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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:38:36 UTC

Update Date

2021-09-26 22:55:49 UTC

HMDB ID

HMDB0246627

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-Demethylepipodophyllotoxin

Description

4'-Demethylepipodophyllotoxin belongs to the class of organic compounds known as podophyllotoxins. These are tetralin lignans in which the benzene moiety of the tetralin skeleton is fused to a 1,3-dioxolane and the cyclohexane is fused to a butyrolactone (pyrrolidin-2-one). Based on a literature review a significant number of articles have been published on 4'-Demethylepipodophyllotoxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4'-demethylepipodophyllotoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4'-Demethylepipodophyllotoxin 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

  Mrv1533004171520102D          

 29 33  0  0  0  0            999 V2000
    1.9233   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END

HMDB0246627
     RDKit          3D
4'-Demethylepipodophyllotoxin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.7067    3.5891    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    2.5455    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.3253    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.9409    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.3116    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.6465    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.4015    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    1.4855   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    2.4196   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    2.2579   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    1.1350    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.2208    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -1.0330    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.1469    1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -2.0448    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -3.4843    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -3.9330   -0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -2.7823   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -2.7599   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.9697    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    3.2941   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.2220   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.5824   -1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.1784   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -0.8026   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.7001   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -2.9798   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    0.4377    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.8099   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.4250    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    3.8369    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    4.5129    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    1.6624    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -0.4833    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.6244   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    1.0481    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -1.0206    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -1.8463    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -1.8117   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -3.9580    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -3.7901    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.6555    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    5.1922   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    4.3267   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.1938   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -2.8794   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -3.5126   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -3.5214   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    0.1496   -0.4795 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28  3  1  0
 20  6  1  0
 12  7  1  0
 20 15  1  0
 23  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
M  END

  Mrv1533004171520102D          

 29 33  0  0  0  0            999 V2000
    1.9233   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 12 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246627

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3

> <INCHI_KEY>
YVCVYCSAAZQOJI-UHFFFAOYSA-N

> <FORMULA>
C21H20O8

> <MOLECULAR_WEIGHT>
400.383

> <EXACT_MASS>
400.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66761693523068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.4769042133333325

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.015760306573444

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.330432884682493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.229310382900084

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
99.4227

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246627
     RDKit          3D
4'-Demethylepipodophyllotoxin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.7067    3.5891    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    2.5455    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.3253    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.9409    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.3116    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.6465    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.4015    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    1.4855   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    2.4196   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    2.2579   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    1.1350    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.2208    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -1.0330    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.1469    1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -2.0448    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -3.4843    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -3.9330   -0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -2.7823   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -2.7599   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.9697    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    3.2941   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.2220   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.5824   -1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.1784   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -0.8026   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.7001   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -2.9798   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    0.4377    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.8099   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.4250    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    3.8369    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    4.5129    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    1.6624    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -0.4833    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.6244   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    1.0481    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -1.0206    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -1.8463    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -1.8117   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -3.9580    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -3.7901    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.6555    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    5.1922   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    4.3267   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.1938   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -2.8794   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -3.5126   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -3.5214   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    0.1496   -0.4795 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 28  3  1  0
 20  6  1  0
 12  7  1  0
 20 15  1  0
 23  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.590 -11.313   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.590  -9.773   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.924  -9.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591  -9.003   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.925  -9.773   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.925 -11.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -9.773   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.258 -11.313   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.554  -3.613   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.983  -6.323   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.723  -2.367   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.628  -3.613   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.723  -4.859   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   29                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   12   21                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0246627
HETATM    1  C1  UNL     1      -2.707   3.589   1.498  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.420   2.545   0.948  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.929   1.325   0.582  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.620   0.941   0.708  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.195  -0.312   0.316  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.200  -0.647   0.508  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.181   0.402   0.070  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.862   1.486  -0.695  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.859   2.420  -0.983  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.125   2.258  -0.513  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.415   1.135   0.265  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.462   0.221   0.552  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.737  -1.033   1.300  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.090  -1.147   1.629  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.263  -2.045   0.350  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.361  -3.484   0.538  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.384  -3.933  -0.453  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.625  -2.782  -0.873  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.142  -2.760  -2.013  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.707  -1.970   0.317  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.917   3.294  -0.922  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.114   4.222  -1.629  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.838   3.582  -1.709  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.095  -1.178  -0.203  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.435  -0.803  -0.339  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.350  -1.700  -0.875  1.00  0.00           O  
HETATM   27  C20 UNL     1      -3.920  -2.980  -1.276  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.869   0.438   0.045  1.00  0.00           C  
HETATM   29  O8  UNL     1      -5.204   0.810  -0.091  1.00  0.00           O  
HETATM   30  H1  UNL     1      -1.636   3.425   1.660  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.111   3.837   2.528  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.771   4.513   0.855  1.00  0.00           H  
HETATM   33  H4  UNL     1      -0.904   1.662   1.144  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.288  -0.483   1.682  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.124   1.624  -1.082  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.432   1.048   0.615  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.112  -1.021   2.210  1.00  0.00           H  
HETATM   38  H9  UNL     1       4.465  -1.846   1.031  1.00  0.00           H  
HETATM   39  H10 UNL     1       2.583  -1.812  -0.715  1.00  0.00           H  
HETATM   40  H11 UNL     1       3.338  -3.958   0.342  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.910  -3.790   1.503  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.429  -2.655   1.203  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.070   5.192  -1.126  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.570   4.327  -2.635  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.873  -2.194  -0.522  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.199  -2.879  -2.110  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.435  -3.513  -0.436  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.830  -3.521  -1.643  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.850   0.150  -0.480  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   33
CONECT    5    6   24   24
CONECT    6    7   20   34
CONECT    7    8    8   12
CONECT    8    9   35
CONECT    9   10   10   23
CONECT   10   11   21
CONECT   11   12   12   36
CONECT   12   13
CONECT   13   14   15   37
CONECT   14   38
CONECT   15   16   20   39
CONECT   16   17   40   41
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   42
CONECT   21   22
CONECT   22   23   43   44
CONECT   24   25   45
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   46   47   48
CONECT   28   29
CONECT   29   49
END

HMDB0246627
     RDKit          3D
4'-Demethylepipodophyllotoxin
 49 53  0  0  0  0  0  0  0  0999 V2000
   -2.7067    3.5891    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    2.5455    0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    1.3253    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.9409    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.3116    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.6465    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.4015    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    1.4855   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    2.4196   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    2.2579   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    1.1350    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    0.2208    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -1.0330    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.1469    1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -2.0448    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -3.4843    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838   -3.9330   -0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -2.7823   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -2.7599   -2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.9697    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    3.2941   -0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.2220   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    3.5824   -1.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.1784   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -0.8026   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -1.7001   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -2.9798   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    0.4377    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.8099   -0.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    3.4250    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    3.8369    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    4.5129    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    1.6624    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -0.4833    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.6244   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318    1.0481    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -1.0206    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649   -1.8463    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -1.8117   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -3.9580    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -3.7901    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -2.6555    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    5.1922   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    4.3267   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.1938   -0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -2.8794   -2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -3.5126   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298   -3.5214   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503    0.1496   -0.4795 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
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 10 21  1  0
 21 22  1  0
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  5 24  2  0
 24 25  1  0
 25 26  1  0
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 25 28  2  0
 28 29  1  0
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 20  6  1  0
 12  7  1  0
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 23  9  1  0
  1 30  1  0
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 11 36  1  0
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 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₈

Average Molecular Weight

400.383

Monoisotopic Molecular Weight

400.115817604

IUPAC Name

16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one

Traditional Name

16-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12

InChI Identifier

InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3

InChI Key

YVCVYCSAAZQOJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as podophyllotoxins. These are tetralin lignans in which the benzene moiety of the tetralin skeleton is fused to a 1,3-dioxolane and the cyclohexane is fused to a butyrolactone (pyrrolidin-2-one).

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Podophyllotoxins

Direct Parent

Podophyllotoxins

Alternative Parents

Substituents

Podophyllotoxin
1-aryltetralin lignan
Linear furanonaphthodioxole
Naphthofuran
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Tetralin
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.84	ALOGPS
logP	1.48	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.42 m³·mol⁻¹	ChemAxon
Polarizability	39.67 Å³	ChemAxon
Number of Rings	5	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]-	219.921	30932474
DeepCCS	[M+Na]+	195.149	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Demethylepipodophyllotoxin	COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12	4966.1	Standard polar	33892256
4'-Demethylepipodophyllotoxin	COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12	3336.3	Standard non polar	33892256
4'-Demethylepipodophyllotoxin	COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(O)C2=CC3=C(OCO3)C=C12	3522.7	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 - 4'-Demethylepipodophyllotoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1009000000-932ee2b6f0dfdf316423	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Demethylepipodophyllotoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Demethylepipodophyllotoxin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Demethylepipodophyllotoxin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Demethylepipodophyllotoxin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Demethylepipodophyllotoxin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Demethylepipodophyllotoxin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Demethylepipodophyllotoxin GC-MS (TBDMS_2_1) - 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 - 4'-Demethylepipodophyllotoxin 10V, Positive-QTOF	splash10-0udi-0020900000-7ed8299a4c9982846e3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Demethylepipodophyllotoxin 20V, Positive-QTOF	splash10-0udi-0054900000-e154fec75c0b0a4834b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Demethylepipodophyllotoxin 40V, Positive-QTOF	splash10-056r-0029000000-1a0fb56784b319840682	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Demethylepipodophyllotoxin 10V, Negative-QTOF	splash10-0002-0009000000-1e76ca5e9ac97151bd0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Demethylepipodophyllotoxin 20V, Negative-QTOF	splash10-0fxt-0009000000-42437a75bc03dc887f79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Demethylepipodophyllotoxin 40V, Negative-QTOF	splash10-006t-1079000000-558cbc33e5b354723b2d	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

437576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

500181

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 4'-Demethylepipodophyllotoxin (HMDB0246627)

MOL for HMDB0246627 (4'-Demethylepipodophyllotoxin)

3D MOL for HMDB0246627 (4'-Demethylepipodophyllotoxin)

3D SDF for HMDB0246627 (4'-Demethylepipodophyllotoxin)

3D-SDF for HMDB0246627 (4'-Demethylepipodophyllotoxin)

PDB for HMDB0246627 (4'-Demethylepipodophyllotoxin)

3D PDB for HMDB0246627 (4'-Demethylepipodophyllotoxin)

SMILES for HMDB0246627 (4'-Demethylepipodophyllotoxin)

INCHI for HMDB0246627 (4'-Demethylepipodophyllotoxin)

Structure for HMDB0246627 (4'-Demethylepipodophyllotoxin)

3D Structure for HMDB0246627 (4'-Demethylepipodophyllotoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra