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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:43:09 UTC

Update Date

2021-09-26 22:55:57 UTC

HMDB ID

HMDB0246701

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4alpha-Phorbol

Description

1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-5-one belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. Based on a literature review very few articles have been published on 1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-5-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4alpha-phorbol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4alpha-Phorbol 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


  Mrv1533004171513272D          

 26 29  0  0  0  0            999 V2000
    2.5471   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -3.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -2.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -1.8853    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 22  1  0  0  0  0
  2 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0246701
     RDKit          3D
4alpha-Phorbol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6060   -0.6903    2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.4688    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -0.9365    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.5064   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.6151   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.5534   -2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    1.9789   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    2.0313    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.8751    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    4.1860    1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.3808    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.4707   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.3446    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.2390    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.5333    2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    0.8171    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.3807    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -2.6330    0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.4919   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.5226   -2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -1.6113   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -2.1102   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -0.2618   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.4033   -2.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.3037   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159    0.6445   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.4381    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -0.0506    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -1.7798    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.5524    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.3656   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -0.3462   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.4217   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    2.6586   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    2.5368    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    2.9163    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    4.2945    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    1.5476    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    1.1846   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -0.6431    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.4801    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.2535    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -1.5440    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.2348   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    1.6747    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.4823   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -2.9962    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.4790   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.8774   -2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -2.3636   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -3.2325   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6665   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.9048   -3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.0144   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 25  2  1  0
 23  4  1  0
 23 12  1  0
 17 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
M  END


  Mrv1533004171513272D          

 26 29  0  0  0  0            999 V2000
    2.5471   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -2.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -3.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -2.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807    1.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3283   -2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401   -2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -1.8853    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 22  1  0  0  0  0
  2 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C2(O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3

> <INCHI_KEY>
QGVLYPPODPLXMB-UHFFFAOYSA-N

> <FORMULA>
C20H28O6

> <MOLECULAR_WEIGHT>
364.438

> <EXACT_MASS>
364.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.62263110327896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-5-one

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.7808827443333325

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.231045563777506

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.482950616293962

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316134685030455

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
95.77739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phorbol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246701
     RDKit          3D
4alpha-Phorbol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6060   -0.6903    2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.4688    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -0.9365    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.5064   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.6151   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.5534   -2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    1.9789   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    2.0313    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.8751    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    4.1860    1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.3808    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.4707   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.3446    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.2390    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.5333    2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    0.8171    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.3807    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -2.6330    0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.4919   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.5226   -2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -1.6113   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -2.1102   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -0.2618   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.4033   -2.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.3037   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159    0.6445   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.4381    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -0.0506    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -1.7798    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.5524    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.3656   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -0.3462   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.4217   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    2.6586   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    2.5368    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    2.9163    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    4.2945    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    1.5476    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    1.1846   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -0.6431    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.4801    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.2535    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -1.5440    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.2348   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    1.6747    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.4823   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -2.9962    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.4790   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.8774   -2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -2.3636   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -3.2325   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6665   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.9048   -3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.0144   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 25  2  1  0
 23  4  1  0
 23 12  1  0
 17 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.755  -6.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.702  -4.939   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.202  -5.289   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.755  -6.762   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.150  -4.165   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.026  -5.217   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.597  -2.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.097  -2.341   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.319  -0.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.650  -0.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.528   1.493   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.137   2.155   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.086  -0.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.546  -2.067   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.622  -0.965   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.685  -3.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.632  -4.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.079  -4.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.356  -4.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.026  -2.493   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.240  -1.545   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.149  -3.466   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.115  -4.665   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.097  -3.040   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.853  -1.829   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.367  -3.519   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   24                                             
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20                                                            
CONECT   22   16    2    8   23                                             
CONECT   23   22                                                            
CONECT   24    7    5   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0246701
HETATM    1  C1  UNL     1      -3.606  -0.690   2.430  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.982  -0.469   1.063  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.832  -0.937   0.648  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.568  -0.506  -0.737  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.510   0.615  -0.982  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.104   0.553  -2.256  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.014   1.979  -0.753  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.293   2.031   0.543  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.877   2.875   1.644  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.915   4.186   1.119  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.163   1.381   0.798  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.661   0.471  -0.074  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.517  -0.345   0.835  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.996  -0.239   0.850  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.606  -0.533   2.236  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.761   0.817   0.149  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.359  -1.381   0.203  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.402  -2.633   0.865  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.033  -1.492  -1.238  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.538  -0.523  -2.054  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.511  -1.611  -1.348  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.212  -2.110  -2.735  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.144  -0.262  -1.071  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.130   0.403  -2.319  1.00  0.00           O  
HETATM   25  C20 UNL     1      -3.585   0.304  -0.005  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.816   0.644  -0.076  1.00  0.00           O  
HETATM   27  H1  UNL     1      -4.665  -0.438   2.414  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.075  -0.051   3.136  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.538  -1.780   2.678  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.177  -1.552   1.249  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.913  -1.366  -1.389  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.993  -0.346  -2.662  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.431   2.422  -1.582  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.911   2.659  -0.644  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.862   2.537   1.960  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.137   2.916   2.469  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.107   4.295   0.551  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.203   1.548   1.796  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.331   1.185  -0.639  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.973  -0.643   1.782  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.717  -0.480   2.181  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.222   0.253   2.908  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.352  -1.544   2.575  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.358   1.235  -0.759  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.895   1.675   0.871  1.00  0.00           H  
HETATM   46  H20 UNL     1       4.805   0.482  -0.071  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.302  -2.996   0.651  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.419  -2.479  -1.626  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.072  -0.877  -2.825  1.00  0.00           H  
HETATM   50  H24 UNL     1       0.212  -2.364  -0.587  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.109  -3.233  -2.669  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.739  -1.667  -3.103  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.070  -1.905  -3.426  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.451  -0.014  -2.973  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   25
CONECT    3    4   30
CONECT    4    5   23   31
CONECT    5    6    7   25
CONECT    6   32
CONECT    7    8   33   34
CONECT    8    9   11   11
CONECT    9   10   35   36
CONECT   10   37
CONECT   11   12   38
CONECT   12   13   23   39
CONECT   13   14   17   40
CONECT   14   15   16   17
CONECT   15   41   42   43
CONECT   16   44   45   46
CONECT   17   18   19
CONECT   18   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   23   50
CONECT   22   51   52   53
CONECT   23   24
CONECT   24   54
CONECT   25   26   26
END

HMDB0246701
     RDKit          3D
4alpha-Phorbol
 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.6060   -0.6903    2.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -0.4688    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -0.9365    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682   -0.5064   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.6151   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.5534   -2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    1.9789   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    2.0313    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    2.8751    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    4.1860    1.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.3808    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.4707   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.3446    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.2390    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.5333    2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608    0.8171    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586   -1.3807    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023   -2.6330    0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -1.4919   -1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.5226   -2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105   -1.6113   -1.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -2.1102   -2.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -0.2618   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.4033   -2.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847    0.3037   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8159    0.6445   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646   -0.4381    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -0.0506    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -1.7798    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.5524    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.3656   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -0.3462   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    2.4217   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    2.6586   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    2.5368    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1371    2.9163    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    4.2945    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    1.5476    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    1.1846   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -0.6431    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.4801    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.2535    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -1.5440    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.2348   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    1.6747    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8052    0.4823   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -2.9962    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.4790   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.8774   -2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -2.3636   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -3.2325   -2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -1.6665   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.9048   -3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.0144   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  5 25  1  0
 25 26  2  0
 25  2  1  0
 23  4  1  0
 23 12  1  0
 17 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 24 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-a-PHR	Generator, HMDB
4-Α-PHR	Generator, HMDB
4alpha-Phorbol	MeSH
Isophorbol	MeSH, HMDB
4-alpha-Phorbol	MeSH, HMDB
beta-Phorbol	MeSH, HMDB
Phorbol, (1ar-(1aalpha,1bbeta,4aalpha,7aalpha,7balpha,8alpha,9beta,9bbeta))-isomer	MeSH, HMDB
4a-Phorbol	Generator
4Α-phorbol	Generator
Phorbol	MeSH

Chemical Formula

C₂₀H₂₈O₆

Average Molecular Weight

364.438

Monoisotopic Molecular Weight

364.188588622

IUPAC Name

1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-5-one

Traditional Name

phorbol

CAS Registry Number

Not Available

SMILES

CC1C(O)C2(O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C

InChI Identifier

InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3

InChI Key

QGVLYPPODPLXMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Tigliane diterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Cyclopropanol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Cytoplasm (HMDB: HMDB0256452)
extracellular (HMDB: HMDB0256452)
Microsome (HMDB: HMDB0256452)
Mitochondrion (HMDB: HMDB0256452)
cytosol (HMDB: HMDB0256452)
Membrane (HMDB: HMDB0256452)
Lysosome (HMDB: HMDB0256452)
actin cytoskeleton (HMDB: HMDB0256452)
Cell junction (HMDB: HMDB0256452)
Membrane (HMDB: HMDB0256452)
ribosome (HMDB: HMDB0256452)
nuclear membrane (HMDB: HMDB0256452)
Mitochondrion matrix (HMDB: HMDB0256452)
Cytoskeleton (HMDB: HMDB0256452)
Cell surface (HMDB: HMDB0256452)
Synaptic vesicle (HMDB: HMDB0256452)
Sarcoplasmic reticulum (HMDB: HMDB0256452)
Nucleolus (HMDB: HMDB0256452)
Extracellular matrix (HMDB: HMDB0256452)
focal adhesion (HMDB: HMDB0256452)
microtubule (HMDB: HMDB0256452)
Basolateral cell membrane (HMDB: HMDB0256452)
actin filament (HMDB: HMDB0256452)
endocytic vesicle (HMDB: HMDB0256452)
Endosome (HMDB: HMDB0256452)
Caveola (HMDB: HMDB0256452)
Apical cell membrane (HMDB: HMDB0256452)
perinuclear region (HMDB: HMDB0256452)

Organelle

Endoplasmic reticulum (HMDB: HMDB0256452)
golgi apparatus (HMDB: HMDB0256452)

Endosome

early endosome (HMDB: HMDB0256452)

Vesicle

cytoplasmic vesicle (HMDB: HMDB0256452)

Secretory vesicle (HMDB: HMDB0256452)

Biofluid or Excreta

Biofluid and excreta (HMDB: HMDB0256452)

Process

Naturally occurring process

Biological process

Biochemical pathway

Cell cycle (HMDB: HMDB0256452)

Signaling pathway

Apoptosis (HMDB: HMDB0256452)
Phototransduction (HMDB: HMDB0256452)

Metabolic pathway

Metabolic Pathways (HMDB: HMDB0256452)
Fatty Acid Metabolism (HMDB: HMDB0256452)
Insulin secretion (HMDB: HMDB0256452)
Arachidonic Acid Metabolism (HMDB: HMDB0256452)
Nucleotide Excision Repair (HMDB: HMDB0256452)
Ether Lipid Metabolism (HMDB: HMDB0256452)
Ether lipid metabolism (HMDB: HMDB0256452)

Physiological pathway

DNA replication (HMDB: HMDB0256452)
Long-term potentiation (HMDB: HMDB0256452)
Melanogenesis (HMDB: HMDB0256452)

Cellular process

Apoptosis (HMDB: HMDB0256452)

Biochemical process

Endocytosis (HMDB: HMDB0256452)
Cell cycle (HMDB: HMDB0256452)

Phenothiazines (HMDB: HMDB0256452)

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	0.31	ALOGPS
logP	-0.78	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.78 m³·mol⁻¹	ChemAxon
Polarizability	38.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	226.175	30932474
DeepCCS	[M+Na]+	201.375	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4alpha-Phorbol,1TMS,isomer #1	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	3090.7	Semi standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #1	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	2795.3	Standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #1	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	3450.7	Standard polar	33892256
4alpha-Phorbol,1TMS,isomer #2	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	3064.1	Semi standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #2	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	2807.1	Standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #2	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	3469.2	Standard polar	33892256
4alpha-Phorbol,1TMS,isomer #3	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3185.0	Semi standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #3	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	2815.0	Standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #3	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3450.8	Standard polar	33892256
4alpha-Phorbol,1TMS,isomer #4	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3183.5	Semi standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #4	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	2862.6	Standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #4	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3476.9	Standard polar	33892256
4alpha-Phorbol,1TMS,isomer #5	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	3095.4	Semi standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #5	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	2805.5	Standard non polar	33892256
4alpha-Phorbol,1TMS,isomer #5	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	3379.0	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	3008.1	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	2915.6	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	3393.6	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #10	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	2990.5	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #10	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	2920.0	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #10	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	3336.7	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #2	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	3040.1	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #2	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	2859.5	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #2	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	3375.6	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #3	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	3010.7	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #3	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	2868.4	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #3	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	3371.9	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #4	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2952.7	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #4	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2849.4	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #4	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	3300.8	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #5	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	2985.8	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #5	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	2935.0	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #5	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	3414.1	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #6	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	3005.8	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #6	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	2880.9	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #6	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	3383.0	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #7	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	2971.9	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #7	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	2874.3	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #7	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	3307.4	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #8	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3113.0	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #8	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	2923.7	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #8	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3400.3	Standard polar	33892256
4alpha-Phorbol,2TMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	3023.7	Semi standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	2860.2	Standard non polar	33892256
4alpha-Phorbol,2TMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	3300.1	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	2924.2	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	2952.5	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O)C1=O	3304.9	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #10	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	2908.4	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #10	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	2953.5	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #10	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C)C1=O	3251.6	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #2	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	2932.1	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #2	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	2974.4	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #2	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	3287.9	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #3	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2893.8	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #3	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2946.4	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #3	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	3237.9	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	2942.8	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	2916.7	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	3280.5	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #5	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2902.5	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #5	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2886.4	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #5	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	3221.0	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #6	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2932.4	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #6	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2907.7	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #6	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	3198.0	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #7	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	2893.8	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #7	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	2982.8	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #7	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O)C1=O	3311.4	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #8	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	2909.1	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #8	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	2981.1	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #8	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	3241.3	Standard polar	33892256
4alpha-Phorbol,3TMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	2913.8	Semi standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	2918.2	Standard non polar	33892256
4alpha-Phorbol,3TMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	3220.2	Standard polar	33892256
4alpha-Phorbol,4TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	2862.8	Semi standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	3001.2	Standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O)C1=O	3197.4	Standard polar	33892256
4alpha-Phorbol,4TMS,isomer #2	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2864.3	Semi standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #2	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2963.2	Standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #2	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	3145.9	Standard polar	33892256
4alpha-Phorbol,4TMS,isomer #3	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2893.6	Semi standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #3	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2989.3	Standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #3	CC1=CC2C(O[Si](C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	3087.5	Standard polar	33892256
4alpha-Phorbol,4TMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2897.0	Semi standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2939.7	Standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	3092.3	Standard polar	33892256
4alpha-Phorbol,4TMS,isomer #5	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	2869.0	Semi standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #5	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	3003.3	Standard non polar	33892256
4alpha-Phorbol,4TMS,isomer #5	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O)C(C)C32O[Si](C)(C)C)C1=O	3126.2	Standard polar	33892256
4alpha-Phorbol,5TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2861.3	Semi standard non polar	33892256
4alpha-Phorbol,5TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2990.8	Standard non polar	33892256
4alpha-Phorbol,5TMS,isomer #1	CC1=CC2C(O[Si](C)(C)C)(CC(CO[Si](C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C32O[Si](C)(C)C)C1=O	2971.0	Standard polar	33892256
4alpha-Phorbol,1TBDMS,isomer #1	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3327.2	Semi standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #1	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3043.1	Standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #1	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3599.3	Standard polar	33892256
4alpha-Phorbol,1TBDMS,isomer #2	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3295.6	Semi standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #2	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3050.9	Standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #2	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3589.3	Standard polar	33892256
4alpha-Phorbol,1TBDMS,isomer #3	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3428.7	Semi standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #3	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3057.1	Standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #3	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3596.9	Standard polar	33892256
4alpha-Phorbol,1TBDMS,isomer #4	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3413.1	Semi standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #4	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3110.5	Standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #4	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3596.9	Standard polar	33892256
4alpha-Phorbol,1TBDMS,isomer #5	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3336.3	Semi standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #5	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3048.7	Standard non polar	33892256
4alpha-Phorbol,1TBDMS,isomer #5	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3504.1	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3489.4	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3359.7	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3598.9	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #10	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3456.7	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #10	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3359.8	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #10	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3530.9	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #2	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3531.3	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #2	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3299.0	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #2	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3614.5	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #3	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3508.3	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #3	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3302.3	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #3	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3585.4	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #4	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3433.8	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #4	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3283.5	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #4	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3519.0	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #5	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3461.8	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #5	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3374.7	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #5	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3594.6	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #6	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3500.4	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #6	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3315.8	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #6	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3597.5	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #7	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3444.8	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #7	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3305.1	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #7	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3504.6	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #8	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3586.0	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #8	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3367.5	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #8	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O	3614.7	Standard polar	33892256
4alpha-Phorbol,2TBDMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3504.1	Semi standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3294.8	Standard non polar	33892256
4alpha-Phorbol,2TBDMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3525.5	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3654.3	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3549.9	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3609.3	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #10	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3595.5	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #10	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3545.8	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #10	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3535.6	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #2	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3643.2	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #2	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3570.3	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #2	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3563.3	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #3	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3593.9	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #3	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3537.8	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #3	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3511.1	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3664.3	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3501.2	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3587.5	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #5	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3601.2	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #5	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3472.0	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #5	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3527.4	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #6	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3633.7	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #6	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3489.7	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #6	CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3475.1	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #7	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3603.7	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #7	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3576.9	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #7	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O)C1=O	3594.5	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #8	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3598.9	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #8	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3568.5	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #8	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3492.5	Standard polar	33892256
4alpha-Phorbol,3TBDMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3608.3	Semi standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3498.8	Standard non polar	33892256
4alpha-Phorbol,3TBDMS,isomer #9	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3503.2	Standard polar	33892256
4alpha-Phorbol,4TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3801.0	Semi standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3732.5	Standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #1	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O)C1=O	3520.9	Standard polar	33892256
4alpha-Phorbol,4TBDMS,isomer #2	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3764.0	Semi standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #2	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3688.9	Standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #2	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3467.7	Standard polar	33892256
4alpha-Phorbol,4TBDMS,isomer #3	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3802.3	Semi standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #3	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3713.8	Standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #3	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3382.9	Standard polar	33892256
4alpha-Phorbol,4TBDMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3804.7	Semi standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3650.5	Standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #4	CC1=CC2C(O)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3414.3	Standard polar	33892256
4alpha-Phorbol,4TBDMS,isomer #5	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3776.6	Semi standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #5	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3732.3	Standard non polar	33892256
4alpha-Phorbol,4TBDMS,isomer #5	CC1=CC2C(O[Si](C)(C)C(C)(C)C)(CC(CO[Si](C)(C)C(C)(C)C)=CC3C4C(C)(C)C4(O[Si](C)(C)C(C)(C)C)C(O)C(C)C32O[Si](C)(C)C(C)(C)C)C1=O	3430.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-Phorbol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0r2c-5967000000-4ca0344012c91a0481dd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-Phorbol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4alpha-Phorbol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 10V, Positive-QTOF	splash10-0002-0009000000-876ee8e326d14649403c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 20V, Positive-QTOF	splash10-00mk-0109000000-7d87fa846f1282b56dd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 40V, Positive-QTOF	splash10-0006-9478000000-6a9d7d74b43ea807a9ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 10V, Negative-QTOF	splash10-03di-0009000000-fa7fdb3fe8f279ab2601	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 20V, Negative-QTOF	splash10-03di-0009000000-beb72053dcd86ef652fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4alpha-Phorbol 40V, Negative-QTOF	splash10-074l-4159000000-7cc6df6ded2425c6c428	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

256435

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

290670

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 (HMDB0246701)

MOL for HMDB0246701 (4alpha-Phorbol)

3D MOL for HMDB0246701 (4alpha-Phorbol)

3D SDF for HMDB0246701 (4alpha-Phorbol)

3D-SDF for HMDB0246701 (4alpha-Phorbol)

PDB for HMDB0246701 (4alpha-Phorbol)

3D PDB for HMDB0246701 (4alpha-Phorbol)

SMILES for HMDB0246701 (4alpha-Phorbol)

INCHI for HMDB0246701 (4alpha-Phorbol)

Structure for HMDB0246701 (4alpha-Phorbol)

3D Structure for HMDB0246701 (4alpha-Phorbol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra