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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:22 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034579

Secondary Accession Numbers

HMDB34579

Metabolite Identification

Common Name

8-O-Methyloblongine

Description

8-O-Methyloblongine belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 8-O-Methyloblongine has been detected, but not quantified in, fruits. This could make 8-O-methyloblongine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8-O-Methyloblongine.

Structure

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

HMDB0034579
     RDKit          3D
8-O-Methyloblongine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4814    2.4527   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.2628    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    1.1688   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.1440   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -0.9473   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.9655   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.0436   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    1.1151    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    2.1027    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    2.1124    2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.1081    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.4808   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.4694   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.5058   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.4427   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    0.5978   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    0.6388   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.5803   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.5198   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -1.4423    0.5207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5166   -1.6575    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -1.6916    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -2.4385   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -2.0897   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144    3.1458    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    2.9184   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439    1.4931   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    0.2310   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.7368   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    2.9726    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    1.1503    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    2.3138    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.5429    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.5836   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.0982   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.3533   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -1.2243   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    0.1837    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.3844    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    2.3283    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -2.7256    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.1754    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.1271    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.2376    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.8010    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.4456    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -3.3649    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -2.6791   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -2.9860   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -1.8896   -2.4429 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
  8  3  1  0
 19 13  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  CHG  1  20   1
M  END

  Mrv0541 05061307552D          

 24 26  0  0  0  0            999 V2000
    2.9559    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.7145    2.0625    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
    2.1434    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   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
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 12 11  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0034579

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(CC[N+](C)(C)C2CC2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(23-3)20(24-4)19(15)17(21)13-14-5-8-16(22)9-6-14/h5-10,17H,11-13H2,1-4H3/p+1

> <INCHI_KEY>
QZJMBSSODVCTRD-UHFFFAOYSA-O

> <FORMULA>
C20H26NO3

> <MOLECULAR_WEIGHT>
328.4253

> <EXACT_MASS>
328.191268703

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.984144201395026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.7538119878050784

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.058556072469173

> <JCHEM_PKA_STRONGEST_BASIC>
-4.608866493874263

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
107.769

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034579
     RDKit          3D
8-O-Methyloblongine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4814    2.4527   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.2628    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    1.1688   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.1440   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -0.9473   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.9655   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.0436   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    1.1151    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    2.1027    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    2.1124    2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.1081    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.4808   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.4694   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.5058   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.4427   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    0.5978   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    0.6388   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.5803   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.5198   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -1.4423    0.5207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5166   -1.6575    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -1.6916    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -2.4385   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -2.0897   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144    3.1458    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    2.9184   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439    1.4931   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    0.2310   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.7368   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    2.9726    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    1.1503    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    2.3138    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.5429    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.5836   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.0982   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.3533   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -1.2243   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    0.1837    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.3844    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    2.3283    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -2.7256    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.1754    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.1271    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.2376    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.8010    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.4456    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -3.3649    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -2.6791   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -2.9860   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -1.8896   -2.4429 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
  8  3  1  0
 19 13  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  CHG  1  20   1
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       5.518   3.583   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.528   5.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   9.240   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+1
HETATM   22  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    8   14                                                       
CONECT    6    9   14                                                       
CONECT    7   10   15                                                       
CONECT    8    5   16                                                       
CONECT    9    6   16                                                       
CONECT   10    7   18                                                       
CONECT   11   12   15                                                       
CONECT   12   11   21                                                       
CONECT   13   14   17                                                       
CONECT   14    5    6   13                                                  
CONECT   15    7   11   19                                                  
CONECT   16    8    9   22                                                  
CONECT   17   13   19   21                                                  
CONECT   18   10   20   23                                                  
CONECT   19   15   17   20                                                  
CONECT   20   18   19   24                                                  
CONECT   21    1    2   12   17                                             
CONECT   22   16                                                            
CONECT   23    3   18                                                       
CONECT   24    4   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0034579
HETATM    1  C1  UNL     1      -5.481   2.453  -0.134  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.117   2.263   0.181  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.391   1.169  -0.239  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.899   0.144  -1.005  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.143  -0.947  -1.414  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.806  -0.965  -1.006  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.281   0.044  -0.244  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.045   1.115   0.151  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.483   2.103   0.911  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.455   2.112   2.321  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.180  -0.108   0.121  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.956   0.481  -0.990  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.424   0.469  -0.861  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.250  -0.506  -1.372  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.616  -0.443  -1.212  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.217   0.598  -0.535  1.00  0.00           C  
HETATM   17  O3  UNL     1       6.600   0.639  -0.386  1.00  0.00           O  
HETATM   18  C15 UNL     1       4.401   1.580  -0.019  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.042   1.520  -0.176  1.00  0.00           C  
HETATM   20  N1  UNL     1       0.417  -1.442   0.521  1.00  0.00           N1+
HETATM   21  C17 UNL     1      -0.517  -1.658   1.668  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.720  -1.692   1.050  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.138  -2.439  -0.480  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.976  -2.090  -1.410  1.00  0.00           C  
HETATM   25  H1  UNL     1      -5.914   3.146   0.638  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.533   2.918  -1.129  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.044   1.493  -0.063  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.948   0.231  -1.282  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.569  -1.737  -2.015  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.043   2.973   2.679  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.729   1.150   2.765  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.389   2.314   2.609  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.338   0.543   1.030  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.683   1.584  -1.066  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.638   0.098  -1.998  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.808  -1.353  -1.924  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.245  -1.224  -1.624  1.00  0.00           H  
HETATM   38  H14 UNL     1       6.985   0.184   0.444  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.896   2.384   0.508  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.454   2.328   0.256  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.605  -2.726   1.887  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.005  -1.175   2.527  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.454  -1.127   1.497  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.586  -2.238   2.040  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.305  -0.801   1.329  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.297  -2.446   0.460  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.150  -3.365   0.059  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.037  -2.679  -1.071  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.652  -2.986  -1.553  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.602  -1.890  -2.443  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   24
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   30   31   32
CONECT   11   12   20   33
CONECT   12   13   34   35
CONECT   13   14   14   19
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   18
CONECT   17   38
CONECT   18   19   19   39
CONECT   19   40
CONECT   20   21   22   23
CONECT   21   41   42   43
CONECT   22   44   45   46
CONECT   23   24   47   48
CONECT   24   49   50
END

HMDB0034579
     RDKit          3D
8-O-Methyloblongine
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4814    2.4527   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    2.2628    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906    1.1688   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.1440   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -0.9473   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -0.9655   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    0.0436   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    1.1151    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832    2.1027    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    2.1124    2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805   -0.1081    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    0.4808   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.4694   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -0.5058   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161   -0.4427   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    0.5978   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997    0.6388   -0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.5803   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    1.5198   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -1.4423    0.5207 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5166   -1.6575    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7198   -1.6916    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   -2.4385   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -2.0897   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9144    3.1458    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5325    2.9184   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439    1.4931   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9483    0.2310   -1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.7368   -2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    2.9726    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    1.1503    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    2.3138    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.5429    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.5836   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.0982   -1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077   -1.3533   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445   -1.2243   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    0.1837    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.3844    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    2.3283    0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -2.7256    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -1.1754    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.1271    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -2.2376    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -0.8010    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.4456    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -3.3649    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -2.6791   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -2.9860   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -1.8896   -2.4429 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
  8  3  1  0
 19 13  1  0
 24  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  CHG  1  20   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-8-O-Methyloblongine	HMDB

Chemical Formula

C₂₀H₂₆NO₃

Average Molecular Weight

328.4253

Monoisotopic Molecular Weight

328.191268703

IUPAC Name

1-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

Traditional Name

1-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

CAS Registry Number

152230-58-5

SMILES

COC1=C(OC)C2=C(CC[N+](C)(C)C2CC2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(23-3)20(24-4)19(15)17(21)13-14-5-8-16(22)9-6-14/h5-10,17H,11-13H2,1-4H3/p+1

InChI Key

QZJMBSSODVCTRD-UHFFFAOYSA-O

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
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
Azacycle
Ether
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic salt
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034579)
Cytoplasm (HMDB: HMDB0034579)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034579)

Source

Exogenous

Exogenous (HMDB: HMDB0034579)

Food

Food (HMDB: HMDB0034579)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034579)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034579)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	102 °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	0.00035 g/L	ALOGPS
logP	1	ALOGPS
logP	-0.75	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.77 m³·mol⁻¹	ChemAxon
Polarizability	35.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.053	31661259
DarkChem	[M-H]-	179.026	31661259
DeepCCS	[M+H]+	175.632	30932474
DeepCCS	[M-H]-	173.21	30932474
DeepCCS	[M-2H]-	207.565	30932474
DeepCCS	[M+Na]+	183.395	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	183.1	32859911
AllCCS	[M+Na]+	183.9	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-O-Methyloblongine	COC1=C(OC)C2=C(CC[N+](C)(C)C2CC2=CC=C(O)C=C2)C=C1	3691.3	Standard polar	33892256
8-O-Methyloblongine	COC1=C(OC)C2=C(CC[N+](C)(C)C2CC2=CC=C(O)C=C2)C=C1	2580.2	Standard non polar	33892256
8-O-Methyloblongine	COC1=C(OC)C2=C(CC[N+](C)(C)C2CC2=CC=C(O)C=C2)C=C1	2731.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-O-Methyloblongine,1TMS,isomer #1	COC1=CC=C2CC[N+](C)(C)C(CC3=CC=C(O[Si](C)(C)C)C=C3)C2=C1OC	2630.8	Semi standard non polar	33892256
8-O-Methyloblongine,1TBDMS,isomer #1	COC1=CC=C2CC[N+](C)(C)C(CC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2=C1OC	2868.2	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 - 8-O-Methyloblongine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-1960000000-5232a5c8b894538ff89e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-O-Methyloblongine GC-MS (1 TMS) - 70eV, Positive	splash10-00ec-3953000000-9bfe8a0a75bf28d3d6ac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-O-Methyloblongine 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 - 8-O-Methyloblongine 10V, Positive-QTOF	splash10-004i-0109000000-babe4f48255e26ebeb9a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-Methyloblongine 20V, Positive-QTOF	splash10-0aor-0922000000-dab6863e2adb617eb2e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-Methyloblongine 40V, Positive-QTOF	splash10-056r-7910000000-6513c861c1812654f90b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-Methyloblongine 10V, Positive-QTOF	splash10-004i-0029000000-a976b777196bc2512938	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-Methyloblongine 20V, Positive-QTOF	splash10-00gi-0394000000-7143173e67fdb8e591f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-Methyloblongine 40V, Positive-QTOF	splash10-004l-9742000000-cff91bbde60be57e6f35	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB013092

KNApSAcK ID

C00027601

Chemspider ID

35031952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751584

PDB ID

Not Available

ChEBI ID

171909

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 8-O-Methyloblongine (HMDB0034579)

MOL for HMDB0034579 (8-O-Methyloblongine)

3D MOL for HMDB0034579 (8-O-Methyloblongine)

3D SDF for HMDB0034579 (8-O-Methyloblongine)

3D-SDF for HMDB0034579 (8-O-Methyloblongine)

PDB for HMDB0034579 (8-O-Methyloblongine)

3D PDB for HMDB0034579 (8-O-Methyloblongine)

SMILES for HMDB0034579 (8-O-Methyloblongine)

INCHI for HMDB0034579 (8-O-Methyloblongine)

Structure for HMDB0034579 (8-O-Methyloblongine)

3D Structure for HMDB0034579 (8-O-Methyloblongine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra