-cis-Retinyl palmitate)

3D PDB for HMDB0060338 (11-cis-Retinyl palmitate)

SMILES for HMDB0060338 (11-cis-Retinyl palmitate)

INCHI for HMDB0060338 (11-cis-Retinyl palmitate)

Structure for HMDB0060338 (11-cis-Retinyl palmitate)

3D Structure for HMDB0060338 (11-cis-Retinyl palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions