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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:34:12 UTC

Update Date

2021-09-26 22:55:43 UTC

HMDB ID

HMDB0246554

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate

Description

4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. Based on a literature review a significant number of articles have been published on 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-o-methyl-12-o-tetradecanoylphorbol 13-acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate 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


  Mrv1652309112101342D          

 45 48  0  0  0  0            999 V2000
   -7.1434   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 45  1  0  0  0  0
M  END

HMDB0246554
     RDKit          3D
4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate
103106  0  0  0  0  0  0  0  0999 V2000
   11.8521   -0.9264    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3181   -0.7461    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 63  1  0
  9 64  1  0
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 11 67  1  0
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 40 98  1  0
 40 99  1  0
 40100  1  0
 44101  1  0
 44102  1  0
 44103  1  0
M  END


  Mrv1652309112101342D          

 45 48  0  0  0  0            999 V2000
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   -5.0000   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -7.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592   -9.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026   -7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -7.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -7.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -8.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3323  -10.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751   -9.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967   -9.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2761   -9.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9663   -6.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649   -6.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7487   -7.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -7.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -7.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -6.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2881   -9.9755    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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 17 36  1  0  0  0  0
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 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 19 44  1  0  0  0  0
 18 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246554

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(CC(CO)=CC2C2C(C)(C)C12OC(C)=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-30(40)44-33-25(3)36(42)28(31-34(5,6)37(31,33)45-26(4)39)21-27(23-38)22-35(43-7)29(36)20-24(2)32(35)41/h20-21,25,28-29,31,33,38,42H,8-19,22-23H2,1-7H3

> <INCHI_KEY>
VCWNAJUHTLWQQT-UHFFFAOYSA-N

> <FORMULA>
C37H58O8

> <MOLECULAR_WEIGHT>
630.863

> <EXACT_MASS>
630.413168828

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.39586370009447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl tetradecanoate

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
6.335285742

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.175274302870427

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.814541369462276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731617723769153

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
174.06950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246554
     RDKit          3D
4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate
103106  0  0  0  0  0  0  0  0999 V2000
   11.8521   -0.9264    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3181   -0.7461    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043   -1.9363    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9863    0.4496    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    1.6134   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    1.4618   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.3318   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.1839   -2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.0525   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2072    0.7604   -2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8316    0.9145   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    0.7562   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.3552    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.2545    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -0.5037    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0314    2.6581   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    2.8678   -2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    3.8972   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4294    3.0366    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7784    3.3382   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    3.3656   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.8406   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    4.6900   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353    4.2479   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    3.7461    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    3.7206    2.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    4.4247    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    2.7538    2.7077 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 22 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 17  1  0
 36 20  1  0
 41 37  1  0
 36 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 17 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 19 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 27 84  1  0
 27 85  1  0
 30 86  1  0
 30 87  1  0
 30 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 39 95  1  0
 39 96  1  0
 39 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 44101  1  0
 44102  1  0
 44103  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -13.334 -17.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.001 -16.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.667 -17.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.333 -16.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.000 -17.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.666 -16.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.332 -17.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.999 -16.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.665 -17.081   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.331 -16.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.002 -17.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.336 -16.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.670 -17.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.003 -16.311   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.003 -14.771   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.337 -17.081   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.671 -16.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.005 -17.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.338 -16.311   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.338 -14.771   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.542 -13.811   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.044 -14.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.712 -15.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.044 -16.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.542 -17.271   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.404 -18.805   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.820 -19.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.833 -18.250   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.367 -18.388   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.163 -20.912   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.582 -16.859   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.291 -15.492   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.004 -12.949   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.441 -11.516   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.005 -14.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.671 -14.771   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.671 -13.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.275 -12.580   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.805 -11.697   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.131 -14.771   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.361 -13.437   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.821 -13.437   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.681 -11.931   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.223 -17.847   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.005 -18.621   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19   45                                                  
CONECT   19   18   20   25   44                                             
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28   31                                             
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   24   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   24   32                                                       
CONECT   32   31                                                            
CONECT   33   22   34                                                       
CONECT   34   33                                                            
CONECT   35   20   36   37                                                  
CONECT   36   35   17   37   40                                             
CONECT   37   36   35   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   19                                                            
CONECT   45   18                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0246554
HETATM    1  C1  UNL     1      11.852  -0.926   0.950  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.318  -0.746   0.978  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.704  -1.936   1.632  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.244  -1.969   1.814  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.319  -1.972   0.686  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.280  -0.832  -0.254  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.986   0.450   0.463  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.956   1.613  -0.456  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.900   1.462  -1.520  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.531   1.332  -0.909  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.540   1.184  -2.051  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.111   1.053  -1.501  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.218   0.902  -2.684  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.207   0.760  -2.399  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.983   0.462  -3.369  1.00  0.00           O  
HETATM   16  O2  UNL     1      -0.832   0.914  -1.171  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.205   0.756  -0.971  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.403  -0.355   0.025  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.285  -0.254   1.046  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.754  -0.504   0.654  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.464  -0.723   2.049  1.00  0.00           O  
HETATM   22  C19 UNL     1      -4.562   0.750   0.672  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.934   0.653   1.158  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.863  -0.271   1.099  1.00  0.00           C  
HETATM   25  C22 UNL     1      -8.154   0.084   1.755  1.00  0.00           C  
HETATM   26  O4  UNL     1      -9.203   0.053   0.813  1.00  0.00           O  
HETATM   27  C23 UNL     1      -6.823  -1.589   0.477  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.571  -2.314   0.859  1.00  0.00           C  
HETATM   29  O5  UNL     1      -5.466  -2.463   2.204  1.00  0.00           O  
HETATM   30  C25 UNL     1      -6.452  -3.170   2.838  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.647  -3.572   0.069  1.00  0.00           C  
HETATM   32  O6  UNL     1      -5.946  -4.696   0.451  1.00  0.00           O  
HETATM   33  C27 UNL     1      -5.273  -3.140  -1.291  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.695  -3.791  -2.571  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.493  -2.074  -1.194  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.324  -1.767   0.222  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.417   1.396  -0.656  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.031   2.658  -1.139  1.00  0.00           C  
HETATM   39  C33 UNL     1      -3.893   2.868  -2.655  1.00  0.00           C  
HETATM   40  C34 UNL     1      -4.557   3.897  -0.478  1.00  0.00           C  
HETATM   41  C35 UNL     1      -2.944   1.934  -0.537  1.00  0.00           C  
HETATM   42  O7  UNL     1      -2.565   2.441   0.717  1.00  0.00           O  
HETATM   43  C36 UNL     1      -1.317   2.959   0.933  1.00  0.00           C  
HETATM   44  C37 UNL     1      -0.895   3.490   2.272  1.00  0.00           C  
HETATM   45  O8  UNL     1      -0.429   3.037   0.049  1.00  0.00           O  
HETATM   46  H1  UNL     1      12.232  -1.058   1.973  1.00  0.00           H  
HETATM   47  H2  UNL     1      12.295  -0.006   0.517  1.00  0.00           H  
HETATM   48  H3  UNL     1      12.026  -1.828   0.334  1.00  0.00           H  
HETATM   49  H4  UNL     1      10.114   0.178   1.562  1.00  0.00           H  
HETATM   50  H5  UNL     1      10.053  -0.579  -0.071  1.00  0.00           H  
HETATM   51  H6  UNL     1      10.183  -2.057   2.657  1.00  0.00           H  
HETATM   52  H7  UNL     1      10.026  -2.893   1.116  1.00  0.00           H  
HETATM   53  H8  UNL     1       7.964  -2.883   2.458  1.00  0.00           H  
HETATM   54  H9  UNL     1       7.983  -1.119   2.534  1.00  0.00           H  
HETATM   55  H10 UNL     1       7.466  -2.946   0.119  1.00  0.00           H  
HETATM   56  H11 UNL     1       6.264  -2.059   1.133  1.00  0.00           H  
HETATM   57  H12 UNL     1       8.089  -0.760  -0.954  1.00  0.00           H  
HETATM   58  H13 UNL     1       6.365  -1.051  -0.954  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.013   0.304   1.009  1.00  0.00           H  
HETATM   60  H15 UNL     1       7.790   0.630   1.213  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.755   2.569   0.074  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.972   1.725  -0.910  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.105   0.548  -2.110  1.00  0.00           H  
HETATM   64  H19 UNL     1       5.926   2.337  -2.231  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.499   0.397  -0.313  1.00  0.00           H  
HETATM   66  H21 UNL     1       4.239   2.207  -0.324  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.570   2.093  -2.665  1.00  0.00           H  
HETATM   68  H23 UNL     1       3.786   0.310  -2.663  1.00  0.00           H  
HETATM   69  H24 UNL     1       2.103   0.159  -0.850  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.859   1.955  -0.940  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.531  -0.029  -3.242  1.00  0.00           H  
HETATM   72  H27 UNL     1       1.332   1.767  -3.390  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.620   0.477  -1.983  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.144  -1.301  -0.553  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.628   0.291   1.958  1.00  0.00           H  
HETATM   76  H31 UNL     1      -0.393   0.248   0.667  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.014  -1.276   1.431  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.918  -1.546   2.132  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.059   1.417   1.454  1.00  0.00           H  
HETATM   80  H35 UNL     1      -6.327   1.546   1.709  1.00  0.00           H  
HETATM   81  H36 UNL     1      -8.440  -0.546   2.591  1.00  0.00           H  
HETATM   82  H37 UNL     1      -8.150   1.134   2.153  1.00  0.00           H  
HETATM   83  H38 UNL     1      -9.983   0.526   1.251  1.00  0.00           H  
HETATM   84  H39 UNL     1      -7.000  -1.578  -0.620  1.00  0.00           H  
HETATM   85  H40 UNL     1      -7.674  -2.225   0.870  1.00  0.00           H  
HETATM   86  H41 UNL     1      -6.576  -4.213   2.542  1.00  0.00           H  
HETATM   87  H42 UNL     1      -7.447  -2.645   2.852  1.00  0.00           H  
HETATM   88  H43 UNL     1      -6.159  -3.188   3.936  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.017  -2.976  -3.273  1.00  0.00           H  
HETATM   90  H45 UNL     1      -6.508  -4.501  -2.426  1.00  0.00           H  
HETATM   91  H46 UNL     1      -4.793  -4.241  -3.072  1.00  0.00           H  
HETATM   92  H47 UNL     1      -4.082  -1.573  -2.030  1.00  0.00           H  
HETATM   93  H48 UNL     1      -3.546  -2.549   0.554  1.00  0.00           H  
HETATM   94  H49 UNL     1      -4.630   0.637  -1.452  1.00  0.00           H  
HETATM   95  H50 UNL     1      -4.778   3.338  -3.088  1.00  0.00           H  
HETATM   96  H51 UNL     1      -2.931   3.366  -2.907  1.00  0.00           H  
HETATM   97  H52 UNL     1      -3.815   1.841  -3.117  1.00  0.00           H  
HETATM   98  H53 UNL     1      -3.782   4.690  -0.593  1.00  0.00           H  
HETATM   99  H54 UNL     1      -5.435   4.248  -1.074  1.00  0.00           H  
HETATM  100  H55 UNL     1      -4.817   3.746   0.580  1.00  0.00           H  
HETATM  101  H56 UNL     1      -1.759   3.721   2.896  1.00  0.00           H  
HETATM  102  H57 UNL     1      -0.298   4.425   2.102  1.00  0.00           H  
HETATM  103  H58 UNL     1      -0.189   2.754   2.708  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   41   73
CONECT   18   19   20   74
CONECT   19   75   76   77
CONECT   20   21   22   36
CONECT   21   78
CONECT   22   23   37   79
CONECT   23   24   24   80
CONECT   24   25   27
CONECT   25   26   81   82
CONECT   26   83
CONECT   27   28   84   85
CONECT   28   29   31   36
CONECT   29   30
CONECT   30   86   87   88
CONECT   31   32   32   33
CONECT   33   34   35   35
CONECT   34   89   90   91
CONECT   35   36   92
CONECT   36   93
CONECT   37   38   41   94
CONECT   38   39   40   41
CONECT   39   95   96   97
CONECT   40   98   99  100
CONECT   41   42
CONECT   42   43
CONECT   43   44   45   45
CONECT   44  101  102  103
END

HMDB0246554
     RDKit          3D
4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate
103106  0  0  0  0  0  0  0  0999 V2000
   11.8521   -0.9264    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3181   -0.7461    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043   -1.9363    1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441   -1.9694    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191   -1.9717    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805   -0.8325   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863    0.4496    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    1.6134   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    1.4618   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    1.3318   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.1839   -2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.0525   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    0.9023   -2.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    0.7604   -2.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.4625   -3.3690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    0.9145   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    0.7562   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.3552    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.2545    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -0.5037    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.7231    2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    0.7497    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9344    0.6528    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   -0.2715    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1541    0.0839    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2029    0.0535    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8233   -1.5890    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5706   -2.3135    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664   -2.4630    2.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519   -3.1703    2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465   -3.5718    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -4.6957    0.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725   -3.1398   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6949   -3.7914   -2.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -2.0744   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -1.7666    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    1.3957   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    2.6581   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928    2.8678   -2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    3.8972   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441    1.9335   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    2.4408    0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    2.9590    0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    3.4896    2.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    3.0366    0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2318   -1.0583    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2945   -0.0062    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0260   -1.8278    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1139    0.1778    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530   -0.5786   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1829   -2.0571    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0257   -2.8935    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2641   -2.0593    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.7599   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0127    0.3044    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    0.6304    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    2.5689    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9719    1.7252   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    0.5482   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262    2.3371   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    0.3974   -0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    2.2074   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    2.0929   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.3101   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.1590   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    1.9546   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -0.0294   -3.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    1.7674   -3.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    0.4773   -1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.3010   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.2908    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    0.2484    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -1.2760    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -1.5463    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    1.4173    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265    1.5457    1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4404   -0.5458    2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496    1.1342    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9834    0.5262    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005   -1.5779   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6738   -2.2248    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -4.2126    2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -2.6445    2.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592   -3.1881    3.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0165   -2.9760   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080   -4.5012   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -4.2411   -3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7784    3.3382   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    3.3656   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152    1.8406   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    4.6900   -0.5926 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
4-O-Methyl-12-O-tetradecanoylphorbol 13-acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₈

Average Molecular Weight

630.863

Monoisotopic Molecular Weight

630.413168828

IUPAC Name

13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl tetradecanoate

Traditional Name

13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(CC(CO)=CC2C2C(C)(C)C12OC(C)=O)OC

InChI Identifier

InChI=1S/C37H58O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-30(40)44-33-25(3)36(42)28(31-34(5,6)37(31,33)45-26(4)39)21-27(23-38)22-35(43-7)29(36)20-24(2)32(35)41/h20-21,25,28-29,31,33,38,42H,8-19,22-23H2,1-7H3

InChI Key

VCWNAJUHTLWQQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Tigliane diterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Ketone
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	6.2	ALOGPS
logP	6.34	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	174.07 m³·mol⁻¹	ChemAxon
Polarizability	74.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	283.624	30932474
DeepCCS	[M+Na]+	259.048	30932474
AllCCS	[M+H]+	242.8	32859911
AllCCS	[M+H-H2O]+	242.1	32859911
AllCCS	[M+NH4]+	243.4	32859911
AllCCS	[M+Na]+	243.6	32859911
AllCCS	[M-H]-	232.7	32859911
AllCCS	[M+Na-2H]-	237.2	32859911
AllCCS	[M+HCOO]-	242.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(CC(CO)=CC2C2C(C)(C)C12OC(C)=O)OC	4230.0	Standard polar	33892256
4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(CC(CO)=CC2C2C(C)(C)C12OC(C)=O)OC	4045.9	Standard non polar	33892256
4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(CC(CO)=CC2C2C(C)(C)C12OC(C)=O)OC	3959.4	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 - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate 10V, Positive-QTOF	splash10-00e9-0000096000-a01e7f826bd4627b6e15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate 20V, Positive-QTOF	splash10-001i-0001179000-e341fbc62a789ecfe296	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate 40V, Positive-QTOF	splash10-056u-9100411000-1a5ad6553323166e14db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate 10V, Negative-QTOF	splash10-004i-0010049000-e7d3db5fce32907eb2ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate 20V, Negative-QTOF	splash10-004i-2000029000-31ebb31cfde1b029f1c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate 40V, Negative-QTOF	splash10-004i-5950254000-dd21796226ac033f72d2	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

484903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

557801

PDB ID

Not Available

ChEBI ID

Not Available

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

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 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate (HMDB0246554)

MOL for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

3D MOL for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

3D SDF for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

3D-SDF for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

PDB for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

3D PDB for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

SMILES for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

INCHI for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

Structure for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

3D Structure for HMDB0246554 (4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra