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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:04:34 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033360

Secondary Accession Numbers

HMDB33360

Metabolite Identification

Common Name

Isodomesticine

Description

Isodomesticine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Isodomesticine is a very strong basic compound (based on its pKa). Outside of the human body, isodomesticine has been detected, but not quantified in, a few different foods, such as herbs and spices, sweet bay, and tea. This could make isodomesticine a potential biomarker for the consumption of these foods.

Structure

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

HMDB0033360
     RDKit          3D
Isodomesticine
 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8684    2.7786    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    2.3230   -0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    1.9382   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    3.0161    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    4.3281   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    2.8151    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    1.5429    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.4878    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    0.6916    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.4812   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.3267   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -1.4420   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -2.6919   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -2.8832   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.7548    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -2.0122    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.8384    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -1.0030    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.1041   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.0227    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    1.2472    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -3.6207   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -2.9261   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.6182   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    2.1465    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    3.8380    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    2.7079   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    5.0795   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    3.6929    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5600   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -3.8345    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.7095   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.6294    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.8060    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.6314   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -0.5352   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -2.1552   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -0.4764    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.2324   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.1000    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    1.1470    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -3.3399   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -2.8300    0.2999 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
  9  3  1  0
 15 10  1  0
 21  7  1  0
 17  8  1  0
 24 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
M  END


  Mrv0541 02241209232D          

 24 28  0  0  0  0            999 V2000
   -0.2828   -2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -2.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    2.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    2.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -1.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112    0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033360

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C3=CC4=C(OCO4)C=C3CC3N(C)CCC(C=C1O)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3

> <INCHI_KEY>
OGJUMNZGTZWIBO-UHFFFAOYSA-N

> <FORMULA>
C19H19NO4

> <MOLECULAR_WEIGHT>
325.3585

> <EXACT_MASS>
325.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.233333268050764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(19),2,4(8),9,16(20),17-hexaen-18-ol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.863408908

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.872329998743577

> <JCHEM_PKA_STRONGEST_BASIC>
7.078234277074988

> <JCHEM_POLAR_SURFACE_AREA>
51.160000000000004

> <JCHEM_REFRACTIVITY>
90.2373

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(19),2,4(8),9,16(20),17-hexaen-18-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033360
     RDKit          3D
Isodomesticine
 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8684    2.7786    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    2.3230   -0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    1.9382   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    3.0161    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    4.3281   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    2.8151    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    1.5429    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.4878    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    0.6916    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.4812   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.3267   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -1.4420   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -2.6919   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -2.8832   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.7548    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -2.0122    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.8384    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -1.0030    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.1041   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.0227    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    1.2472    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -3.6207   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -2.9261   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.6182   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    2.1465    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    3.8380    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    2.7079   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    5.0795   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    3.6929    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5600   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -3.8345    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.7095   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.6294    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.8060    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.6314   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -0.5352   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -2.1552   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -0.4764    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.2324   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.1000    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    1.1470    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -3.3399   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -2.8300    0.2999 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
  9  3  1  0
 15 10  1  0
 21  7  1  0
 17  8  1  0
 24 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.528  -4.531   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.830  -4.985   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.039  -3.927   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.737  -2.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.794  -1.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.492   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.701   1.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.247   2.569   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.154   3.776   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.247   4.985   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.888   4.533   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.888   3.021   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.680   1.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.981   0.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.075  -0.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.227  -1.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.830  -3.021   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.342  -2.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.644  -1.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.585   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.888   1.510   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.248   1.964   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.154  -0.603   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.399  -4.381   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    8   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16    4   15   17                                                  
CONECT   17    1   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   15   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0033360
HETATM    1  C1  UNL     1       2.868   2.779   0.451  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.867   2.323  -0.486  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.647   1.938  -0.131  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.253   3.016   0.043  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.182   4.328  -0.171  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.562   2.815   0.420  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.028   1.543   0.640  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.141   0.488   0.467  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.191   0.692   0.080  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.022  -0.481  -0.122  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.311  -0.327  -0.558  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.120  -1.442  -0.806  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.592  -2.692  -0.605  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.310  -2.883  -0.172  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.487  -1.755   0.081  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.885  -2.012   0.535  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.700  -0.838   0.744  1.00  0.00           C  
HETATM   18  N1  UNL     1      -3.004  -1.003   0.093  1.00  0.00           N  
HETATM   19  C16 UNL     1      -2.879  -1.104  -1.335  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.950  -0.023   0.489  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.418   1.247   1.046  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.595  -3.621  -0.923  1.00  0.00           O  
HETATM   23  C19 UNL     1       4.816  -2.926  -0.781  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.422  -1.618  -1.237  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.920   2.147   1.335  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.648   3.838   0.627  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.838   2.708  -0.079  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.474   5.080  -0.043  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.223   3.693   0.541  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.736   0.560  -0.755  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.845  -3.835   0.001  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.311  -2.709  -0.283  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.862  -2.629   1.482  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.973  -0.806   1.865  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.958  -0.631  -1.728  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.726  -0.535  -1.781  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.991  -2.155  -1.647  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.660  -0.476   1.239  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.608   0.232  -0.387  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.062   2.100   0.753  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.398   1.147   2.169  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.629  -3.340  -1.373  1.00  0.00           H  
HETATM   43  H19 UNL     1       5.020  -2.830   0.300  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   28
CONECT    6    7    7   29
CONECT    7    8   21
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   30
CONECT   12   13   13   24
CONECT   13   14   22
CONECT   14   15   15   31
CONECT   15   16
CONECT   16   17   32   33
CONECT   17   18   34
CONECT   18   19   20
CONECT   19   35   36   37
CONECT   20   21   38   39
CONECT   21   40   41
CONECT   22   23
CONECT   23   24   42   43
END

HMDB0033360
     RDKit          3D
Isodomesticine
 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8684    2.7786    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    2.3230   -0.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    1.9382   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527    3.0161    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    4.3281   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    2.8151    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276    1.5429    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    0.4878    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    0.6916    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.4812   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -0.3267   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -1.4420   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -2.6919   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -2.8832   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.7548    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -2.0122    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.8384    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -1.0030    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -1.1041   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -0.0227    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176    1.2472    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -3.6207   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -2.9261   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -1.6182   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    2.1465    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    3.8380    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    2.7079   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    5.0795   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    3.6929    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.5600   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   -3.8345    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -2.7095   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623   -2.6294    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.8060    1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.6314   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -0.5352   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -2.1552   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603   -0.4764    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085    0.2324   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.1000    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976    1.1470    2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   -3.3399   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -2.8300    0.2999 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
  9  3  1  0
 15 10  1  0
 21  7  1  0
 17  8  1  0
 24 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 14 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 23 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-1-Methoxy-2-hydroxy-9,10-methylenedioxyaporphine	HMDB
2-Hydroxy-1-methoxy-9,10-methylenedioxyaporphine	HMDB

Chemical Formula

C₁₉H₁₉NO₄

Average Molecular Weight

325.3585

Monoisotopic Molecular Weight

325.131408101

IUPAC Name

19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(19),2,4(8),9,16(20),17-hexaen-18-ol

Traditional Name

19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.0²,¹⁰.0⁴,⁸.0¹⁶,²⁰]icosa-1(19),2,4(8),9,16(20),17-hexaen-18-ol

CAS Registry Number

70560-83-7

SMILES

COC1=C2C3=CC4=C(OCO4)C=C3CC3N(C)CCC(C=C1O)=C23

InChI Identifier

InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3

InChI Key

OGJUMNZGTZWIBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033360)
Cytoplasm (HMDB: HMDB0033360)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033360)

Source

Exogenous

Food

Food (HMDB: HMDB0033360)

Tea

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033360)

Not Available

Nutrient (HMDB: HMDB0033360)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	85 °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	0.39 g/L	ALOGPS
logP	2.33	ALOGPS
logP	2.86	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	7.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.24 m³·mol⁻¹	ChemAxon
Polarizability	35.23 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]+	173.802	31661259
DarkChem	[M-H]-	173.288	31661259
DeepCCS	[M-2H]-	209.194	30932474
DeepCCS	[M+Na]+	184.421	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	172.7	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.9	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	182.9	32859911
AllCCS	[M+HCOO]-	182.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isodomesticine	COC1=C2C3=CC4=C(OCO4)C=C3CC3N(C)CCC(C=C1O)=C23	4120.6	Standard polar	33892256
Isodomesticine	COC1=C2C3=CC4=C(OCO4)C=C3CC3N(C)CCC(C=C1O)=C23	2695.5	Standard non polar	33892256
Isodomesticine	COC1=C2C3=CC4=C(OCO4)C=C3CC3N(C)CCC(C=C1O)=C23	2983.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isodomesticine,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2CCN(C)C3CC4=CC5=C(C=C4C1=C23)OCO5	2851.8	Semi standard non polar	33892256
Isodomesticine,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCN(C)C3CC4=CC5=C(C=C4C1=C23)OCO5	3072.6	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 - Isodomesticine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pk-0193000000-6662960c8296bb02354c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isodomesticine GC-MS (1 TMS) - 70eV, Positive	splash10-0089-1019000000-ac9db19d1993111a1514	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isodomesticine 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 - Isodomesticine 10V, Positive-QTOF	splash10-004i-0029000000-fa2bf7b6ab1399b65b5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 20V, Positive-QTOF	splash10-004j-0097000000-8bb3dc8f98e4881221be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 40V, Positive-QTOF	splash10-0f89-0090000000-6d7755f27acab997352d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 10V, Negative-QTOF	splash10-00di-0009000000-ba8055912bca3a6371d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 20V, Negative-QTOF	splash10-00di-0039000000-513114ca846775e6c0d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 40V, Negative-QTOF	splash10-0kbf-2092000000-f9dde68875adfb21831f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 10V, Negative-QTOF	splash10-00di-0009000000-fd8a579508e412fbe114	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 20V, Negative-QTOF	splash10-00di-0019000000-f8d4468c03977c2d7ab2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 40V, Negative-QTOF	splash10-0fml-0093000000-224034e73ac1bd07b77c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 10V, Positive-QTOF	splash10-004i-0009000000-8258216b4e41e9caadf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 20V, Positive-QTOF	splash10-004i-0009000000-609d0af4479f31393e7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isodomesticine 40V, Positive-QTOF	splash10-001j-0091000000-cf21cac4be4549eff0b0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011388

KNApSAcK ID

C00027551

Chemspider ID

28283320

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69523059

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

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

Showing metabocard for Isodomesticine (HMDB0033360)

MOL for HMDB0033360 (Isodomesticine)

3D MOL for HMDB0033360 (Isodomesticine)

3D SDF for HMDB0033360 (Isodomesticine)

3D-SDF for HMDB0033360 (Isodomesticine)

PDB for HMDB0033360 (Isodomesticine)

3D PDB for HMDB0033360 (Isodomesticine)

SMILES for HMDB0033360 (Isodomesticine)

INCHI for HMDB0033360 (Isodomesticine)

Structure for HMDB0033360 (Isodomesticine)

3D Structure for HMDB0033360 (Isodomesticine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra