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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:43:15 UTC

Update Date

2021-09-26 22:55:57 UTC

HMDB ID

HMDB0246703

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-Phorbol 12,13-didecanoate

Description

14-(decanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl decanoate 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 14-(decanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-13-yl decanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4alpha-phorbol 12,13-didecanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4alpha-Phorbol 12,13-didecanoate 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


  Mrv1652309112101432D          

 48 51  0  0  0  0            999 V2000
   -3.6500    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    5.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    4.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7206   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2817   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1897   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158   -2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682   -4.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -1.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -2.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7922   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580   -0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -0.2103    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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 15 47  1  0  0  0  0
 14 48  1  0  0  0  0
M  END

HMDB0256456
     RDKit          3D
Phorbol-12,13-didecanoate
112115  0  0  0  0  0  0  0  0999 V2000
    5.7807    7.1137    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    6.7504    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    5.7865   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.5364   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    3.8101    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    3.4079    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    2.5369   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    1.3153   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    0.5331    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    0.0977    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.7637    1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -1.0512    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.7098    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -3.0822    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.8672    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -4.0878    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -3.5324   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -4.1465   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -5.2840   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -6.2509   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -7.2013   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -8.4964   -1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -6.4873    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -6.4006    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -7.6966    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -6.2013    2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -6.2122    3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -5.9847    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -6.2141    3.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -5.5406    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -5.4379    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -2.9134   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -2.4141   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -1.7764   -2.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -2.8215   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.6940   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.4041   -1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    0.6039   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.3662   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    1.9519   -1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    2.8134   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.2383   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    3.0697   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    3.1744    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    3.9402    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551    5.3269    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    6.0933    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178    7.4775    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    6.5022    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    8.2071    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    6.9853   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    6.3574    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    7.6482    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    6.2757   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    5.5683   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    3.8641   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    4.7947   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    2.9124    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    4.4310    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    2.9276    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    4.2834    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.0954   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    2.2364   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    1.5480   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.6746   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.0853    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.3426    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -1.1062    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -3.4143    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -3.2029    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -3.3620    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.7780    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -4.1210   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -4.3810   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -5.3341   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -6.8458   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -7.1443   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -8.6731   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -5.9217    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -7.5533    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -8.3837    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -6.0534    4.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -7.2929    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -5.5269    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -5.2883    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -5.9362   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -2.7427   -3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -2.5347   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.2482   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -1.0101   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -2.1666    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -2.7505   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -3.8774   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.8745   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    2.4288   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    2.9116   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    3.8498   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    2.2399   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.2455   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    4.1004   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.5528   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    2.1616    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    3.6573    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    4.0017    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620    3.4150    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    5.8910    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    5.3043   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5455    5.5366    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790    6.1809    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    7.4943   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    7.7919    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903    8.1579    1.4023 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
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 48110  1  0
 48111  1  0
 48112  1  0
M  END


  Mrv1652309112101432D          

 48 51  0  0  0  0            999 V2000
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   -4.0625    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6500    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    3.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8875   -0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889   -3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9773   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6589   -2.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7206   -2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4626   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2817   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412   -1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1897   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158   -2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682   -4.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889   -3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -1.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7922   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580   -0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3000   -0.2103    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
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 15 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 15 47  1  0  0  0  0
 14 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246703

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3

> <INCHI_KEY>
DGOSGFYDFDYMCW-UHFFFAOYSA-N

> <FORMULA>
C40H64O8

> <MOLECULAR_WEIGHT>
672.944

> <EXACT_MASS>
672.460119021

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.03710640481486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
7.726401080333335

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933225772346532

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570370247526085

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316135464895748

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
187.74820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256456
     RDKit          3D
Phorbol-12,13-didecanoate
112115  0  0  0  0  0  0  0  0999 V2000
    5.7807    7.1137    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    6.7504    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    5.7865   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.5364   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    3.8101    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    3.4079    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    2.5369   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    1.3153   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    0.5331    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    0.0977    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.7637    1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -1.0512    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.7098    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -3.0822    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.8672    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -4.0878    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -3.5324   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -4.1465   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -5.2840   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -6.2509   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -7.2013   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -8.4964   -1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -6.4873    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -6.4006    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -7.6966    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -6.2013    2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -6.2122    3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -5.9847    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -6.2141    3.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -5.5406    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -5.4379    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -2.9134   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -2.4141   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -1.7764   -2.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -2.8215   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.6940   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.4041   -1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    0.6039   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.3662   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    1.9519   -1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    2.8134   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.2383   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    3.0697   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    3.1744    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    3.9402    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551    5.3269    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    6.0933    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178    7.4775    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    6.5022    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    8.2071    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    6.9853   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    6.3574    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    7.6482    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    6.2757   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    5.5683   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    3.8641   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    4.7947   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    2.9124    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    4.4310    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    2.9276    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    4.2834    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.0954   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    2.2364   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    1.5480   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.6746   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.0853    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.3426    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -1.1062    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -3.4143    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -3.2029    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -3.3620    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.7780    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -4.1210   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -4.3810   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -5.3341   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -6.8458   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -7.1443   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -8.6731   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -5.9217    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -7.5533    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -8.3837    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -6.0534    4.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -7.2929    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -5.5269    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -5.2883    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -5.9362   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -2.7427   -3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -2.5347   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.2482   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -1.0101   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -2.1666    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -2.7505   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -3.8774   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.8745   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    2.4288   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    2.9116   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    3.8498   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    2.2399   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.2455   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    4.1004   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.5528   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    2.1616    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    3.6573    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    4.0017    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620    3.4150    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    5.8910    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    5.3043   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5455    5.5366    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790    6.1809    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    7.4943   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    7.7919    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903    8.1579    1.4023 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 20 23  1  0
 23 24  1  0
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 37 38  1  0
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  1 49  1  0
  1 50  1  0
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  3 54  1  0
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 48111  1  0
 48112  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      -6.813  12.944   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.583  11.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.813  10.277   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.583   8.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.813   7.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.583   6.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.813   4.942   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.583   3.608   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.813   2.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.583   0.941   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -9.123   0.941   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.813  -0.393   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.583  -1.726   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.123  -1.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.893  -3.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.123  -4.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.686  -5.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.158  -6.281   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.430  -5.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.545  -3.878   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.416  -2.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.064  -1.433   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.593  -1.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.890  -3.128   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -15.287  -3.775   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -14.640  -0.488   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.843  -4.707   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -11.387  -7.804   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -12.821  -8.366   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.583  -4.394   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.813  -3.060   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.043  -4.394   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.509  -4.259   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.393  -5.789   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.480  -2.290   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.146  -3.060   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.670  -4.525   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.812  -2.290   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.479  -3.060   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.145  -2.290   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.189  -3.060   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.522  -2.290   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.856  -3.060   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.190  -2.290   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.523  -3.060   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.857  -2.290   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.562  -1.672   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.893  -0.393   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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   21   47                                             
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24   27                                             
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   20                                                            
CONECT   28   18   29                                                       
CONECT   29   28                                                            
CONECT   30   16   31   32                                                  
CONECT   31   30   13   32   35                                             
CONECT   32   31   30   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   15                                                            
CONECT   48   14                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0256456
HETATM    1  C1  UNL     1       5.781   7.114   0.714  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.316   6.750   0.608  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.132   5.786  -0.520  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.916   4.536  -0.292  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.515   3.810   0.965  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.077   3.408   0.960  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.808   2.537  -0.238  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.682   1.315  -0.186  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.368   0.533   1.050  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.946   0.098   1.022  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.048   0.764   1.566  1.00  0.00           O  
HETATM   12  O2  UNL     1       1.655  -1.051   0.388  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.413  -1.710   0.223  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.488  -3.082   0.862  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.335  -2.867   2.124  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.130  -4.088   0.004  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.455  -3.532  -0.162  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.624  -4.147  -1.414  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.236  -5.284  -1.753  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.882  -6.251  -1.151  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.657  -7.201  -2.037  1.00  0.00           C  
HETATM   22  O4  UNL     1      -1.232  -8.496  -1.921  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.924  -6.487   0.303  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.398  -6.401   0.892  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.996  -7.697   0.762  1.00  0.00           O  
HETATM   26  C21 UNL     1       0.442  -6.201   2.365  1.00  0.00           C  
HETATM   27  O6  UNL     1      -0.496  -6.212   3.197  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.848  -5.985   2.646  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.556  -6.214   3.947  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.409  -5.541   1.539  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.396  -5.438   0.447  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.002  -2.913  -1.951  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.321  -2.414  -1.610  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.087  -1.776  -2.800  1.00  0.00           C  
HETATM   35  C29 UNL     1      -2.239  -2.822  -0.539  1.00  0.00           C  
HETATM   36  C30 UNL     1       0.008  -1.694  -1.196  1.00  0.00           C  
HETATM   37  O7  UNL     1       0.009  -0.404  -1.828  1.00  0.00           O  
HETATM   38  C31 UNL     1      -0.841   0.604  -1.340  1.00  0.00           C  
HETATM   39  O8  UNL     1      -1.564   0.366  -0.367  1.00  0.00           O  
HETATM   40  C32 UNL     1      -0.920   1.952  -1.940  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.984   2.813  -1.314  1.00  0.00           C  
HETATM   42  C34 UNL     1      -3.335   2.238  -1.519  1.00  0.00           C  
HETATM   43  C35 UNL     1      -4.460   3.070  -0.898  1.00  0.00           C  
HETATM   44  C36 UNL     1      -4.256   3.174   0.588  1.00  0.00           C  
HETATM   45  C37 UNL     1      -5.384   3.940   1.212  1.00  0.00           C  
HETATM   46  C38 UNL     1      -5.455   5.327   0.659  1.00  0.00           C  
HETATM   47  C39 UNL     1      -6.600   6.093   1.323  1.00  0.00           C  
HETATM   48  C40 UNL     1      -6.618   7.478   0.724  1.00  0.00           C  
HETATM   49  H1  UNL     1       6.338   6.502   1.428  1.00  0.00           H  
HETATM   50  H2  UNL     1       5.797   8.207   0.970  1.00  0.00           H  
HETATM   51  H3  UNL     1       6.239   6.985  -0.289  1.00  0.00           H  
HETATM   52  H4  UNL     1       4.005   6.357   1.590  1.00  0.00           H  
HETATM   53  H5  UNL     1       3.681   7.648   0.386  1.00  0.00           H  
HETATM   54  H6  UNL     1       4.509   6.276  -1.442  1.00  0.00           H  
HETATM   55  H7  UNL     1       3.060   5.568  -0.725  1.00  0.00           H  
HETATM   56  H8  UNL     1       4.813   3.864  -1.158  1.00  0.00           H  
HETATM   57  H9  UNL     1       5.994   4.795  -0.187  1.00  0.00           H  
HETATM   58  H10 UNL     1       5.144   2.912   1.067  1.00  0.00           H  
HETATM   59  H11 UNL     1       4.773   4.431   1.874  1.00  0.00           H  
HETATM   60  H12 UNL     1       2.804   2.928   1.903  1.00  0.00           H  
HETATM   61  H13 UNL     1       2.389   4.283   0.850  1.00  0.00           H  
HETATM   62  H14 UNL     1       2.922   3.095  -1.190  1.00  0.00           H  
HETATM   63  H15 UNL     1       1.714   2.236  -0.232  1.00  0.00           H  
HETATM   64  H16 UNL     1       4.749   1.548  -0.308  1.00  0.00           H  
HETATM   65  H17 UNL     1       3.439   0.675  -1.104  1.00  0.00           H  
HETATM   66  H18 UNL     1       3.617   1.085   1.982  1.00  0.00           H  
HETATM   67  H19 UNL     1       4.060  -0.343   1.059  1.00  0.00           H  
HETATM   68  H20 UNL     1      -0.299  -1.106   0.792  1.00  0.00           H  
HETATM   69  H21 UNL     1      -0.477  -3.414   1.256  1.00  0.00           H  
HETATM   70  H22 UNL     1       2.360  -3.203   2.030  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.887  -3.362   3.021  1.00  0.00           H  
HETATM   72  H24 UNL     1       1.282  -1.778   2.448  1.00  0.00           H  
HETATM   73  H25 UNL     1       2.842  -4.121  -0.868  1.00  0.00           H  
HETATM   74  H26 UNL     1       1.570  -4.381  -2.019  1.00  0.00           H  
HETATM   75  H27 UNL     1      -0.379  -5.334  -2.852  1.00  0.00           H  
HETATM   76  H28 UNL     1      -1.684  -6.846  -3.070  1.00  0.00           H  
HETATM   77  H29 UNL     1      -2.709  -7.144  -1.652  1.00  0.00           H  
HETATM   78  H30 UNL     1      -0.565  -8.673  -2.647  1.00  0.00           H  
HETATM   79  H31 UNL     1      -1.739  -5.922   0.816  1.00  0.00           H  
HETATM   80  H32 UNL     1      -1.308  -7.553   0.422  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.302  -8.384   0.944  1.00  0.00           H  
HETATM   82  H34 UNL     1       1.879  -6.053   4.812  1.00  0.00           H  
HETATM   83  H35 UNL     1       2.870  -7.293   4.010  1.00  0.00           H  
HETATM   84  H36 UNL     1       3.420  -5.527   4.052  1.00  0.00           H  
HETATM   85  H37 UNL     1       3.463  -5.288   1.449  1.00  0.00           H  
HETATM   86  H38 UNL     1       1.943  -5.936  -0.436  1.00  0.00           H  
HETATM   87  H39 UNL     1       0.305  -2.743  -3.049  1.00  0.00           H  
HETATM   88  H40 UNL     1      -2.303  -2.535  -3.578  1.00  0.00           H  
HETATM   89  H41 UNL     1      -2.981  -1.248  -2.420  1.00  0.00           H  
HETATM   90  H42 UNL     1      -1.456  -1.010  -3.297  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.269  -2.167   0.353  1.00  0.00           H  
HETATM   92  H44 UNL     1      -3.309  -2.750  -0.930  1.00  0.00           H  
HETATM   93  H45 UNL     1      -2.129  -3.877  -0.299  1.00  0.00           H  
HETATM   94  H46 UNL     1      -1.168   1.874  -3.034  1.00  0.00           H  
HETATM   95  H47 UNL     1       0.081   2.429  -1.907  1.00  0.00           H  
HETATM   96  H48 UNL     1      -1.707   2.912  -0.242  1.00  0.00           H  
HETATM   97  H49 UNL     1      -1.904   3.850  -1.739  1.00  0.00           H  
HETATM   98  H50 UNL     1      -3.520   2.240  -2.639  1.00  0.00           H  
HETATM   99  H51 UNL     1      -3.444   1.245  -1.103  1.00  0.00           H  
HETATM  100  H52 UNL     1      -4.444   4.100  -1.346  1.00  0.00           H  
HETATM  101  H53 UNL     1      -5.407   2.553  -1.091  1.00  0.00           H  
HETATM  102  H54 UNL     1      -4.256   2.162   1.048  1.00  0.00           H  
HETATM  103  H55 UNL     1      -3.275   3.657   0.791  1.00  0.00           H  
HETATM  104  H56 UNL     1      -5.271   4.002   2.326  1.00  0.00           H  
HETATM  105  H57 UNL     1      -6.362   3.415   1.076  1.00  0.00           H  
HETATM  106  H58 UNL     1      -4.544   5.891   0.854  1.00  0.00           H  
HETATM  107  H59 UNL     1      -5.668   5.304  -0.432  1.00  0.00           H  
HETATM  108  H60 UNL     1      -7.546   5.537   1.143  1.00  0.00           H  
HETATM  109  H61 UNL     1      -6.379   6.181   2.397  1.00  0.00           H  
HETATM  110  H62 UNL     1      -6.225   7.494  -0.315  1.00  0.00           H  
HETATM  111  H63 UNL     1      -7.699   7.792   0.726  1.00  0.00           H  
HETATM  112  H64 UNL     1      -6.090   8.158   1.402  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   36   68
CONECT   14   15   16   69
CONECT   15   70   71   72
CONECT   16   17   18   31
CONECT   17   73
CONECT   18   19   32   74
CONECT   19   20   20   75
CONECT   20   21   23
CONECT   21   22   76   77
CONECT   22   78
CONECT   23   24   79   80
CONECT   24   25   26   31
CONECT   25   81
CONECT   26   27   27   28
CONECT   28   29   30   30
CONECT   29   82   83   84
CONECT   30   31   85
CONECT   31   86
CONECT   32   33   36   87
CONECT   33   34   35   36
CONECT   34   88   89   90
CONECT   35   91   92   93
CONECT   36   37
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   94   95
CONECT   41   42   96   97
CONECT   42   43   98   99
CONECT   43   44  100  101
CONECT   44   45  102  103
CONECT   45   46  104  105
CONECT   46   47  106  107
CONECT   47   48  108  109
CONECT   48  110  111  112
END

HMDB0256456
     RDKit          3D
Phorbol-12,13-didecanoate
112115  0  0  0  0  0  0  0  0999 V2000
    5.7807    7.1137    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    6.7504    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    5.7865   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.5364   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5153    3.8101    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    3.4079    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    2.5369   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816    1.3153   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    0.5331    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465    0.0977    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    0.7637    1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552   -1.0512    0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -1.7098    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -3.0822    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.8672    2.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -4.0878    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -3.5324   -0.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -4.1465   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359   -5.2840   -1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -6.2509   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -7.2013   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -8.4964   -1.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -6.4873    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -6.4006    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -7.6966    0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -6.2013    2.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -6.2122    3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -5.9847    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -6.2141    3.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -5.5406    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -5.4379    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -2.9134   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208   -2.4141   -1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867   -1.7764   -2.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388   -2.8215   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081   -1.6940   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.4041   -1.8282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    0.6039   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.3662   -0.3666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    1.9519   -1.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    2.8134   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.2383   -1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    3.0697   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    3.1744    0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    3.9402    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551    5.3269    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    6.0933    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178    7.4775    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380    6.5022    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    8.2071    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    6.9853   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    6.3574    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    7.6482    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    6.2757   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    5.5683   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    3.8641   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    4.7947   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    2.9124    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    4.4310    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    2.9276    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    4.2834    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.0954   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    2.2364   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    1.5480   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    0.6746   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.0853    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -0.3426    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -1.1062    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773   -3.4143    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -3.2029    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -3.3620    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.7780    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -4.1210   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -4.3810   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -5.3341   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -6.8458   -3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -7.1443   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -8.6731   -2.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -5.9217    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -7.5533    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -8.3837    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -6.0534    4.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -7.2929    4.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199   -5.5269    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -5.2883    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -5.9362   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -2.7427   -3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -2.5347   -3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.2482   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -1.0101   -3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -2.1666    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -2.7505   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -3.8774   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    1.8745   -3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    2.4288   -1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    2.9116   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044    3.8498   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    2.2399   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.2455   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    4.1004   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    2.5528   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556    2.1616    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    3.6573    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    4.0017    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3620    3.4150    1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    5.8910    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6683    5.3043   -0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5455    5.5366    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790    6.1809    2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2255    7.4943   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6990    7.7919    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903    8.1579    1.4023 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  2  0
 10 12  1  0
 12 13  1  0
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 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
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 20 23  1  0
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 32 33  1  0
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 36 37  1  0
 37 38  1  0
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  1 49  1  0
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 48112  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-(Decanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-13-yl decanoic acid	Generator
4a-Phorbol 12,13-didecanoate	Generator
4a-Phorbol 12,13-didecanoic acid	Generator
4alpha-Phorbol 12,13-didecanoic acid	Generator
4Α-phorbol 12,13-didecanoate	Generator
4Α-phorbol 12,13-didecanoic acid	Generator
beta-Phorbol-12,13-didecanoate	MeSH, HMDB
Phorbol-12,13-didecanoate, (1ar-(1aalpha,1bbeta,4aalpha,7aalpha,7balpha,8alpha,9beta,9aalpha))-isomer	MeSH, HMDB
4 beta-PDD	MeSH, HMDB
4 alpha-PDD	MeSH, HMDB

Chemical Formula

C₄₀H₆₄O₈

Average Molecular Weight

672.944

Monoisotopic Molecular Weight

672.460119021

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3(O)CC(CO)=CC2C2C(C)(C)C12OC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3

InChI Key

DGOSGFYDFDYMCW-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
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary 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	6.41	ALOGPS
logP	7.73	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	187.75 m³·mol⁻¹	ChemAxon
Polarizability	80.04 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]-	299.53	30932474
DeepCCS	[M+Na]+	273.717	30932474
AllCCS	[M+H]+	254.6	32859911
AllCCS	[M+H-H2O]+	254.3	32859911
AllCCS	[M+NH4]+	254.8	32859911
AllCCS	[M+Na]+	254.9	32859911
AllCCS	[M-H]-	233.1	32859911
AllCCS	[M+Na-2H]-	237.6	32859911
AllCCS	[M+HCOO]-	242.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #1	CCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	4609.4	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #1	CCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	4348.9	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #1	CCCCCCCCCC(=O)OC1C(C)C2(O[Si](C)(C)C)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	5262.4	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #2	CCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	4655.2	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #2	CCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	4402.0	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #2	CCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O[Si](C)(C)C)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	5380.6	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #3	CCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	4641.2	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #3	CCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	4355.6	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TMS,isomer #3	CCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO[Si](C)(C)C)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCCC	5383.6	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4527.2	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4311.7	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	5100.7	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #2	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4537.1	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #2	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4358.2	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #2	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	5082.6	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #3	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4523.4	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #3	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4365.0	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,2TMS,isomer #3	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	5240.7	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,3TMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4488.4	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,3TMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4308.4	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,3TMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4902.3	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4904.5	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4517.5	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #1	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	5326.6	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #2	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4915.9	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #2	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4578.2	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #2	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	5448.0	Standard polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #3	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4924.3	Semi standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #3	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	4545.5	Standard non polar	33892256
4alpha-Phorbol 12,13-didecanoate,1TBDMS,isomer #3	CCCCCCCCCC(=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)C12OC(=O)CCCCCCCCC	5470.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 12,13-didecanoate 10V, Positive-QTOF	splash10-0fk9-0000149000-c1a287345e095a415794	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 12,13-didecanoate 20V, Positive-QTOF	splash10-05fr-2100049000-c9eab1a19026bf99a857	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 12,13-didecanoate 40V, Positive-QTOF	splash10-0006-9000101000-f68fce88031753b05075	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 12,13-didecanoate 10V, Negative-QTOF	splash10-00di-0100109000-ddbd07572c6f384edb3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 12,13-didecanoate 20V, Negative-QTOF	splash10-00di-0000129000-2f76181a82c46fb40513	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 12,13-didecanoate 40V, Negative-QTOF	splash10-052b-9700002000-0054d3501260b5da15f6	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

468032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

537379

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 4alpha-Phorbol 12,13-didecanoate (HMDB0246703)

MOL for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

3D MOL for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

3D SDF for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

3D-SDF for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

PDB for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

3D PDB for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

SMILES for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

INCHI for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

Structure for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

3D Structure for HMDB0246703 (4alpha-Phorbol 12,13-didecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra