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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:49 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030270

Secondary Accession Numbers

HMDB30270

Metabolite Identification

Common Name

Anomurine

Description

Anomurine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on Anomurine.

Structure

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

HMDB0030270
     RDKit          3D
Anomurine
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.5061   -0.1455    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -1.0586   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.0382   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -1.9360   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -1.9235   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.0084    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.9855    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.0363   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.2548    0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    2.3669   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.9426   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    0.9765   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -0.0524   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -0.9927    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9245    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -1.8492    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -2.8844    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    0.1063   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.2146   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316    0.9772    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    1.0615   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.0886   -1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.8404   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -0.1072    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -0.1280    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.4406    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8657   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157   -0.0414    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -2.6523   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -2.6248   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.6113    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -2.0146    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.4549   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.3139   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    3.1903   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    2.7248    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.4440   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    2.8064   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.7716    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -3.4015    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -2.5002    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -3.6091    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    0.8032    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.6743    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    2.0613    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    1.0710   -2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    1.4165   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    2.7566   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.6268    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.6084    1.3691 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
  9 10  1  0
 10 11  1  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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 13  8  1  0
 21 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END


  Mrv0541 05061305072D          

 25 27  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  2  1  0  0  0  0
 23 18  1  0  0  0  0
 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030270

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3

> <INCHI_KEY>
CMQSBRRTRZPLHE-UHFFFAOYSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.4168

> <EXACT_MASS>
343.178358293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19516575331498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.0136994816666673

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.156454332399447

> <JCHEM_POLAR_SURFACE_AREA>
48.95

> <JCHEM_REFRACTIVITY>
97.50619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030270
     RDKit          3D
Anomurine
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.5061   -0.1455    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -1.0586   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.0382   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -1.9360   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -1.9235   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.0084    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.9855    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.0363   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.2548    0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    2.3669   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.9426   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    0.9765   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -0.0524   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -0.9927    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9245    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -1.8492    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -2.8844    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    0.1063   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.2146   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316    0.9772    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    1.0615   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.0886   -1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.8404   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -0.1072    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -0.1280    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.4406    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8657   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157   -0.0414    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -2.6523   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -2.6248   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.6113    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -2.0146    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.4549   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.3139   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    3.1903   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    2.7248    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.4440   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    2.8064   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.7716    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -3.4015    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -2.5002    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -3.6091    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    0.8032    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.6743    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    2.0613    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    1.0710   -2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    1.4165   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    2.7566   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.6268    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.6084    1.3691 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
  9 10  1  0
 10 11  1  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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 13  8  1  0
 21 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5    7   13                                                       
CONECT    6    8   13                                                       
CONECT    7    5   14                                                       
CONECT    8    6   14                                                       
CONECT    9   10   15                                                       
CONECT   10    9   21                                                       
CONECT   11   13   17                                                       
CONECT   12   16   18                                                       
CONECT   13    5    6   11                                                  
CONECT   14    7    8   22                                                  
CONECT   15    9   16   19                                                  
CONECT   16   12   15   17                                                  
CONECT   17   11   16   21                                                  
CONECT   18   12   20   23                                                  
CONECT   19   15   20   24                                                  
CONECT   20   18   19   25                                                  
CONECT   21   10   17                                                       
CONECT   22    1   14                                                       
CONECT   23    2   18                                                       
CONECT   24    3   19                                                       
CONECT   25    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0030270
HETATM    1  C1  UNL     1       7.506  -0.145   0.265  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.605  -1.059  -0.326  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.235  -1.038  -0.013  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.366  -1.936  -0.598  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.024  -1.924  -0.298  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.519  -1.008   0.597  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.047  -0.985   0.933  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.432  -0.036  -0.077  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.014   1.255   0.039  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.225   2.367  -0.389  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.789   1.943  -1.431  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.662   0.977  -0.761  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.053  -0.052  -0.049  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.813  -0.993   0.612  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.195  -0.924   0.574  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.000  -1.849   1.224  1.00  0.00           O  
HETATM   17  C14 UNL     1      -3.354  -2.884   1.941  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.791   0.106  -0.140  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.157   0.215  -0.205  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.832   0.977   0.779  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.014   1.062  -0.811  1.00  0.00           C  
HETATM   22  O4  UNL     1      -3.602   2.089  -1.522  1.00  0.00           O  
HETATM   23  C18 UNL     1      -3.883   1.840  -2.893  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.379  -0.107   1.186  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.722  -0.128   0.879  1.00  0.00           C  
HETATM   26  H1  UNL     1       8.552  -0.441   0.094  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.382   0.866  -0.176  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.316  -0.041   1.369  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.790  -2.652  -1.305  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.349  -2.625  -0.756  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.889  -0.611   1.961  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.661  -2.015   0.835  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.734  -0.455  -1.085  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.935   1.314  -0.475  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.870   3.190  -0.746  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.369   2.725   0.488  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.189   1.444  -2.248  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.330   2.806  -1.860  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.308  -1.772   1.152  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.581  -3.402   1.307  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.847  -2.500   2.844  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.157  -3.609   2.224  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.925   0.803   0.645  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.559   0.674   1.808  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.591   2.061   0.705  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.685   1.071  -2.996  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.997   1.416  -3.413  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.233   2.757  -3.404  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.983   0.627   1.902  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.384   0.608   1.369  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   24
CONECT    7    8   31   32
CONECT    8    9   13   33
CONECT    9   10   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   13   21
CONECT   13   14
CONECT   14   15   15   39
CONECT   15   16   18
CONECT   16   17
CONECT   17   40   41   42
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   43   44   45
CONECT   21   22
CONECT   22   23
CONECT   23   46   47   48
CONECT   24   25   25   49
CONECT   25   50
END

HMDB0030270
     RDKit          3D
Anomurine
 50 52  0  0  0  0  0  0  0  0999 V2000
    7.5061   -0.1455    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -1.0586   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.0382   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -1.9360   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -1.9235   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.0084    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.9855    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.0363   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    1.2548    0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    2.3669   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    1.9426   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    0.9765   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -0.0524   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -0.9927    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.9245    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -1.8492    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -2.8844    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    0.1063   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.2146   -0.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316    0.9772    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    1.0615   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.0886   -1.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    1.8404   -2.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -0.1072    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224   -0.1280    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.4406    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8657   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157   -0.0414    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901   -2.6523   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -2.6248   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.6113    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -2.0146    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -0.4549   -1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.3139   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    3.1903   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    2.7248    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    1.4440   -2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    2.8064   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -1.7716    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812   -3.4015    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -2.5002    2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566   -3.6091    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9254    0.8032    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.6743    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    2.0613    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851    1.0710   -2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    1.4165   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    2.7566   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    0.6268    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.6084    1.3691 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
  9 10  1  0
 10 11  1  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
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 13  8  1  0
 21 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,4-Tetrahydro-5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]isoquinoline, 9ci	HMDB

Chemical Formula

C₂₀H₂₅NO₄

Average Molecular Weight

343.4168

Monoisotopic Molecular Weight

343.178358293

IUPAC Name

5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

Traditional Name

5,6,7-trimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

CAS Registry Number

78478-27-0

SMILES

COC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C1

InChI Identifier

InChI=1S/C20H25NO4/c1-22-14-7-5-13(6-8-14)11-17-16-12-18(23-2)20(25-4)19(24-3)15(16)9-10-21-17/h5-8,12,17,21H,9-11H2,1-4H3

InChI Key

CMQSBRRTRZPLHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030270)

Cellular substructure

Membrane (HMDB: HMDB0030270)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030270)

Source

Endogenous

Endogenous (HMDB: HMDB0030270)

Plant

Plant (HMDB: HMDB0030270)

Exogenous

Food

Food (HMDB: HMDB0030270)

Fruit

Fruits (FooDB: FOOD00871)

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	75.99 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	2.99	ALOGPS
logP	3.01	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	9.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	48.95 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.51 m³·mol⁻¹	ChemAxon
Polarizability	38.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.674	31661259
DarkChem	[M-H]-	183.541	31661259
DeepCCS	[M-2H]-	214.326	30932474
DeepCCS	[M+Na]+	190.505	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anomurine	COC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C1	3714.6	Standard polar	33892256
Anomurine	COC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C1	2747.0	Standard non polar	33892256
Anomurine	COC1=CC=C(CC2NCCC3=C(OC)C(OC)=C(OC)C=C23)C=C1	2759.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anomurine,1TMS,isomer #1	COC1=CC=C(CC2C3=CC(OC)=C(OC)C(OC)=C3CCN2[Si](C)(C)C)C=C1	2784.5	Semi standard non polar	33892256
Anomurine,1TMS,isomer #1	COC1=CC=C(CC2C3=CC(OC)=C(OC)C(OC)=C3CCN2[Si](C)(C)C)C=C1	2819.1	Standard non polar	33892256
Anomurine,1TBDMS,isomer #1	COC1=CC=C(CC2C3=CC(OC)=C(OC)C(OC)=C3CCN2[Si](C)(C)C(C)(C)C)C=C1	3033.4	Semi standard non polar	33892256
Anomurine,1TBDMS,isomer #1	COC1=CC=C(CC2C3=CC(OC)=C(OC)C(OC)=C3CCN2[Si](C)(C)C(C)(C)C)C=C1	2987.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anomurine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0895000000-136e2644ca82a9894238	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anomurine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anomurine 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 - Anomurine 10V, Positive-QTOF	splash10-0006-0009000000-9bae7ea3e4375132926e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 20V, Positive-QTOF	splash10-01vo-0669000000-6db2ed0b82fd74e85eb4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 40V, Positive-QTOF	splash10-0a5l-0950000000-feca7fe187cabe356124	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 10V, Negative-QTOF	splash10-0006-0009000000-15d00f4264564f5bf359	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 20V, Negative-QTOF	splash10-002f-0019000000-d8ddef0135e27882c033	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 40V, Negative-QTOF	splash10-0uld-1190000000-2a0bef587c83f83ff7aa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 10V, Negative-QTOF	splash10-0006-0009000000-5a516184c230fa2e7a58	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 20V, Negative-QTOF	splash10-0006-0049000000-6c1dec2f50f28c760550	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 40V, Negative-QTOF	splash10-0006-0196000000-d43ad39675720536faa5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 10V, Positive-QTOF	splash10-0006-0009000000-d805c0618b333d81d510	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 20V, Positive-QTOF	splash10-0006-0019000000-4498cc26f5293b4aa535	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anomurine 40V, Positive-QTOF	splash10-01vk-0391000000-14e4c8e126e2284ee591	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

FDB002101

KNApSAcK ID

C00052470

Chemspider ID

138367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157218

PDB ID

Not Available

ChEBI ID

219219

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818561

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 Anomurine (HMDB0030270)

MOL for HMDB0030270 (Anomurine)

3D MOL for HMDB0030270 (Anomurine)

3D SDF for HMDB0030270 (Anomurine)

3D-SDF for HMDB0030270 (Anomurine)

PDB for HMDB0030270 (Anomurine)

3D PDB for HMDB0030270 (Anomurine)

SMILES for HMDB0030270 (Anomurine)

INCHI for HMDB0030270 (Anomurine)

Structure for HMDB0030270 (Anomurine)

3D Structure for HMDB0030270 (Anomurine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra