Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:55:13 UTC

Update Date

2021-09-26 23:12:07 UTC

HMDB ID

HMDB0256457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phorbol-12-monomyristate

Description

Phorbol-12-monomyristate 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 a small amount of articles have been published on Phorbol-12-monomyristate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phorbol-12-monomyristate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phorbol-12-monomyristate 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
   -7.1434   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    6.4519   -9.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -9.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737  -10.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.5158  -11.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761   -9.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2881   -7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -7.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -6.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -7.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -9.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 19 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END

HMDB0256458
     RDKit          3D
Phorbol-12-myristate
 95 98  0  0  0  0  0  0  0  0999 V2000
   11.6907    1.9527    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8399    0.7115    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    0.5946    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -0.5915   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957   -0.5323    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605   -1.7820   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575   -1.7823    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -0.5939   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.7771    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.3305    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.4950   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.7106   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.1575   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.0983   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    1.0197   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -0.2711   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.6989   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.1606    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.4991    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    1.2216    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    2.5832    0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    0.9764   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.9592   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2947    1.3601    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7444    1.1486   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3816    0.3207    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    1.9469    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    1.2913    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    2.1178    3.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    0.1767    3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.1803    4.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935   -0.8791    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   -1.9770    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -0.7048    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    0.4795    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -0.0789   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.2070   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -2.1316   -3.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.0195   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    0.1657   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.4206   -3.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4614    2.2494    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    2.8043    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595    1.7468    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3723   -0.1759    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    0.8316    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6995    0.5437   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094    1.5149   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -1.5002    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8873   -0.6547   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050    0.3802   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -0.4980    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2821   -2.6830    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289   -1.7693   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -1.7937    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -2.7259   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.5589   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.3280    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -1.7744    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.7426    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    1.2848    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    0.2266    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    0.6481   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.4369   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.4758   -3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -1.5411   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.0713   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -1.3626   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    1.5726   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    0.4959    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    2.4866   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    2.6253    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    3.3431   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    2.8920    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.9387   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884    0.5488   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2248    2.1611    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9540    0.8417   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0212   -0.2456    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    1.8867    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969    3.0737    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    2.3950    3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -2.4329    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5756   -1.6363    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2254   -2.8163    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -1.4069    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.1854    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437   -0.0194   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -2.6369   -3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -1.5300   -4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -2.8579   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.4228   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -1.6311    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -2.9642   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.0810   -3.6976 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
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 17  1  0
 35 20  1  0
 40 36  1  0
 35 28  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
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 29 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 41 95  1  0
M  END

  Mrv1652309112118552D          

 41 44  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
   -6.4289   -8.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    6.4519   -9.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -9.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737  -10.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.5158  -11.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761   -9.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2881   -7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -7.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260   -6.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -7.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -9.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 28 29  2  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 19 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256457

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(O)CC(CO)=CC2C2C(C)(C)C12O

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

> <INCHI_KEY>
XLCISDOVNFLSGO-UHFFFAOYSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.41978157529414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,13-trihydroxy-8-(hydroxymethyl)-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>
4.95

> <JCHEM_LOGP>
5.251033828000001

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.33039087788227

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50661153120678

> <JCHEM_PKA_STRONGEST_BASIC>
-2.731613469672502

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
160.16680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,13-trihydroxy-8-(hydroxymethyl)-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

$$$$

HMDB0256458
     RDKit          3D
Phorbol-12-myristate
 95 98  0  0  0  0  0  0  0  0999 V2000
   11.6907    1.9527    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8399    0.7115    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    0.5946    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -0.5915   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957   -0.5323    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605   -1.7820   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575   -1.7823    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -0.5939   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.7771    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.3305    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.4950   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.7106   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.1575   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.0983   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    1.0197   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -0.2711   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.6989   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.1606    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.4991    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    1.2216    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    2.5832    0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    0.9764   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.9592   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2947    1.3601    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7444    1.1486   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3816    0.3207    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    1.9469    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    1.2913    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    2.1178    3.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    0.1767    3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.1803    4.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935   -0.8791    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   -1.9770    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -0.7048    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    0.4795    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -0.0789   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.2070   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -2.1316   -3.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.0195   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    0.1657   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.4206   -3.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4614    2.2494    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    2.8043    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595    1.7468    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3723   -0.1759    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    0.8316    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6995    0.5437   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094    1.5149   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -1.5002    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8873   -0.6547   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050    0.3802   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -0.4980    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2821   -2.6830    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289   -1.7693   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -1.7937    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -2.7259   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.5589   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.3280    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -1.7744    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.7426    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    1.2848    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    0.2266    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    0.6481   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.4369   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.4758   -3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -1.5411   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.0713   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -1.3626   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    1.5726   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    0.4959    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    2.4866   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    2.6253    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    3.3431   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    2.8920    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.9387   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884    0.5488   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2248    2.1611    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9540    0.8417   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0212   -0.2456    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    1.8867    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969    3.0737    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    2.3950    3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -2.4329    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5756   -1.6363    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2254   -2.8163    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -1.4069    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.1854    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437   -0.0194   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -2.6369   -3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -1.5300   -4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -2.8579   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.4228   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -1.6311    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -2.9642   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.0810   -3.6976 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
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 17  1  0
 35 20  1  0
 40 36  1  0
 35 28  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
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 29 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 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     -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      13.004 -12.949   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.441 -11.516   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.005 -14.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.671 -14.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.671 -13.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.275 -12.580   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.805 -11.697   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.131 -14.771   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.223 -17.847   0.000  0.00  0.00           O+0
HETATM   41  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   35                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   25   40                                             
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
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                                                            
CONECT   32   22   33                                                       
CONECT   33   32                                                            
CONECT   34   20   35   36                                                  
CONECT   35   34   17   36   39                                             
CONECT   36   35   34   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40   19                                                            
CONECT   41   18                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0256457
HETATM    1  C1  UNL     1      12.705  -0.173  -1.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.256   0.054  -2.106  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.514   0.585  -0.890  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.069   0.792  -1.335  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.309   1.314  -0.163  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.878   1.562  -0.529  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.110   0.365  -0.992  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.038  -0.734  -0.006  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.457  -0.519   1.318  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.046  -0.151   1.514  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.526   1.107   0.950  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.069   1.341   1.340  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.242   0.229   0.812  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.215   0.410   1.132  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.571   1.427   1.779  1.00  0.00           O  
HETATM   16  O2  UNL     1      -1.173  -0.484   0.748  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.575  -0.342   1.037  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.221  -0.079  -0.276  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.601  -1.008  -1.304  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.731  -0.199  -0.283  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.308   0.940   0.290  1.00  0.00           O  
HETATM   22  C19 UNL     1      -5.151  -1.483   0.299  1.00  0.00           C  
HETATM   23  C20 UNL     1      -6.610  -1.504   0.603  1.00  0.00           C  
HETATM   24  C21 UNL     1      -7.588  -1.270  -0.266  1.00  0.00           C  
HETATM   25  C22 UNL     1      -8.993  -1.348   0.281  1.00  0.00           C  
HETATM   26  O4  UNL     1      -9.666  -2.358  -0.442  1.00  0.00           O  
HETATM   27  C23 UNL     1      -7.466  -0.946  -1.708  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.517   0.103  -2.060  1.00  0.00           C  
HETATM   29  O5  UNL     1      -6.611   0.295  -3.463  1.00  0.00           O  
HETATM   30  C25 UNL     1      -6.760   1.452  -1.487  1.00  0.00           C  
HETATM   31  O6  UNL     1      -7.690   1.918  -0.819  1.00  0.00           O  
HETATM   32  C26 UNL     1      -5.545   2.181  -1.923  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.503   3.673  -2.115  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.570   1.305  -2.095  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.079  -0.067  -1.780  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.420  -2.021   1.454  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.243  -1.380   2.765  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.842  -0.045   3.124  1.00  0.00           C  
HETATM   39  C33 UNL     1      -4.139  -2.292   4.008  1.00  0.00           C  
HETATM   40  C34 UNL     1      -3.122  -1.501   1.802  1.00  0.00           C  
HETATM   41  O7  UNL     1      -2.112  -2.440   2.139  1.00  0.00           O  
HETATM   42  H1  UNL     1      12.918  -1.260  -1.592  1.00  0.00           H  
HETATM   43  H2  UNL     1      12.922   0.361  -0.776  1.00  0.00           H  
HETATM   44  H3  UNL     1      13.368   0.248  -2.515  1.00  0.00           H  
HETATM   45  H4  UNL     1      10.764  -0.916  -2.360  1.00  0.00           H  
HETATM   46  H5  UNL     1      11.200   0.767  -2.948  1.00  0.00           H  
HETATM   47  H6  UNL     1      10.563  -0.168  -0.088  1.00  0.00           H  
HETATM   48  H7  UNL     1      10.927   1.545  -0.541  1.00  0.00           H  
HETATM   49  H8  UNL     1       8.711  -0.180  -1.723  1.00  0.00           H  
HETATM   50  H9  UNL     1       9.079   1.497  -2.177  1.00  0.00           H  
HETATM   51  H10 UNL     1       8.422   0.668   0.733  1.00  0.00           H  
HETATM   52  H11 UNL     1       8.719   2.318   0.151  1.00  0.00           H  
HETATM   53  H12 UNL     1       6.336   2.160   0.236  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.916   2.259  -1.422  1.00  0.00           H  
HETATM   55  H14 UNL     1       5.194   0.687  -1.480  1.00  0.00           H  
HETATM   56  H15 UNL     1       6.753  -0.060  -1.855  1.00  0.00           H  
HETATM   57  H16 UNL     1       5.526  -1.598  -0.542  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.102  -1.125   0.100  1.00  0.00           H  
HETATM   59  H18 UNL     1       6.068   0.193   1.955  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.603  -1.506   1.889  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.877  -0.141   2.643  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.386  -1.019   1.170  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.141   1.998   1.138  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.448   0.988  -0.177  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.970   1.498   2.433  1.00  0.00           H  
HETATM   66  H25 UNL     1       1.767   2.283   0.831  1.00  0.00           H  
HETATM   67  H26 UNL     1       1.475  -0.781   1.260  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.423   0.124  -0.275  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.621   0.629   1.614  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.954   0.951  -0.590  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.557  -0.568  -2.311  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.178  -1.964  -1.398  1.00  0.00           H  
HETATM   73  H32 UNL     1      -1.554  -1.193  -0.995  1.00  0.00           H  
HETATM   74  H33 UNL     1      -4.634   1.603   0.573  1.00  0.00           H  
HETATM   75  H34 UNL     1      -5.051  -2.229  -0.553  1.00  0.00           H  
HETATM   76  H35 UNL     1      -6.926  -1.733   1.620  1.00  0.00           H  
HETATM   77  H36 UNL     1      -8.921  -1.698   1.308  1.00  0.00           H  
HETATM   78  H37 UNL     1      -9.516  -0.405   0.127  1.00  0.00           H  
HETATM   79  H38 UNL     1      -9.913  -2.063  -1.346  1.00  0.00           H  
HETATM   80  H39 UNL     1      -8.472  -0.649  -2.078  1.00  0.00           H  
HETATM   81  H40 UNL     1      -7.209  -1.857  -2.300  1.00  0.00           H  
HETATM   82  H41 UNL     1      -7.239   1.016  -3.662  1.00  0.00           H  
HETATM   83  H42 UNL     1      -4.491   4.009  -1.809  1.00  0.00           H  
HETATM   84  H43 UNL     1      -5.655   3.906  -3.189  1.00  0.00           H  
HETATM   85  H44 UNL     1      -6.310   4.147  -1.550  1.00  0.00           H  
HETATM   86  H45 UNL     1      -3.581   1.598  -2.415  1.00  0.00           H  
HETATM   87  H46 UNL     1      -4.575  -0.848  -2.376  1.00  0.00           H  
HETATM   88  H47 UNL     1      -4.544  -3.153   1.531  1.00  0.00           H  
HETATM   89  H48 UNL     1      -4.912   0.104   4.244  1.00  0.00           H  
HETATM   90  H49 UNL     1      -4.234   0.827   2.808  1.00  0.00           H  
HETATM   91  H50 UNL     1      -5.906   0.054   2.811  1.00  0.00           H  
HETATM   92  H51 UNL     1      -5.049  -2.171   4.646  1.00  0.00           H  
HETATM   93  H52 UNL     1      -3.267  -1.906   4.569  1.00  0.00           H  
HETATM   94  H53 UNL     1      -3.990  -3.333   3.682  1.00  0.00           H  
HETATM   95  H54 UNL     1      -1.521  -2.622   1.374  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   40   69
CONECT   18   19   20   70
CONECT   19   71   72   73
CONECT   20   21   22   35
CONECT   21   74
CONECT   22   23   36   75
CONECT   23   24   24   76
CONECT   24   25   27
CONECT   25   26   77   78
CONECT   26   79
CONECT   27   28   80   81
CONECT   28   29   30   35
CONECT   29   82
CONECT   30   31   31   32
CONECT   32   33   34   34
CONECT   33   83   84   85
CONECT   34   35   86
CONECT   35   87
CONECT   36   37   40   88
CONECT   37   38   39   40
CONECT   38   89   90   91
CONECT   39   92   93   94
CONECT   40   41
CONECT   41   95
END

HMDB0256458
     RDKit          3D
Phorbol-12-myristate
 95 98  0  0  0  0  0  0  0  0999 V2000
   11.6907    1.9527    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8399    0.7115    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    0.5946    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -0.5915   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957   -0.5323    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605   -1.7820   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3575   -1.7823    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -0.5939   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.7771    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.3305    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    0.4950   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -0.7106   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.1575   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.0983   -1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    1.0197   -2.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850   -0.2711   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.6989   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.1606    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653    2.4991    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    1.2216    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    2.5832    0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    0.9764   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.9592   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2947    1.3601    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7444    1.1486   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3816    0.3207    0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    1.9469    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8397    1.2913    2.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235    2.1178    3.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    0.1767    3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.1803    4.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5935   -0.8791    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   -1.9770    2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938   -0.7048    1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803    0.4795    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6360   -0.0789   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.2070   -1.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641   -2.1316   -3.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -2.0195   -0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283    0.1657   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    0.4206   -3.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4614    2.2494    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4080    2.8043    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7595    1.7468    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3723   -0.1759    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    0.8316    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6995    0.5437   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094    1.5149   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4316   -1.5002    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8873   -0.6547   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050    0.3802   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -0.4980    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2821   -2.6830    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7289   -1.7693   -1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -1.7937    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596   -2.7259   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.5589   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.3280    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -1.7744    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -0.7426    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082    1.2848    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    0.2266    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652    0.6481   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    1.4369   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687   -0.4758   -3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -1.5411   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.0713   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -1.3626   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971    1.5726   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4644    0.4959    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    2.4866   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    2.6253    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    3.3431   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    2.8920    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.9387   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884    0.5488   -1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2248    2.1611    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9540    0.8417   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0212   -0.2456    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    1.8867    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7969    3.0737    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9087    2.3950    3.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755   -2.4329    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5756   -1.6363    2.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2254   -2.8163    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766   -1.4069    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.1854    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437   -0.0194   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885   -2.6369   -3.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -1.5300   -4.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -2.8579   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -2.4228   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -1.6311    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -2.9642   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538    0.0810   -3.6976 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
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 22 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 40 17  1  0
 35 20  1  0
 40 36  1  0
 35 28  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
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 27 81  1  0
 29 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 41 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₄H₅₄O₇

Average Molecular Weight

574.799

Monoisotopic Molecular Weight

574.386954079

IUPAC Name

1,6,13-trihydroxy-8-(hydroxymethyl)-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

1,6,13-trihydroxy-8-(hydroxymethyl)-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(O)CC(CO)=CC2C2C(C)(C)C12O

InChI Identifier

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

InChI Key

XLCISDOVNFLSGO-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
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclopropanol
Ketone
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
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	4.95	ALOGPS
logP	5.25	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.51	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	68.42 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]-	278.837	30932474
DeepCCS	[M+Na]+	254.261	30932474
AllCCS	[M+H]+	235.8	32859911
AllCCS	[M+H-H2O]+	234.9	32859911
AllCCS	[M+NH4]+	236.6	32859911
AllCCS	[M+Na]+	236.8	32859911
AllCCS	[M-H]-	227.7	32859911
AllCCS	[M+Na-2H]-	231.3	32859911
AllCCS	[M+HCOO]-	235.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phorbol-12-monomyristate,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4187.7	Semi standard non polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	3985.4	Standard non polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4740.6	Standard polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4261.6	Semi standard non polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4044.2	Standard non polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4848.1	Standard polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4269.2	Semi standard non polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	3992.8	Standard non polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4845.9	Standard polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4308.1	Semi standard non polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4028.6	Standard non polar	33892256
Phorbol-12-monomyristate,1TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4819.6	Standard polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4094.3	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	3954.0	Standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4636.3	Standard polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4120.4	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4005.8	Standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4642.9	Standard polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4169.5	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	3995.3	Standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4589.0	Standard polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4152.2	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4013.6	Standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4735.7	Standard polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #5	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4202.5	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #5	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4052.6	Standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #5	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4698.6	Standard polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #6	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4199.3	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #6	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	3998.9	Standard non polar	33892256
Phorbol-12-monomyristate,2TMS,isomer #6	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4702.7	Standard polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4049.0	Semi standard non polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	3969.3	Standard non polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4506.8	Standard polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4079.8	Semi standard non polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	3959.3	Standard non polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4440.1	Standard polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4094.2	Semi standard non polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4012.3	Standard non polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4420.7	Standard polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4073.8	Semi standard non polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4018.1	Standard non polar	33892256
Phorbol-12-monomyristate,3TMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4570.0	Standard polar	33892256
Phorbol-12-monomyristate,4TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4049.9	Semi standard non polar	33892256
Phorbol-12-monomyristate,4TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	3952.5	Standard non polar	33892256
Phorbol-12-monomyristate,4TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO[Si](C)(C)C)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C	4250.8	Standard polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4448.4	Semi standard non polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4176.3	Standard non polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4834.3	Standard polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4488.4	Semi standard non polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4245.1	Standard non polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4930.1	Standard polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4522.0	Semi standard non polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4211.2	Standard non polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4950.6	Standard polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4556.8	Semi standard non polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4224.6	Standard non polar	33892256
Phorbol-12-monomyristate,1TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4908.8	Standard polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4616.8	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4324.6	Standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O	4790.6	Standard polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4623.7	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4366.0	Standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4770.0	Standard polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4693.0	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4356.1	Standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C(C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4721.5	Standard polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4645.3	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4390.6	Standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O	4889.3	Standard polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #5	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4699.7	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #5	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4420.5	Standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #5	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C(C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4828.2	Standard polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #6	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4731.8	Semi standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #6	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4375.1	Standard non polar	33892256
Phorbol-12-monomyristate,2TBDMS,isomer #6	CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C(C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12O[Si](C)(C)C(C)(C)C	4859.8	Standard polar	33892256

Spectra

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

10607898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13858094

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 Phorbol-12-monomyristate (HMDB0256457)

MOL for HMDB0256457 (Phorbol-12-monomyristate)

3D MOL for HMDB0256457 (Phorbol-12-monomyristate)

3D SDF for HMDB0256457 (Phorbol-12-monomyristate)

3D-SDF for HMDB0256457 (Phorbol-12-monomyristate)

PDB for HMDB0256457 (Phorbol-12-monomyristate)

3D PDB for HMDB0256457 (Phorbol-12-monomyristate)

SMILES for HMDB0256457 (Phorbol-12-monomyristate)

INCHI for HMDB0256457 (Phorbol-12-monomyristate)

Structure for HMDB0256457 (Phorbol-12-monomyristate)

3D Structure for HMDB0256457 (Phorbol-12-monomyristate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized