NP-MRD: Showing NP-Card for cholesteryl pentadecanoate (NP0156394)

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Record Information

Version

2.0

Created at

2022-09-02 13:35:51 UTC

Updated at

2022-09-02 13:35:51 UTC

NP-MRD ID

NP0156394

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cholesteryl pentadecanoate

Description

Cholesteryl pentadecanoate, also known as 15:0 Cholesteryl ester or ce(15:0), Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. cholesteryl pentadecanoate is found in Solanum lycopersicum. Based on a literature review very few articles have been published on cholesteryl pentadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215352D          

 44 47  0  0  1  0            999 V2000
   -8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1839  -12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8873  -14.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078  -14.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433  -13.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8503  -13.1680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4023  -13.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052  -12.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9122  -12.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672  -11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9741  -11.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291  -10.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262  -11.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    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  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 23 44  1  0  0  0  0
 18 44  1  0  0  0  0
M  END

     RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
   14.3676   -0.7439    1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    0.1594    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2942   -0.6647   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8888    0.2199   -1.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2169   -0.4644   -3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0018   -1.2473   -2.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791   -0.6418   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8751   -0.1149   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5141    0.4575   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    1.5522   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8573    2.3044   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.5480   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1287   -0.0640    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    0.8681    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    2.1064    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5477    1.2466    0.7998 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0398   -1.1374    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 23 44  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 44 18  1  0
 23 21  1  0
 26 27  1  0
 32 30  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 18 74  1  1
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
 27 86  1  1
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 31 91  1  0
 31 92  1  0
 31 93  1  0
 35 99  1  1
 34 97  1  0
 34 98  1  0
 33 95  1  0
 33 96  1  0
 32 94  1  1
 26 85  1  6
 25 83  1  0
 25 84  1  0
 24 82  1  0
 44117  1  0
 44118  1  0
 36100  1  6
 37101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 42113  1  0
 43114  1  0
 43115  1  0
 43116  1  0
M  END


  Mrv1652309022215352D          

 44 47  0  0  1  0            999 V2000
   -8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1839  -12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8873  -14.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078  -14.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433  -13.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8503  -13.1680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4023  -13.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052  -12.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9122  -12.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672  -11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9741  -11.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291  -10.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262  -11.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    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  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 23 44  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1

> <INCHI_KEY>
BDBPUUADYAQHAV-VUFYKUQQSA-N

> <FORMULA>
C42H74O2

> <MOLECULAR_WEIGHT>
611.052

> <EXACT_MASS>
610.568881623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.26059356105515

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl pentadecanoate

> <ALOGPS_LOGP>
10.43

> <JCHEM_LOGP>
13.589374268

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
189.60690000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004 -20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667 -21.560   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.410 -23.244   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.990 -26.146   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.521 -26.307   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.148 -24.900   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.654 -24.580   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.684 -25.725   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.130 -23.116   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.636 -22.795   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.112 -21.331   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.618 -21.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.094 -19.546   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.649 -22.155   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335 -21.560   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   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   35                                             
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
15:0 Cholesteryl ester	ChEBI
CE(15:0)	ChEBI
Cholesteryl pentadecanoic acid	Generator

Chemical Formula

C₄₂H₇₄O₂

Average Mass

611.0520 Da

Monoisotopic Mass

610.56888 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C

InChI Identifier

InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1

InChI Key

BDBPUUADYAQHAV-VUFYKUQQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum lycopersicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

cholesterol ester (CHEBI:84318 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	10.43	ALOGPS
logS	-8	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23621038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57301735

PDB ID

Not Available

ChEBI ID

84318

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cholesteryl pentadecanoate (NP0156394)

MOL for NP0156394 (cholesteryl pentadecanoate)

3D MOL for NP0156394 (cholesteryl pentadecanoate)

3D SDF for NP0156394 (cholesteryl pentadecanoate)

3D-SDF for NP0156394 (cholesteryl pentadecanoate)

PDB for NP0156394 (cholesteryl pentadecanoate)

3D PDB for NP0156394 (cholesteryl pentadecanoate)

SMILES for NP0156394 (cholesteryl pentadecanoate)

INCHI for NP0156394 (cholesteryl pentadecanoate)

Structure for NP0156394 (cholesteryl pentadecanoate)

3D Structure for NP0156394 (cholesteryl pentadecanoate)