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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:42:30 UTC

Update Date

2022-03-07 02:56:52 UTC

HMDB ID

HMDB0041063

Secondary Accession Numbers

HMDB41063

Metabolite Identification

Common Name

1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine

Description

1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine has been detected, but not quantified in, fruits and herbs and spices. This could make 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312222D          

 26 30  0  0  0  0            999 V2000
    2.3765    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0041063
     RDKit          3D
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.7812   -1.6679   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -0.6756   -1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -0.7971   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -1.9238   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -2.0048    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -0.9199    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.2376   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.2811   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    2.5659   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    1.2255   -0.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    0.1193    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.0611    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    1.1584    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    1.1060    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.0072    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.0834    2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.0507    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -2.1248    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.1034    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.9670    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    0.2698    2.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    1.6916    2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    2.0308    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.2911   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.4140   -1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.5239   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -2.2124   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -1.2294   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -2.3879   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -2.7409   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -2.9267    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    3.3505   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    2.9798   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    2.5825   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    2.0213    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9589    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -3.0165    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -2.9350    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    1.9413    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    2.1833    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    2.5876   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    1.0523   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    1.0588   -3.7808 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  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 20  6  1  0
 20 11  1  0
 17 12  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 13 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
M  END


  Mrv0541 05061312222D          

 26 30  0  0  0  0            999 V2000
    2.3765    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041063

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3

> <INCHI_KEY>
FYDZPRHXTQYOIW-UHFFFAOYSA-N

> <FORMULA>
C21H17NO4

> <MOLECULAR_WEIGHT>
347.364

> <EXACT_MASS>
347.115758037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.782967668293004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
3.549115089999999

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.393561537557147

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
96.16449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041063
     RDKit          3D
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.7812   -1.6679   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -0.6756   -1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -0.7971   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -1.9238   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -2.0048    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -0.9199    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.2376   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.2811   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    2.5659   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    1.2255   -0.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    0.1193    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.0611    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    1.1584    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    1.1060    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.0072    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.0834    2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.0507    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -2.1248    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.1034    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.9670    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    0.2698    2.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    1.6916    2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    2.0308    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.2911   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.4140   -1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.5239   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -2.2124   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -1.2294   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -2.3879   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -2.7409   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -2.9267    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    3.3505   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    2.9798   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    2.5825   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    2.0213    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9589    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -3.0165    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -2.9350    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    1.9413    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    2.1833    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    2.5876   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    1.0523   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    1.0588   -3.7808 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  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 20  6  1  0
 20 11  1  0
 17 12  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 13 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.436   1.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.678   0.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.734   2.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.495  -4.282   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.013  -3.866   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.048  -3.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.565  -2.616   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.080  -3.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.319  -0.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.288  -1.216   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.872   0.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.597  -3.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.150  -1.957   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.632  -2.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.217  -1.715   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.185  -1.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.182  -2.548   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.802  -1.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.770  -0.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.735  -1.298   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.287  -0.048   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.354   0.195   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      -0.298  -0.707   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.907   1.445   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.719  -2.647   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.103  -0.233   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    5   12                                                       
CONECT    5    4   14                                                       
CONECT    6    7   13                                                       
CONECT    7    6   16                                                       
CONECT    8   12   17                                                       
CONECT    9   15   18                                                       
CONECT   10   25   26                                                       
CONECT   11    1   19   22                                                  
CONECT   12    4    8   15                                                  
CONECT   13    6   14   19                                                  
CONECT   14    5   13   20                                                  
CONECT   15    9   12   20                                                  
CONECT   16    7   21   23                                                  
CONECT   17    8   18   25                                                  
CONECT   18    9   17   26                                                  
CONECT   19   11   13   21                                                  
CONECT   20   14   15   22                                                  
CONECT   21   16   19   24                                                  
CONECT   22   11   20                                                       
CONECT   23    2   16                                                       
CONECT   24    3   21                                                       
CONECT   25   10   17                                                       
CONECT   26   10   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0041063
HETATM    1  C1  UNL     1      -5.781  -1.668  -1.612  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.797  -0.676  -1.639  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.544  -0.797  -1.061  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.134  -1.924  -0.393  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.868  -2.005   0.173  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.032  -0.920   0.045  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.435   0.238  -0.633  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.540   1.281  -0.702  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.906   2.566  -1.380  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.682   1.225  -0.154  1.00  0.00           N  
HETATM   11  C9  UNL     1       1.083   0.119   0.499  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.340   0.061   1.062  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.184   1.158   0.946  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.453   1.106   1.512  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.903  -0.007   2.188  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.047  -1.083   2.290  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.769  -1.051   1.729  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.916  -2.125   1.832  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.646  -2.103   1.279  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.245  -0.967   0.613  1.00  0.00           C  
HETATM   21  O2  UNL     1       6.206   0.270   2.625  1.00  0.00           O  
HETATM   22  C19 UNL     1       6.395   1.692   2.575  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.481   2.031   1.549  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.681   0.291  -1.181  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.128   1.414  -1.867  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.018   1.524  -3.279  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.785  -2.212  -0.622  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.821  -1.229  -1.663  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.657  -2.388  -2.447  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.840  -2.741  -0.327  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.658  -2.927   0.667  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.181   3.351  -0.931  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.868   2.980  -1.091  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.624   2.582  -2.433  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.811   2.021   0.411  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.382  -1.959   2.815  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.214  -3.017   2.347  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.016  -2.935   1.357  1.00  0.00           H  
HETATM   39  H13 UNL     1       7.438   1.941   2.304  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.049   2.183   3.501  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.976   2.588  -3.541  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.070   1.052  -3.584  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.885   1.059  -3.781  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   20
CONECT    7    8   24   24
CONECT    8    9   10   10
CONECT    9   32   33   34
CONECT   10   11
CONECT   11   12   12   20
CONECT   12   13   17
CONECT   13   14   14   35
CONECT   14   15   23
CONECT   15   16   16   21
CONECT   16   17   36
CONECT   17   18   18
CONECT   18   19   37
CONECT   19   20   20   38
CONECT   21   22
CONECT   22   23   39   40
CONECT   24   25
CONECT   25   26
CONECT   26   41   42   43
END

HMDB0041063
     RDKit          3D
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine
 43 47  0  0  0  0  0  0  0  0999 V2000
   -5.7812   -1.6679   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -0.6756   -1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -0.7971   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -1.9238   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -2.0048    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -0.9199    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.2376   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    1.2811   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063    2.5659   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    1.2255   -0.1538 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    0.1193    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.0611    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    1.1584    0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    1.1060    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.0072    2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -1.0834    2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.0507    1.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164   -2.1248    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -2.1034    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.9670    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    0.2698    2.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    1.6916    2.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    2.0308    1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.2911   -1.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    1.4140   -1.8671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    1.5239   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -2.2124   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   -1.2294   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -2.3879   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398   -2.7409   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580   -2.9267    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    3.3505   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    2.9798   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237    2.5825   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    2.0213    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9589    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -3.0165    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -2.9350    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    1.9413    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    2.1833    3.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    2.5876   -3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    1.0523   -3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847    1.0588   -3.7808 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  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 20  6  1  0
 20 11  1  0
 17 12  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 13 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 22 39  1  0
 22 40  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9ci	HMDB

Chemical Formula

C₂₁H₁₇NO₄

Average Molecular Weight

347.364

Monoisotopic Molecular Weight

347.115758037

IUPAC Name

17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene

Traditional Name

17,18-dimethoxy-20-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene

CAS Registry Number

154490-59-2

SMILES

COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1

InChI Identifier

InChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3

InChI Key

FYDZPRHXTQYOIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Isoquinoline
Naphthalene
Benzodioxole
Anisole
Alkyl aryl ether
Methylpyridine
Pyridine
Benzenoid
Heteroaromatic compound
Oxacycle
Acetal
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041063)
Cell membrane (HMDB: HMDB0041063)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041063)

Source

Exogenous

Exogenous (HMDB: HMDB0041063)

Food

Food (HMDB: HMDB0041063)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041063)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041063)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 - 200 °C	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
Water Solubility	0.0075 g/L	ALOGPS
logP	4.45	ALOGPS
logP	3.55	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	5.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.81 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.16 m³·mol⁻¹	ChemAxon
Polarizability	37.78 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
DarkChem	[M+H]+	180.459	31661259
DarkChem	[M-H]-	182.481	31661259
DeepCCS	[M+H]+	193.7	30932474
DeepCCS	[M-H]-	191.342	30932474
DeepCCS	[M-2H]-	225.425	30932474
DeepCCS	[M+Na]+	200.653	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	179.5	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	185.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.05 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7732 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.28 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2164.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	267.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	170.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	100.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	598.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	580.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	937.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	511.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1809.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	336.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	25.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine	COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1	4334.0	Standard polar	33892256
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine	COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1	2936.2	Standard non polar	33892256
1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine	COC1=C(OC)C2=C(C)N=C3C4=CC5=C(OCO5)C=C4C=CC3=C2C=C1	3414.5	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 - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gb9-0029000000-abe6eb2419b70e30ccba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 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 - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 10V, Positive-QTOF	splash10-0002-0009000000-82a3b57c63701da68137	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 20V, Positive-QTOF	splash10-0002-0009000000-3989ca736a1ce10a3b02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 40V, Positive-QTOF	splash10-0udr-0096000000-aabef0c7ff20b52147c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 10V, Negative-QTOF	splash10-0002-0009000000-ad7f5607c28a620c9bb3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 20V, Negative-QTOF	splash10-0002-0009000000-27451b00ec063015131d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 40V, Negative-QTOF	splash10-0w90-0096000000-11c198dbd3c41a96fbca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 10V, Positive-QTOF	splash10-0002-0009000000-285d9e72a283daa290ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 20V, Positive-QTOF	splash10-0002-0009000000-87ce46586e97dc38bddf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 40V, Positive-QTOF	splash10-0udr-0049000000-2de0deac8d80b256132e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 10V, Negative-QTOF	splash10-0002-0009000000-2282db83d9508a2924b0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 20V, Negative-QTOF	splash10-0002-0009000000-12261fd8f8ea293d1b5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine 40V, Negative-QTOF	splash10-0udr-0049000000-b11e461655ba7cf4106b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB020938

KNApSAcK ID

Not Available

Chemspider ID

30777530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101673185

PDB ID

Not Available

ChEBI ID

175414

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine (HMDB0041063)

MOL for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

3D MOL for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

3D SDF for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

3D-SDF for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

PDB for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

3D PDB for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

SMILES for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

INCHI for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

Structure for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

3D Structure for HMDB0041063 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra