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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:55:05 UTC

Update Date

2021-10-01 22:50:57 UTC

HMDB ID

HMDB0256455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phorbol myristate

Description

1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl tetradecanoate belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. Based on a literature review very few articles have been published on 1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl tetradecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phorbol myristate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phorbol myristate 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


  Mrv1652309112118552D          

 41 44  0  0  0  0            999 V2000
   -2.8095  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -9.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931  -10.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201   -9.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951   -9.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -9.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -9.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -9.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4465   -9.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348   -8.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165   -9.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9781  -10.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3733  -10.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451  -11.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201  -11.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076  -11.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576  -11.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155  -11.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201  -11.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392  -11.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6987  -10.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472  -10.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1004  -11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6734   -9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578   -7.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1257   -7.6493    0.0000 O   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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 26 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0256455
     RDKit          3D
Phorbol myristate
 95 98  0  0  0  0  0  0  0  0999 V2000
   10.8343   -2.4394   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   -1.4231   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913   -0.2444   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    0.4758   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480    1.6281   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    1.2084   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    2.4583   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    2.1619   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.2271    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.9411    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    0.3329   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    0.0284   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    1.2847    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    0.9973    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    1.4819   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.2040    1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.1197    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    1.0762    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    1.0686    2.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    1.3765    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.5631    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    0.1423    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197   -0.0659    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.9138   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225   -2.2201   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -2.4648   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -3.8957   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -4.2040   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -1.4636   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175   -0.3644   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325   -0.8011    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520    0.5783   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    0.7308   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    1.2376   -2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4867    1.8041   -3.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717    1.2487   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    0.5930   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -1.1052    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.4979    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -1.9157    2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -2.3560    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3975   -2.0596   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   -2.5684   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -3.3584   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -1.0514   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6597   -1.9180   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -0.6832   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0817    0.4586   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2001   -0.2572    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543    0.8558   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387    2.1525    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    2.3582   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868    0.5468    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.7423   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268    3.1283   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    3.0196    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    3.1238   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.6880   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    0.2998    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    1.7574    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.2312    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    1.8706    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    0.9694   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.6263   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.7481    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.4683   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    2.0443   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    1.5979    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    2.0329    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    1.9157    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    1.6747   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    2.2465    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    3.2506    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    3.1174    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.2213    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -0.5419   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -3.1084    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5827   -4.0313   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -4.5215   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -3.7193   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -0.9538   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9908   -1.9307   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521   -1.6473    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3742    1.0374   -4.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5426    2.1812   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    2.6702   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604    1.6794   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246    1.3889    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.5095   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -2.4506    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -1.1408    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -2.7369    3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -1.7445    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -3.2447    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -2.5946    1.0043 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
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 24 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 17  1  0
 39 17  1  0
 37 22  1  0
 37 30  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
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 11 63  1  0
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 31 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 38 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
M  END


  Mrv1652309112118552D          

 41 44  0  0  0  0            999 V2000
   -2.8095  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3806  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7641  -10.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786   -9.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931  -10.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201   -9.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951   -9.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -9.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -9.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451   -9.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4465   -9.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348   -8.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165   -9.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9781  -10.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3733  -10.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576  -10.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1451  -11.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3201  -11.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076  -11.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576  -11.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155  -11.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7201  -11.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5392  -11.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6987  -10.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472  -10.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1004  -11.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6734   -9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3578   -7.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1257   -7.6493    0.0000 O   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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
 26 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256455

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OC12C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-34-28(31(34,4)5)25-19-24(21-35)20-32(39)26(18-22(2)29(32)37)33(25,40)23(3)30(34)38/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3

> <INCHI_KEY>
CESGKXMBHGUQTB-UHFFFAOYSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.88629372255068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.251033828000001

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.50752214981858

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.535877581297243

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316135453176322

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
160.16680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256455
     RDKit          3D
Phorbol myristate
 95 98  0  0  0  0  0  0  0  0999 V2000
   10.8343   -2.4394   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   -1.4231   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913   -0.2444   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    0.4758   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480    1.6281   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    1.2084   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    2.4583   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    2.1619   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.2271    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.9411    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    0.3329   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    0.0284   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    1.2847    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    0.9973    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    1.4819   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.2040    1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.1197    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    1.0762    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    1.0686    2.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    1.3765    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.5631    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    0.1423    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197   -0.0659    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.9138   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225   -2.2201   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -2.4648   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -3.8957   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -4.2040   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -1.4636   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175   -0.3644   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325   -0.8011    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4851    0.7308   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    1.2376   -2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4867    1.8041   -3.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717    1.2487   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    0.5930   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -1.1052    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.4979    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -1.9157    2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -2.3560    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3975   -2.0596   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   -2.5684   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -3.3584   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -1.0514   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6597   -1.9180   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -0.6832   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0817    0.4586   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2001   -0.2572    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543    0.8558   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387    2.1525    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    2.3582   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868    0.5468    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.7423   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268    3.1283   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    3.0196    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    3.1238   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.6880   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    0.2998    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    1.7574    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.2312    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    1.8706    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    0.9694   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.6263   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.7481    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.4683   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    2.0443   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    1.5979    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    2.0329    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    1.9157    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    1.6747   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    2.2465    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    3.2506    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    3.1174    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.2213    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -0.5419   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 95  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      -5.244 -20.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.911 -19.585   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.577 -20.355   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.243 -19.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.090 -20.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.424 -19.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.758 -20.355   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.091 -19.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.425 -20.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.759 -19.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.092 -20.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.426 -19.585   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.760 -20.355   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.093 -19.585   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.093 -18.045   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.427 -20.355   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.761 -19.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.531 -18.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.991 -18.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.340 -16.856   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.671 -17.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.071 -18.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.633 -16.818   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.105 -16.364   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.377 -17.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.492 -18.767   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.364 -19.815   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.841 -19.585   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.071 -20.919   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.531 -20.919   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.761 -22.253   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.841 -22.253   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.509 -20.973   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.011 -21.212   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.540 -21.028   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.838 -19.517   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      23.235 -18.870   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      22.587 -22.157   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.790 -17.938   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.335 -14.841   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.768 -14.279   0.000  0.00  0.00           O+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   19   30                                             
CONECT   18   17   19   22                                                  
CONECT   19   18   17   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   36   39                                             
CONECT   27   26   28   34                                                  
CONECT   28   27   22   29   33                                             
CONECT   29   28   30   32                                                  
CONECT   30   29   17   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   26   37                                                  
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39   26                                                            
CONECT   40   24   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0256455
HETATM    1  C1  UNL     1      10.834  -2.439  -1.024  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.916  -1.423  -2.121  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.991  -0.244  -1.882  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.306   0.476  -0.615  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.348   1.628  -0.442  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.912   1.208  -0.377  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.078   2.458  -0.184  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.600   2.162  -0.109  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.268   1.227   1.026  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.780   0.941   1.099  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.254   0.333  -0.154  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.782   0.028  -0.070  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.014   1.285   0.220  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.472   0.997   0.285  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.254   1.482  -0.563  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.001   0.204   1.263  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.374  -0.120   1.432  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.198   1.076   1.710  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.841   1.069   2.943  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.246   1.376   0.681  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.036   2.563   1.220  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.162   0.142   0.601  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.620  -0.066   1.876  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.320  -0.914  -0.007  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.022  -2.220  -0.212  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.175  -2.465  -0.822  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.652  -3.896  -0.883  1.00  0.00           C  
HETATM   28  O5  UNL     1      -6.755  -4.204  -2.248  1.00  0.00           O  
HETATM   29  C24 UNL     1      -7.060  -1.464  -1.468  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.417  -0.364  -0.494  1.00  0.00           C  
HETATM   31  O6  UNL     1      -8.132  -0.801   0.597  1.00  0.00           O  
HETATM   32  C26 UNL     1      -8.252   0.578  -1.352  1.00  0.00           C  
HETATM   33  O7  UNL     1      -9.485   0.731  -1.352  1.00  0.00           O  
HETATM   34  C27 UNL     1      -7.229   1.238  -2.154  1.00  0.00           C  
HETATM   35  C28 UNL     1      -7.487   1.804  -3.523  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.072   1.249  -1.472  1.00  0.00           C  
HETATM   37  C30 UNL     1      -6.329   0.593  -0.202  1.00  0.00           C  
HETATM   38  C31 UNL     1      -2.960  -1.105   0.509  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.604  -1.498   1.896  1.00  0.00           C  
HETATM   40  C33 UNL     1      -3.607  -1.916   2.920  1.00  0.00           C  
HETATM   41  C34 UNL     1      -1.318  -2.356   2.029  1.00  0.00           C  
HETATM   42  H1  UNL     1      11.397  -2.060  -0.141  1.00  0.00           H  
HETATM   43  H2  UNL     1       9.780  -2.568  -0.720  1.00  0.00           H  
HETATM   44  H3  UNL     1      11.333  -3.358  -1.343  1.00  0.00           H  
HETATM   45  H4  UNL     1      11.963  -1.051  -2.217  1.00  0.00           H  
HETATM   46  H5  UNL     1      10.660  -1.918  -3.079  1.00  0.00           H  
HETATM   47  H6  UNL     1       8.964  -0.683  -1.811  1.00  0.00           H  
HETATM   48  H7  UNL     1      10.082   0.459  -2.729  1.00  0.00           H  
HETATM   49  H8  UNL     1      10.200  -0.257   0.227  1.00  0.00           H  
HETATM   50  H9  UNL     1      11.354   0.856  -0.629  1.00  0.00           H  
HETATM   51  H10 UNL     1       9.639   2.153   0.491  1.00  0.00           H  
HETATM   52  H11 UNL     1       9.524   2.358  -1.279  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.787   0.547   0.481  1.00  0.00           H  
HETATM   54  H13 UNL     1       7.614   0.742  -1.339  1.00  0.00           H  
HETATM   55  H14 UNL     1       7.227   3.128  -1.066  1.00  0.00           H  
HETATM   56  H15 UNL     1       7.371   3.020   0.704  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.072   3.124  -0.000  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.336   1.688  -1.093  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.839   0.300   0.983  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.516   1.757   1.963  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.630   0.231   1.936  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.243   1.871   1.382  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.430   0.969  -1.041  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.786  -0.626  -0.364  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.629  -0.748   0.726  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.436  -0.468  -1.011  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.235   2.044  -0.526  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.272   1.598   1.271  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.585   2.033   1.744  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.787   1.916   3.440  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.894   1.675  -0.300  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.690   2.246   2.071  1.00  0.00           H  
HETATM   73  H32 UNL     1      -4.282   3.251   1.661  1.00  0.00           H  
HETATM   74  H33 UNL     1      -5.565   3.117   0.441  1.00  0.00           H  
HETATM   75  H34 UNL     1      -6.541   0.221   2.060  1.00  0.00           H  
HETATM   76  H35 UNL     1      -4.207  -0.542  -1.083  1.00  0.00           H  
HETATM   77  H36 UNL     1      -4.534  -3.108   0.189  1.00  0.00           H  
HETATM   78  H37 UNL     1      -7.583  -4.031  -0.329  1.00  0.00           H  
HETATM   79  H38 UNL     1      -5.808  -4.521  -0.501  1.00  0.00           H  
HETATM   80  H39 UNL     1      -6.018  -3.719  -2.701  1.00  0.00           H  
HETATM   81  H40 UNL     1      -6.582  -0.954  -2.344  1.00  0.00           H  
HETATM   82  H41 UNL     1      -7.991  -1.931  -1.861  1.00  0.00           H  
HETATM   83  H42 UNL     1      -7.752  -1.647   0.939  1.00  0.00           H  
HETATM   84  H43 UNL     1      -7.374   1.037  -4.313  1.00  0.00           H  
HETATM   85  H44 UNL     1      -8.543   2.181  -3.538  1.00  0.00           H  
HETATM   86  H45 UNL     1      -6.815   2.670  -3.741  1.00  0.00           H  
HETATM   87  H46 UNL     1      -5.160   1.679  -1.854  1.00  0.00           H  
HETATM   88  H47 UNL     1      -6.825   1.389   0.450  1.00  0.00           H  
HETATM   89  H48 UNL     1      -2.245  -1.509  -0.277  1.00  0.00           H  
HETATM   90  H49 UNL     1      -4.504  -2.451   2.487  1.00  0.00           H  
HETATM   91  H50 UNL     1      -3.884  -1.141   3.660  1.00  0.00           H  
HETATM   92  H51 UNL     1      -3.223  -2.737   3.614  1.00  0.00           H  
HETATM   93  H52 UNL     1      -0.512  -1.744   2.533  1.00  0.00           H  
HETATM   94  H53 UNL     1      -1.463  -3.245   2.633  1.00  0.00           H  
HETATM   95  H54 UNL     1      -0.953  -2.595   1.004  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   38   39
CONECT   18   19   20   69
CONECT   19   70
CONECT   20   21   22   71
CONECT   21   72   73   74
CONECT   22   23   24   37
CONECT   23   75
CONECT   24   25   38   76
CONECT   25   26   26   77
CONECT   26   27   29
CONECT   27   28   78   79
CONECT   28   80
CONECT   29   30   81   82
CONECT   30   31   32   37
CONECT   31   83
CONECT   32   33   33   34
CONECT   34   35   36   36
CONECT   35   84   85   86
CONECT   36   37   87
CONECT   37   88
CONECT   38   39   89
CONECT   39   40   41
CONECT   40   90   91   92
CONECT   41   93   94   95
END

HMDB0256455
     RDKit          3D
Phorbol myristate
 95 98  0  0  0  0  0  0  0  0999 V2000
   10.8343   -2.4394   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   -1.4231   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913   -0.2444   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    0.4758   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3480    1.6281   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9118    1.2084   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    2.4583   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    2.1619   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    1.2271    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    0.9411    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    0.3329   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    0.0284   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135    1.2847    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    0.9973    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    1.4819   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009    0.2040    1.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -0.1197    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    1.0762    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    1.0686    2.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    1.3765    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.5631    1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    0.1423    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6197   -0.0659    1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -0.9138   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225   -2.2201   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750   -2.4648   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6525   -3.8957   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -4.2040   -2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0598   -1.4636   -1.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4175   -0.3644   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325   -0.8011    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520    0.5783   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4851    0.7308   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    1.2376   -2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4867    1.8041   -3.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717    1.2487   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    0.5930   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -1.1052    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.4979    1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6075   -1.9157    2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183   -2.3560    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3975   -2.0596   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   -2.5684   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -3.3584   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9634   -1.0514   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6597   -1.9180   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -0.6832   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0817    0.4586   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2001   -0.2572    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3543    0.8558   -0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6387    2.1525    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    2.3582   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868    0.5468    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    0.7423   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268    3.1283   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708    3.0196    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    3.1238   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359    1.6880   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    0.2998    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5156    1.7574    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.2312    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    1.8706    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    0.9694   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.6263   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.7481    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.4683   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    2.0443   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    1.5979    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    2.0329    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873    1.9157    3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    1.6747   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6902    2.2465    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    3.2506    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653    3.1174    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.2213    2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073   -0.5419   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -3.1084    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5827   -4.0313   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -4.5215   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   -3.7193   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -0.9538   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9908   -1.9307   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521   -1.6473    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3742    1.0374   -4.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5426    2.1812   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    2.6702   -3.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1604    1.6794   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8246    1.3889    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.5095   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -2.4506    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -1.1408    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -2.7369    3.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -1.7445    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -3.2447    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -2.5946    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,6,14-Trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-13-yl tetradecanoic acid	Generator
Phorbol myristic acid	Generator

Chemical Formula

C₃₄H₅₄O₇

Average Molecular Weight

574.799

Monoisotopic Molecular Weight

574.386954079

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC12C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)C2(C)C

InChI Identifier

InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-34-28(31(34,4)5)25-19-24(21-35)20-32(39)26(18-22(2)29(32)37)33(25,40)23(3)30(34)38/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3

InChI Key

CESGKXMBHGUQTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Fatty acid ester
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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)

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	5.08	ALOGPS
logP	5.25	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	160.17 m³·mol⁻¹	ChemAxon
Polarizability	67.89 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]-	276.78	30932474
DeepCCS	[M+Na]+	252.281	30932474
AllCCS	[M+H]+	235.7	32859911
AllCCS	[M+H-H2O]+	234.8	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.7	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	231.3	32859911
AllCCS	[M+HCOO]-	235.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phorbol myristate	CCCCCCCCCCCCCC(=O)OC12C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)C2(C)C	3976.8	Standard polar	33892256
Phorbol myristate	CCCCCCCCCCCCCC(=O)OC12C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)C2(C)C	3963.5	Standard non polar	33892256
Phorbol myristate	CCCCCCCCCCCCCC(=O)OC12C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)C2(C)C	3924.1	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 - Phorbol myristate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phorbol myristate GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	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

10752239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19003476

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 ]

Enzymes

Enzyme Details

1. Zinc finger protein 16

General function:: Not Available
Specific function:: Acts as a transcriptional activator. Promotes cell proliferation by facilitating the cell cycle phase transition from the S to G2/M phase. Involved in both the hemin- and phorbol myristate acetate (PMA)-induced erythroid and megakaryocytic differentiation, respectively. Plays also a role as an inhibitor of cell apoptosis (By similarity).
Gene Name:: ZNF16
Uniprot ID:: A1YF12
Molecular weight:: 76322.935

Enzyme Details

2. Zinc finger protein 16

General function:: Not Available
Specific function:: Acts as a transcriptional activator. Promotes cell proliferation by facilitating the cell cycle phase transition from the S to G2/M phase. Involved in both the hemin- and phorbol myristate acetate (PMA)-induced erythroid and megakaryocytic differentiation, respectively. Plays also a role as an inhibitor of cell apoptosis (By similarity).
Gene Name:: ZNF16
Uniprot ID:: A1YG88
Molecular weight:: Not Available

Enzyme Details

3. Zinc finger protein 16

General function:: Not Available
Specific function:: Acts as a transcriptional activator. Promotes cell proliferation by facilitating the cell cycle phase transition from the S to G2/M phase. Involved in both the hemin- and phorbol myristate acetate (PMA)-induced erythroid and megakaryocytic differentiation, respectively. Plays also a role as an inhibitor of cell apoptosis (By similarity).
Gene Name:: ZNF16
Uniprot ID:: A2T759
Molecular weight:: Not Available

Enzyme Details

4. Zinc finger protein 16

General function:: Not Available
Specific function:: Acts as a transcriptional activator. Promotes cell proliferation by facilitating the cell cycle phase transition from the S to G2/M phase. Involved in both the hemin- and phorbol myristate acetate (PMA)-induced erythroid and megakaryocytic differentiation, respectively. Plays also a role as an inhibitor of cell apoptosis.
Gene Name:: ZNF16
Uniprot ID:: P17020
Molecular weight:: 76471.135

Showing metabocard for Phorbol myristate (HMDB0256455)

MOL for HMDB0256455 (Phorbol myristate)

3D MOL for HMDB0256455 (Phorbol myristate)

3D SDF for HMDB0256455 (Phorbol myristate)

3D-SDF for HMDB0256455 (Phorbol myristate)

PDB for HMDB0256455 (Phorbol myristate)

3D PDB for HMDB0256455 (Phorbol myristate)

SMILES for HMDB0256455 (Phorbol myristate)

INCHI for HMDB0256455 (Phorbol myristate)

Structure for HMDB0256455 (Phorbol myristate)

3D Structure for HMDB0256455 (Phorbol myristate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

Enzymes