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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:39:26 UTC

Update Date

2021-09-26 22:52:17 UTC

HMDB ID

HMDB0244502

Secondary Accession Numbers

None

Metabolite Identification

Common Name

13-Acetylphorbol

Description

4-BIPHENYL-(3-METHOXY)ACETICACID 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 4-BIPHENYL-(3-METHOXY)ACETICACID. This compound has been identified in human blood as reported by (PMID: 31557052 ). 13-acetylphorbol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 13-Acetylphorbol 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


  Mrv1652309102123392D          

 29 32  0  0  0  0            999 V2000
    1.1681    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    4.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    4.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 13 23  1  0  0  0  0
 10 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END

HMDB0244502
     RDKit          3D
13-Acetylphorbol
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.1261   -2.7156   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.2570   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -0.5005   -1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -0.8612    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.5059    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.8862   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.1222   -1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.2253   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -0.3113   -2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.3800   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.7132   -0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -0.4448    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.8073    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.6240    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.2166    3.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.8783    4.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    0.0917    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.1187   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.4533   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664    0.5785   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.5873   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.1887   -1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    1.7539   -3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.1601   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.5326   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.7751    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.0840    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.5433    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.2968    2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -3.1042    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -2.8210   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -3.3204   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.8489   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    2.5895   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -1.1565   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.6152   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.6494   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.0673   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -2.3504   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.3490    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.3938    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -0.4393    4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -1.9474    3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -2.8398    4.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -0.1983    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    1.2076    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.7125   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.9081   -3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    2.3796   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    2.4306   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.5753   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.4169    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.6935    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.6040    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.0084    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.0860    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.4362    3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -0.7745    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.6567    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26  5  1  0
 27  5  1  0
 25 10  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END


  Mrv1652309102123392D          

 29 32  0  0  0  0            999 V2000
    1.1681    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    0.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    2.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561    2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    2.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    2.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896    4.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    4.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    2.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    0.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165   -0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 13 23  1  0  0  0  0
 10 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244502

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3

> <INCHI_KEY>
SDSVJYOOAPRSDA-UHFFFAOYSA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.475

> <EXACT_MASS>
406.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52933696164037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.3397573340000003

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.507530535424806

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.53587869153182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316135453168844

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
104.92889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244502
     RDKit          3D
13-Acetylphorbol
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.1261   -2.7156   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.2570   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -0.5005   -1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -0.8612    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.5059    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.8862   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.1222   -1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.2253   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -0.3113   -2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.3800   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.7132   -0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -0.4448    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.8073    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.6240    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.2166    3.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.8783    4.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    0.0917    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.1187   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.4533   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664    0.5785   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.5873   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.1887   -1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    1.7539   -3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.1601   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.5326   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.7751    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.0840    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.5433    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.2968    2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -3.1042    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -2.8210   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -3.3204   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.8489   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    2.5895   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -1.1565   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.6152   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.6494   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.0673   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -2.3504   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.3490    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.3938    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -0.4393    4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -1.9474    3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -2.8398    4.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -0.1983    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    1.2076    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.7125   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.9081   -3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    2.3796   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    2.4306   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.5753   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.4169    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.6935    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.6040    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.0084    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.0860    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.4362    3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -0.7745    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.6567    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26  5  1  0
 27  5  1  0
 25 10  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.180   0.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.233   1.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.733   0.859   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.785   1.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.338   3.456   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.838   3.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.788   4.319   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.301   2.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.838   3.806   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.786   2.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.250   2.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.303   1.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.144   2.116   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.091   3.655   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.305   4.602   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.389   4.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.849   5.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.285   6.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.615   5.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.407   7.641   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.798   8.303   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.687   5.182   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.421   1.254   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.820   1.482   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.909   0.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.560  -0.570   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.684  -1.622   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.086  -1.017   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.228  -0.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5    6   25                                             
CONECT    5    4    6    9                                                  
CONECT    6    5    4    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   19                                                  
CONECT   10    9    2   11   24                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17   22                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18    9                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   16                                                            
CONECT   23   13                                                            
CONECT   24   10                                                            
CONECT   25    4   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    3                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0244502
HETATM    1  C1  UNL     1       4.126  -2.716  -0.773  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.740  -1.257  -0.825  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.301  -0.500  -1.637  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.776  -0.861   0.046  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.331   0.506   0.077  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.747   0.886  -1.211  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.114   2.122  -1.143  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.730  -0.225  -1.542  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.403  -0.311  -2.983  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.366  -0.380  -0.560  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.832  -1.713  -0.749  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.296  -0.445   0.833  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.625  -0.807   1.900  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.898  -0.624   2.176  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.410  -1.217   3.453  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.376  -1.878   4.126  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.902   0.092   1.404  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.786  -0.119  -0.063  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.908  -1.453  -0.334  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.866   0.579  -0.805  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.060   0.587  -0.455  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.214   1.189  -1.942  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.004   1.754  -3.090  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.908   1.160  -1.796  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.508   0.533  -0.555  1.00  0.00           C  
HETATM   26  C19 UNL     1       1.090   0.775   1.004  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.424   1.084   1.358  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.873   2.543   1.445  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.016   0.297   2.521  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.981  -3.104   0.275  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.178  -2.821  -1.081  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.424  -3.320  -1.393  1.00  0.00           H  
HETATM   33  H4  UNL     1       2.496   0.849  -2.020  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.290   2.590  -2.003  1.00  0.00           H  
HETATM   35  H6  UNL     1       1.369  -1.156  -1.356  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.625  -0.615  -3.216  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.720   0.649  -3.489  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.028  -1.067  -3.558  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.135  -2.350  -0.391  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.977  -1.349   0.710  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.138  -1.394   2.706  1.00  0.00           H  
HETATM   42  H13 UNL     1      -2.892  -0.439   4.082  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.193  -1.947   3.163  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.543  -2.840   4.143  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.934  -0.198   1.709  1.00  0.00           H  
HETATM   46  H17 UNL     1      -2.867   1.208   1.580  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.790  -1.712  -0.700  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.401   0.908  -3.650  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.844   2.380  -2.738  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.359   2.431  -3.709  1.00  0.00           H  
HETATM   51  H22 UNL     1      -1.255   1.575  -2.542  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.383   1.417   0.152  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.478   1.693   0.777  1.00  0.00           H  
HETATM   54  H25 UNL     1       3.935   2.604   1.208  1.00  0.00           H  
HETATM   55  H26 UNL     1       2.589   3.008   2.399  1.00  0.00           H  
HETATM   56  H27 UNL     1       2.293   3.086   0.650  1.00  0.00           H  
HETATM   57  H28 UNL     1       2.291   0.436   3.368  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.978  -0.774   2.259  1.00  0.00           H  
HETATM   59  H30 UNL     1       4.028   0.657   2.782  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   26   27
CONECT    6    7    8   33
CONECT    7   34
CONECT    8    9   10   35
CONECT    9   36   37   38
CONECT   10   11   12   25
CONECT   11   39
CONECT   12   13   26   40
CONECT   13   14   14   41
CONECT   14   15   17
CONECT   15   16   42   43
CONECT   16   44
CONECT   17   18   45   46
CONECT   18   19   20   25
CONECT   19   47
CONECT   20   21   21   22
CONECT   22   23   24   24
CONECT   23   48   49   50
CONECT   24   25   51
CONECT   25   52
CONECT   26   27   53
CONECT   27   28   29
CONECT   28   54   55   56
CONECT   29   57   58   59
END

HMDB0244502
     RDKit          3D
13-Acetylphorbol
 59 62  0  0  0  0  0  0  0  0999 V2000
    4.1261   -2.7156   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.2570   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013   -0.5005   -1.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -0.8612    0.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    0.5059    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    0.8862   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.1222   -1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -0.2253   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -0.3113   -2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.3800   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -1.7132   -0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -0.4448    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.8073    1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.6240    2.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -1.2166    3.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -1.8783    4.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017    0.0917    1.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.1187   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.4533   -0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664    0.5785   -0.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.5873   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.1887   -1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    1.7539   -3.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    1.1601   -1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.5326   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.7751    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.0840    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    2.5433    1.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    0.2968    2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -3.1042    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -2.8210   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237   -3.3204   -1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    0.8489   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    2.5895   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -1.1565   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -0.6152   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.6494   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -1.0673   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -2.3504   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.3490    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.3938    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920   -0.4393    4.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -1.9474    3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434   -2.8398    4.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -0.1983    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    1.2076    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -1.7125   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012    0.9081   -3.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8438    2.3796   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    2.4306   -3.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.5753   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    1.4169    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.6935    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.6040    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.0084    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.0860    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.4362    3.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -0.7745    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    0.6567    2.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26  5  1  0
 27  5  1  0
 25 10  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 29 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₇

Average Molecular Weight

406.475

Monoisotopic Molecular Weight

406.199153306

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3

InChI Key

SDSVJYOOAPRSDA-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
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.63	ALOGPS
logP	-0.34	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.93 m³·mol⁻¹	ChemAxon
Polarizability	42.53 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]-	235.328	30932474
DeepCCS	[M+Na]+	210.392	30932474
AllCCS	[M+H]+	193.0	32859911
AllCCS	[M+H-H2O]+	190.7	32859911
AllCCS	[M+NH4]+	195.2	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13-Acetylphorbol	CC1C(O)C2(OC(C)=O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C	4102.9	Standard polar	33892256
13-Acetylphorbol	CC1C(O)C2(OC(C)=O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C	2925.8	Standard non polar	33892256
13-Acetylphorbol	CC1C(O)C2(OC(C)=O)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C	2972.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rf-3393000000-25869099b1fe8d23bee5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Acetylphorbol GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Acetylphorbol 10V, Negative-QTOF	splash10-0002-2009000000-83eab663f7d7b72fdabf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Acetylphorbol 20V, Negative-QTOF	splash10-0002-1009100000-bbc42c8cd7354e7a9703	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Acetylphorbol 40V, Negative-QTOF	splash10-052f-9004000000-a463bc62ea5e7f0394c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Acetylphorbol 10V, Positive-QTOF	splash10-0002-0009000000-d32e53131d322dc4e299	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Acetylphorbol 20V, Positive-QTOF	splash10-002b-0009100000-7018c04d92608f62fb1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Acetylphorbol 40V, Positive-QTOF	splash10-1090-1449100000-243bd69a10a99328a87c	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

532041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

612057

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 13-Acetylphorbol (HMDB0244502)

MOL for HMDB0244502 (13-Acetylphorbol)

3D MOL for HMDB0244502 (13-Acetylphorbol)

3D SDF for HMDB0244502 (13-Acetylphorbol)

3D-SDF for HMDB0244502 (13-Acetylphorbol)

PDB for HMDB0244502 (13-Acetylphorbol)

3D PDB for HMDB0244502 (13-Acetylphorbol)

SMILES for HMDB0244502 (13-Acetylphorbol)

INCHI for HMDB0244502 (13-Acetylphorbol)

Structure for HMDB0244502 (13-Acetylphorbol)

3D Structure for HMDB0244502 (13-Acetylphorbol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra