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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:11:17 UTC

Update Date

2021-09-26 23:11:16 UTC

HMDB ID

HMDB0255966

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dibenzo-P-dioxin

Description

Dibenzo-P-dioxin belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on Dibenzo-P-dioxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dibenzo-p-dioxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dibenzo-P-dioxin 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

  Mrv1652309112118002D          

 29 30  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

HMDB0255966
     RDKit          3D
Dibenzo-P-dioxin
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.4944   -3.4606    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960   -2.2202    0.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -2.0557    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -3.0935    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -2.9383    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.6999    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.5371    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.4144   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.2249   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    0.9970   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    1.1734   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    2.4150   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    3.4830   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    0.1451   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    0.3609   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.8210    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -1.0665   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.0851    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -3.3586    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -1.2347   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.6502    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -0.7775    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.2335   -0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    1.5454   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    1.9950   -0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    2.5384   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    3.7881   -1.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    2.7795    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    3.7556    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -3.6508    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -4.2929    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017   -3.5143    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -4.0686    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -3.7456    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -2.3847    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.4754   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.8108   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    4.2868   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    3.9075   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    3.1936   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.0861    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    0.9719    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546    1.8053   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -3.2755    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -3.6831   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -4.1217    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -2.1967    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.3151   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.0110    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    2.1440   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    3.7298   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    4.1104   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    3.1803    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.8288    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    3.8854   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 22  3  1  0
 20  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END

  Mrv1652309112118002D          

 29 30  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255966

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC2=CC(NC(=O)C(N)CO)=C(OC)C=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)

> <INCHI_KEY>
IXWNTLSTOZFSCM-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O6

> <MOLECULAR_WEIGHT>
402.447

> <EXACT_MASS>
402.179086565

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.606548866098436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-hydroxy-N-{2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}propanamide

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.5178365889999998

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.106408951280066

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.800898781570234

> <JCHEM_PKA_STRONGEST_BASIC>
7.687781192494245

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
111.62589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ombrabulin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255966
     RDKit          3D
Dibenzo-P-dioxin
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.4944   -3.4606    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960   -2.2202    0.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -2.0557    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -3.0935    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -2.9383    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.6999    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.5371    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.4144   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.2249   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    0.9970   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    1.1734   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    2.4150   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    3.4830   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    0.1451   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    0.3609   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.8210    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -1.0665   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.0851    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -3.3586    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -1.2347   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.6502    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -0.7775    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.2335   -0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    1.5454   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    1.9950   -0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    2.5384   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    3.7881   -1.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    2.7795    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    3.7556    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -3.6508    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -4.2929    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017   -3.5143    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -4.0686    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -3.7456    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -2.3847    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.4754   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.8108   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    4.2868   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    3.9075   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    3.1936   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.0861    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    0.9719    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546    1.8053   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -3.2755    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -3.6831   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -4.1217    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -2.1967    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.3151   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.0110    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    2.1440   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    3.7298   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    4.1104   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    3.1803    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.8288    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    3.8854   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 22  3  1  0
 20  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21                                                            
CONECT   23    4   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0255966
HETATM    1  C1  UNL     1       5.494  -3.461   1.119  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.996  -2.220   0.720  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.624  -2.056   0.588  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.770  -3.093   0.845  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.419  -2.938   0.717  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.925  -1.700   0.319  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.505  -1.537   0.185  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.052  -0.414  -0.185  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.509  -0.225  -0.328  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.012   0.997  -0.726  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.384   1.173  -0.859  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.846   2.415  -1.261  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.991   3.483  -1.535  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.271   0.145  -0.600  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.631   0.361  -0.743  1.00  0.00           O  
HETATM   16  C13 UNL     1      -7.418   0.821   0.326  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.772  -1.066  -0.205  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.673  -2.085   0.051  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.167  -3.359   0.465  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.401  -1.235  -0.075  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.806  -0.650   0.060  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.172  -0.777   0.181  1.00  0.00           C  
HETATM   23  N1  UNL     1       4.103   0.234  -0.063  1.00  0.00           N  
HETATM   24  C19 UNL     1       3.811   1.545  -0.469  1.00  0.00           C  
HETATM   25  O5  UNL     1       2.667   1.995  -0.672  1.00  0.00           O  
HETATM   26  C20 UNL     1       4.928   2.538  -0.696  1.00  0.00           C  
HETATM   27  N2  UNL     1       4.338   3.788  -1.101  1.00  0.00           N  
HETATM   28  C21 UNL     1       5.632   2.780   0.630  1.00  0.00           C  
HETATM   29  O6  UNL     1       6.606   3.756   0.433  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.122  -3.651   2.153  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.128  -4.293   0.477  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.602  -3.514   1.109  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.133  -4.069   1.157  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.712  -3.746   0.914  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.138  -2.385   0.402  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.457   0.475  -0.417  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.328   1.811  -0.932  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.599   4.287  -2.045  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.641   3.908  -0.577  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.136   3.194  -2.194  1.00  0.00           H  
HETATM   41  H12 UNL     1      -8.227   0.086   0.544  1.00  0.00           H  
HETATM   42  H13 UNL     1      -6.802   0.972   1.242  1.00  0.00           H  
HETATM   43  H14 UNL     1      -7.855   1.805  -0.006  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.660  -3.276   1.438  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.404  -3.683  -0.290  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.963  -4.122   0.451  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.079  -2.197   0.235  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.422   0.315  -0.250  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.131  -0.011   0.071  1.00  0.00           H  
HETATM   50  H21 UNL     1       5.636   2.144  -1.441  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.310   3.730  -1.200  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.739   4.110  -1.998  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.861   3.180   1.317  1.00  0.00           H  
HETATM   54  H25 UNL     1       6.063   1.829   0.994  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.773   3.885  -0.520  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   21
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   10   20
CONECT   10   11   37
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   38   39   40
CONECT   14   15   17
CONECT   15   16
CONECT   16   41   42   43
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   44   45   46
CONECT   20   47
CONECT   21   22   22   48
CONECT   22   23
CONECT   23   24   49
CONECT   24   25   25   26
CONECT   26   27   28   50
CONECT   27   51   52
CONECT   28   29   53   54
CONECT   29   55
END

HMDB0255966
     RDKit          3D
Dibenzo-P-dioxin
 55 56  0  0  0  0  0  0  0  0999 V2000
    5.4944   -3.4606    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960   -2.2202    0.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -2.0557    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -3.0935    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -2.9383    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -1.6999    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -1.5371    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.4144   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092   -0.2249   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    0.9970   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    1.1734   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    2.4150   -1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    3.4830   -1.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    0.1451   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6311    0.3609   -0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.8210    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717   -1.0665   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -2.0851    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1671   -3.3586    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -1.2347   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.6502    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720   -0.7775    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    0.2335   -0.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    1.5454   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    1.9950   -0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    2.5384   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376    3.7881   -1.1010 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317    2.7795    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056    3.7556    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1218   -3.6508    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -4.2929    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017   -3.5143    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -4.0686    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -3.7456    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -2.3847    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4573    0.4754   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.8108   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    4.2868   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412    3.9075   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    3.1936   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    0.0861    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    0.9719    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546    1.8053   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6599   -3.2755    1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -3.6831   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -4.1217    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -2.1967    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.3151   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.0110    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    2.1440   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    3.7298   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    4.1104   -1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    3.1803    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.8288    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    3.8854   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 22  3  1  0
 20  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-3-hydroxy-N-{2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}propanimidate	HMDB

Chemical Formula

C₂₁H₂₆N₂O₆

Average Molecular Weight

402.447

Monoisotopic Molecular Weight

402.179086565

IUPAC Name

2-amino-3-hydroxy-N-{2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl}propanamide

Traditional Name

ombrabulin

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC2=CC(NC(=O)C(N)CO)=C(OC)C=C2)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)

InChI Key

IXWNTLSTOZFSCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Anilide
Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Styrene
N-arylamide
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Organic oxygen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Primary alcohol
Alcohol
Amine
Primary amine
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.67	ALOGPS
logP	1.52	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.8	ChemAxon
pKa (Strongest Basic)	7.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	111.63 m³·mol⁻¹	ChemAxon
Polarizability	43.61 Å³	ChemAxon
Number of Rings	2	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+H]+	188.94	30932474
DeepCCS	[M-H]-	186.582	30932474
DeepCCS	[M-2H]-	220.725	30932474
DeepCCS	[M+Na]+	195.953	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	195.9	32859911
AllCCS	[M+NH4]+	201.1	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	198.3	32859911
AllCCS	[M+Na-2H]-	199.1	32859911
AllCCS	[M+HCOO]-	200.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dibenzo-P-dioxin	COC1=CC(C=CC2=CC(NC(=O)C(N)CO)=C(OC)C=C2)=CC(OC)=C1OC	4877.6	Standard polar	33892256
Dibenzo-P-dioxin	COC1=CC(C=CC2=CC(NC(=O)C(N)CO)=C(OC)C=C2)=CC(OC)=C1OC	3437.8	Standard non polar	33892256
Dibenzo-P-dioxin	COC1=CC(C=CC2=CC(NC(=O)C(N)CO)=C(OC)C=C2)=CC(OC)=C1OC	3758.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dibenzo-P-dioxin,2TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C	3642.6	Semi standard non polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C	3666.2	Standard non polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C	4831.1	Standard polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(N)CO[Si](C)(C)C)[Si](C)(C)C	3489.1	Semi standard non polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(N)CO[Si](C)(C)C)[Si](C)(C)C	3464.9	Standard non polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(N)CO[Si](C)(C)C)[Si](C)(C)C	4812.9	Standard polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N[Si](C)(C)C)[Si](C)(C)C	3523.9	Semi standard non polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N[Si](C)(C)C)[Si](C)(C)C	3522.4	Standard non polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N[Si](C)(C)C)[Si](C)(C)C	4699.9	Standard polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #4	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C	3735.3	Semi standard non polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #4	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C	3720.7	Standard non polar	33892256
Dibenzo-P-dioxin,2TMS,isomer #4	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C	4938.2	Standard polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3476.8	Semi standard non polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3599.0	Standard non polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4295.4	Standard polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3683.8	Semi standard non polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3793.1	Standard non polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4554.6	Standard polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3530.8	Semi standard non polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3663.8	Standard non polar	33892256
Dibenzo-P-dioxin,3TMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4412.4	Standard polar	33892256
Dibenzo-P-dioxin,4TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3576.1	Semi standard non polar	33892256
Dibenzo-P-dioxin,4TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3684.8	Standard non polar	33892256
Dibenzo-P-dioxin,4TMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4125.0	Standard polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4109.6	Semi standard non polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4068.5	Standard non polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4762.4	Standard polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4008.6	Semi standard non polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3878.7	Standard non polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(N)CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4764.6	Standard polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4003.6	Semi standard non polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3961.2	Standard non polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4651.8	Standard polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #4	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4206.3	Semi standard non polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #4	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4082.6	Standard non polar	33892256
Dibenzo-P-dioxin,2TBDMS,isomer #4	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4807.1	Standard polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4144.0	Semi standard non polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4186.0	Standard non polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4400.7	Standard polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4380.2	Semi standard non polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4319.4	Standard non polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #2	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1NC(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4543.8	Standard polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4261.1	Semi standard non polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4215.2	Standard non polar	33892256
Dibenzo-P-dioxin,3TBDMS,isomer #3	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4453.4	Standard polar	33892256
Dibenzo-P-dioxin,4TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4447.8	Semi standard non polar	33892256
Dibenzo-P-dioxin,4TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4424.6	Standard non polar	33892256
Dibenzo-P-dioxin,4TBDMS,isomer #1	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1N(C(=O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4268.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-6009000000-e2170444e300297a581a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzo-P-dioxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzo-P-dioxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzo-P-dioxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzo-P-dioxin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzo-P-dioxin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzo-P-dioxin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dibenzo-P-dioxin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34233428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53413940

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 Dibenzo-P-dioxin (HMDB0255966)

MOL for HMDB0255966 (Dibenzo-P-dioxin)

3D MOL for HMDB0255966 (Dibenzo-P-dioxin)

3D SDF for HMDB0255966 (Dibenzo-P-dioxin)

3D-SDF for HMDB0255966 (Dibenzo-P-dioxin)

PDB for HMDB0255966 (Dibenzo-P-dioxin)

3D PDB for HMDB0255966 (Dibenzo-P-dioxin)

SMILES for HMDB0255966 (Dibenzo-P-dioxin)

INCHI for HMDB0255966 (Dibenzo-P-dioxin)

Structure for HMDB0255966 (Dibenzo-P-dioxin)

3D Structure for HMDB0255966 (Dibenzo-P-dioxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra