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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 17:02:36 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242210

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(-)-Deoxypodophyllotoxin

Description

(-)-Deoxypodophyllotoxin, also known as deoxypicropodophyllin, belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Based on a literature review a significant number of articles have been published on (-)-Deoxypodophyllotoxin. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-deoxypodophyllotoxin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-Deoxypodophyllotoxin 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

  Mrv1533004191517272D          

 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
    4.0668   -6.4729    0.0000 C   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
    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
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 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
 13 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END

HMDB0242210
     RDKit          3D
(-)-Deoxypodophyllotoxin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -2.6948   -3.1105    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -1.8375    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.7890    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.9356    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.1140   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.0776   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.1199   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    1.4227    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.6603    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.6044    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -0.6856    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.9379    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -2.3403   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -2.2443   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -1.5306   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.9637   -3.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -1.0580   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.9093   -4.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.3646   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    1.0910    2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    2.4928    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    2.7988    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    1.3296   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    1.5242    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    2.7636   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    3.8293   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.4385    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104    0.6616    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283    0.5216    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -3.0277    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -3.4012    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -3.8580    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.9106    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.8091   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.2469    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -1.5335    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -2.9268    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -2.8306    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -3.2239   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.6759   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -2.2167   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.9580   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    2.9034    3.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    2.8461    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1832   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    4.7886   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    3.6517   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    3.9644   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421    1.5295    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    0.1564    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -0.1044   -0.4439 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 19  6  1  0
 12  7  1  0
 19 14  1  0
 22  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
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END

  Mrv1533004191517272D          

 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
    4.0668   -6.4729    0.0000 C   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
    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
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 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
 13 29  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242210

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1C2C(COC2=O)CC2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3

> <INCHI_KEY>
ZGLXUQQMLLIKAN-UHFFFAOYSA-N

> <FORMULA>
C22H22O7

> <MOLECULAR_WEIGHT>
398.411

> <EXACT_MASS>
398.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96019701631547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.812052609333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.267886551830654

> <JCHEM_POLAR_SURFACE_AREA>
72.45

> <JCHEM_REFRACTIVITY>
102.4883

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242210
     RDKit          3D
(-)-Deoxypodophyllotoxin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -2.6948   -3.1105    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -1.8375    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.7890    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.9356    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.1140   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.0776   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.1199   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    1.4227    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.6603    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.6044    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -0.6856    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.9379    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -2.3403   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -2.2443   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -1.5306   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.9637   -3.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -1.0580   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.9093   -4.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.3646   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    1.0910    2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    2.4928    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    2.7988    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    1.3296   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    1.5242    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    2.7636   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    3.8293   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.4385    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104    0.6616    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283    0.5216    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -3.0277    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -3.4012    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -3.8580    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.9106    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.8091   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.2469    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -1.5335    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -2.9268    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -2.8306    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -3.2239   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.6759   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -2.2167   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.9580   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    2.9034    3.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    2.8461    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1832   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    4.7886   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    3.6517   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    3.9644   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421    1.5295    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    0.1564    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -0.1044   -0.4439 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 19  6  1  0
 12  7  1  0
 19 14  1  0
 22  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
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-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       7.591 -12.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.554  -3.613   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.983  -6.323   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+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   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   29                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   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   13   21                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0251010
HETATM    1  C1  UNL     1       2.782   0.012   3.559  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.368   0.526   2.400  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.721   0.430   1.169  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.493  -0.163   1.021  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.836  -0.266  -0.201  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.459  -0.884  -0.393  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.628   0.024  -0.299  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.593   1.334   0.047  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.757   2.097   0.106  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.973   1.479  -0.202  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.014   0.139  -0.557  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.840  -0.585  -0.604  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.831  -2.020  -0.980  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.854  -2.866  -0.249  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.554  -3.597   0.875  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.280  -2.844   2.018  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.564  -1.675   1.694  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.670  -0.638   2.359  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.781  -2.053   0.495  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.941   2.466  -0.061  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.342   3.746   0.027  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.020   3.424   0.420  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.530   0.286  -1.270  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.754   0.888  -1.177  1.00  0.00           C  
HETATM   25  O6  UNL     1       3.413   1.430  -2.284  1.00  0.00           O  
HETATM   26  C20 UNL     1       2.894   1.411  -3.576  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.355   0.959   0.064  1.00  0.00           C  
HETATM   28  O7  UNL     1       4.593   1.569   0.151  1.00  0.00           O  
HETATM   29  C22 UNL     1       5.734   0.735  -0.019  1.00  0.00           C  
HETATM   30  H1  UNL     1       1.814   0.530   3.742  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.450   0.170   4.420  1.00  0.00           H  
HETATM   32  H3  UNL     1       2.622  -1.073   3.411  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.031  -0.562   1.893  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.488  -1.283  -1.453  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.632   1.775   0.277  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.971  -0.307  -0.788  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.553  -2.056  -2.074  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.835  -2.480  -0.881  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.382  -3.617  -0.913  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.634  -3.654   0.627  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.169  -4.625   0.977  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.099  -2.658   0.701  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.377   4.253  -0.961  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.867   4.347   0.810  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.069   0.239  -2.259  1.00  0.00           H  
HETATM   46  H17 UNL     1       3.436   2.145  -4.205  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.790   1.574  -3.622  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.077   0.387  -4.011  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.191   0.893  -1.025  1.00  0.00           H  
HETATM   50  H21 UNL     1       6.483   0.979   0.773  1.00  0.00           H  
HETATM   51  H22 UNL     1       5.474  -0.341   0.027  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6   23   23
CONECT    6    7   19   34
CONECT    7    8    8   12
CONECT    8    9   35
CONECT    9   10   10   22
CONECT   10   11   20
CONECT   11   12   12   36
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   19   39
CONECT   15   16   40   41
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   42
CONECT   20   21
CONECT   21   22   43   44
CONECT   23   24   45
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   46   47   48
CONECT   27   28
CONECT   28   29
CONECT   29   49   50   51
END

HMDB0242210
     RDKit          3D
(-)-Deoxypodophyllotoxin
 51 55  0  0  0  0  0  0  0  0999 V2000
   -2.6948   -3.1105    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -1.8375    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.7890    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -0.9356    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.1140   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -0.0776   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    0.1199   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    1.4227    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    1.6603    1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    0.6044    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -0.6856    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -0.9379    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -2.3403   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -2.2443   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -1.5306   -2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.9637   -3.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -1.0580   -3.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -0.9093   -4.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -1.3646   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    1.0910    2.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    2.4928    2.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    2.7988    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783    1.3296   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    1.5242    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    2.7636   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    3.8293   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.4385    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5104    0.6616    1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283    0.5216    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -3.0277    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -3.4012    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -3.8580    1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.9106    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.8091   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.2469    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165   -1.5335    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -2.9268    0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -2.8306    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -3.2239   -1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -0.6759   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -2.2167   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.9580   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712    2.9034    3.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    2.8461    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    2.1832   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    4.7886   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4100    3.6517   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    3.9644   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421    1.5295    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4808    0.1564    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -0.1044   -0.4439 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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 19  6  1  0
 12  7  1  0
 19 14  1  0
 22  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
 13 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isodeoxypodophyllotoxin	HMDB
Deoxypodophyllotoxin, (5R-(5alpha,5abeta,8aalpha))-isomer	HMDB
Deoxypodophyllotoxin, (5alpha,5aalpha,8aalpha)-(+-)-isomer	HMDB
Deoxypodophyllotoxin, (5alpha,5aalpha,8abeta)-(+-)-isomer	HMDB
Deoxypodophyllotoxin, (5R-(5alpha,5aalpha,8abeta))-isomer	HMDB
Deoxypicropodophyllin	HMDB
Deoxypodophyllotoxin, (5R-(5alpha,5abeta,8abeta))-isomer	HMDB
Deoxypodophyllotoxin	HMDB
Deoxypodophyllotoxin, (5R-(5alpha,5aalpha,8aalpha))-isomer	HMDB

Chemical Formula

C₂₂H₂₂O₇

Average Molecular Weight

398.411

Monoisotopic Molecular Weight

398.136553048

IUPAC Name

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

Traditional Name

10-(3,4,5-trimethoxyphenyl)-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)=C1OC)C1C2C(COC2=O)CC2=CC3=C(OCO3)C=C12

InChI Identifier

InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3

InChI Key

ZGLXUQQMLLIKAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a lignan (CPD-8958 )

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	3.23	ALOGPS
logP	2.81	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.49 m³·mol⁻¹	ChemAxon
Polarizability	40.96 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]-	221.141	30932474
DeepCCS	[M+Na]+	196.421	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	193.1	32859911
AllCCS	[M+HCOO]-	192.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Deoxypodophyllotoxin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-0009000000-c1517c76117f4825ef81	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Deoxypodophyllotoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Deoxypodophyllotoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Deoxypodophyllotoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Deoxypodophyllotoxin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Deoxypodophyllotoxin 10V, Positive-QTOF	splash10-000t-0049000000-0e05a46f37a5dfe1f092	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Deoxypodophyllotoxin 20V, Positive-QTOF	splash10-000t-0059000000-5d3608d6e0b15d777b02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Deoxypodophyllotoxin 40V, Positive-QTOF	splash10-0fms-0169000000-b1d50fdfb49beba2caa0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Deoxypodophyllotoxin 10V, Negative-QTOF	splash10-0002-0109000000-2315e944b5a648d40c51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Deoxypodophyllotoxin 20V, Negative-QTOF	splash10-0gba-0009000000-3ede7117463f37b235ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Deoxypodophyllotoxin 40V, Negative-QTOF	splash10-0mjj-1079000000-69e7ad9bb3211d83576b	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

2118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2203

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 (-)-Deoxypodophyllotoxin (HMDB0242210)

MOL for HMDB0242210 ((-)-Deoxypodophyllotoxin)

3D MOL for HMDB0242210 ((-)-Deoxypodophyllotoxin)

3D SDF for HMDB0242210 ((-)-Deoxypodophyllotoxin)

3D-SDF for HMDB0242210 ((-)-Deoxypodophyllotoxin)

PDB for HMDB0242210 ((-)-Deoxypodophyllotoxin)

3D PDB for HMDB0242210 ((-)-Deoxypodophyllotoxin)

SMILES for HMDB0242210 ((-)-Deoxypodophyllotoxin)

INCHI for HMDB0242210 ((-)-Deoxypodophyllotoxin)

Structure for HMDB0242210 ((-)-Deoxypodophyllotoxin)

3D Structure for HMDB0242210 ((-)-Deoxypodophyllotoxin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra