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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:32 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031921

Secondary Accession Numbers

HMDB31921

Metabolite Identification

Common Name

(R)-Norisocorydine

Description

(R)-Norisocorydine 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. Based on a literature review a significant number of articles have been published on (R)-Norisocorydine.

Structure

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


  Mrv0541 02241218412D          

 25 28  0  0  0  0            999 V2000
    0.6188   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -8.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -8.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -6.5270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -6.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -9.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -8.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -7.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -6.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -6.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
 11  8  1  0  0  0  0
 17 11  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  1  0  0  0
M  END

HMDB0031921
     RDKit          3D
(R)-Norisocorydine
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.8138   -0.0507    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.4224    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.3381    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -1.6401   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -2.3529   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -1.7579   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.4328   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.3001    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.5819    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    0.1386   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    1.4150    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    2.3825    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    3.3471   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.8663    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    3.1648    0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    3.6628    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    1.0340   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -0.2480   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.7183   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -2.1109   -1.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1507   -2.6318   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -3.0080   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -2.4880    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -1.2628   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.6465    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -0.7335   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    0.7828    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -2.1162   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -3.4044   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    2.0708    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    3.8961   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    2.7934   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    4.0535   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    3.7086   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    2.9935    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    4.6823    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    1.3780   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -2.0972   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -2.9366   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -3.5610   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -3.2880    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -2.1797    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -3.2712   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -1.5203   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -0.8800   -0.5103 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
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  8  3  1  0
 19 10  1  0
 21  6  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  6
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
M  END


  Mrv0541 02241218412D          

 25 28  0  0  0  0            999 V2000
    0.6188   -9.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -8.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -7.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -8.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -6.5270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -6.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -5.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -4.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -9.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -8.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -7.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -6.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -4.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -6.9395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
 11  8  1  0  0  0  0
 17 11  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0031921

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C1C(CCN2)=CC(OC)=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m1/s1

> <INCHI_KEY>
OHDQLTAYHMLRBA-GFCCVEGCSA-N

> <FORMULA>
C19H21NO4

> <MOLECULAR_WEIGHT>
327.3743

> <EXACT_MASS>
327.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3529224183643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.8336519321522005

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.153552393835508

> <JCHEM_PKA_STRONGEST_BASIC>
9.851650077378933

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
92.10210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031921
     RDKit          3D
(R)-Norisocorydine
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.8138   -0.0507    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.4224    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.3381    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -1.6401   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -2.3529   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -1.7579   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.4328   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.3001    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.5819    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    0.1386   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    1.4150    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    2.3825    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    3.3471   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.8663    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    3.1648    0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    3.6628    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    1.0340   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -0.2480   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.7183   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -2.1109   -1.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1507   -2.6318   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -3.0080   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -2.4880    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -1.2628   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.6465    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -0.7335   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    0.7828    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -2.1162   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -3.4044   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    2.0708    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    3.8961   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    2.7934   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    4.0535   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    3.7086   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    2.9935    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    4.6823    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    1.3780   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -2.0972   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -2.9366   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -3.5610   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -3.2880    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -2.1797    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -3.2712   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -1.5203   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -0.8800   -0.5103 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
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  8  3  1  0
 19 10  1  0
 21  6  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  6
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  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       1.155 -16.804   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.179 -16.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.179 -14.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.155 -13.724   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.489 -14.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.489 -16.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.155 -12.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.489 -11.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.822 -12.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.822 -13.724   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.489  -9.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.822  -9.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.156  -9.874   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.156 -11.414   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.179 -11.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.179  -9.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.155  -9.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.512 -16.804   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.846 -16.034   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.512 -13.724   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.512 -12.184   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.846 -11.414   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.512  -9.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.512  -7.564   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.156 -12.954   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    7                                                  
CONECT    5    6   10    4                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   15                                                  
CONECT    8    9    7   11                                                  
CONECT    9   10   14    8   25                                             
CONECT   10    5    9                                                       
CONECT   11   12    8   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
CONECT   15    7   16   21                                                  
CONECT   16   15   17   23                                                  
CONECT   17   11   16                                                       
CONECT   18    2   19                                                       
CONECT   19   18                                                            
CONECT   20    3                                                            
CONECT   21   15   22                                                       
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23                                                            
CONECT   25    9                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0031921
HETATM    1  C1  UNL     1       5.814  -0.051   0.724  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.508   0.422   0.610  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.436  -0.338   0.167  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.598  -1.640  -0.196  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.518  -2.353  -0.626  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.249  -1.758  -0.698  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.110  -0.433  -0.325  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.182   0.300   0.114  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.141   1.582   0.514  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.243   0.139  -0.274  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.472   1.415   0.090  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.430   2.383   0.371  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.605   3.347  -0.769  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.802   1.866   0.173  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.102   3.165   0.551  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.407   3.663   0.648  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.853   1.034  -0.119  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.613  -0.248  -0.495  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.296  -0.718  -0.580  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.209  -2.111  -1.037  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.151  -2.632  -1.185  1.00  0.00           C  
HETATM   22  N1  UNL     1      -2.005  -3.008  -0.219  1.00  0.00           N  
HETATM   23  C18 UNL     1      -3.338  -2.488   0.008  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.645  -1.263  -0.831  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.986  -0.646   1.662  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.103  -0.733  -0.113  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.545   0.783   0.694  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.581  -2.116  -0.147  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.601  -3.404  -0.927  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.966   2.071   0.841  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.349   3.896  -0.881  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.950   2.793  -1.633  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.350   4.053  -0.362  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.808   3.709  -0.407  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.075   2.994   1.253  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.354   4.682   1.096  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.879   1.378  -0.054  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.681  -2.097  -2.080  1.00  0.00           H  
HETATM   39  H15 UNL     1       0.350  -2.937  -2.246  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.248  -3.561  -0.528  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.526  -3.288   0.641  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.423  -2.180   1.067  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.098  -3.271  -0.208  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.625  -1.520  -1.908  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.618  -0.880  -0.510  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   21
CONECT    7    8    8   10
CONECT    8    9
CONECT    9   30
CONECT   10   11   11   19
CONECT   11   12   14
CONECT   12   13
CONECT   13   31   32   33
CONECT   14   15   17   17
CONECT   15   16
CONECT   16   34   35   36
CONECT   17   18   37
CONECT   18   19   19   24
CONECT   19   20
CONECT   20   21   22   38
CONECT   21   39   40
CONECT   22   23   41
CONECT   23   24   42   43
CONECT   24   44   45
END

HMDB0031921
     RDKit          3D
(R)-Norisocorydine
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.8138   -0.0507    0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.4224    0.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.3381    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -1.6401   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -2.3529   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -1.7579   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.4328   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    0.3001    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.5819    0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    0.1386   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    1.4150    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296    2.3825    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    3.3471   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    1.8663    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    3.1648    0.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    3.6628    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526    1.0340   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -0.2480   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.7183   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -2.1109   -1.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1507   -2.6318   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -3.0080   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -2.4880    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455   -1.2628   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.6465    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -0.7335   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    0.7828    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -2.1162   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -3.4044   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9662    2.0708    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489    3.8961   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    2.7934   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    4.0535   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8076    3.7086   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    2.9935    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    4.6823    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8794    1.3780   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -2.0972   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -2.9366   -2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -3.5610   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -3.2880    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -2.1797    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -3.2712   -0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252   -1.5203   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6181   -0.8800   -0.5103 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
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
  8  3  1  0
 19 10  1  0
 21  6  1  0
 24 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  9 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  6
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NO₄

Average Molecular Weight

327.3743

Monoisotopic Molecular Weight

327.147058165

IUPAC Name

(9R)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol

Traditional Name

(9R)-4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-3-ol

CAS Registry Number

194923-28-9

SMILES

[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C1C(CCN2)=CC(OC)=C3OC

InChI Identifier

InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m1/s1

InChI Key

OHDQLTAYHMLRBA-GFCCVEGCSA-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

Substituents

Aporphine
Benzoquinoline
Phenanthrene
1-naphthol
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Benzenoid
Azacycle
Ether
Secondary aliphatic amine
Secondary amine
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031921)
Cytoplasm (HMDB: HMDB0031921)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031921)

Source

Endogenous

Endogenous (HMDB: HMDB0031921)

Plant

Plant (HMDB: HMDB0031921)

Exogenous

Food

Food (HMDB: HMDB0031921)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031921)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	200 - 203 °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	0.048 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.83	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	59.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.1 m³·mol⁻¹	ChemAxon
Polarizability	35.35 Å³	ChemAxon
Number of Rings	4	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]+	177.365	31661259
DarkChem	[M-H]-	176.72	31661259
DeepCCS	[M-2H]-	210.242	30932474
DeepCCS	[M+Na]+	185.454	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	184.0	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.74 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1714 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.81 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1066.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	144.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	324.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	304.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	619.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	743.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	309.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	884.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	217.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	414.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	412.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	52.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Norisocorydine	[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C1C(CCN2)=CC(OC)=C3OC	4332.5	Standard polar	33892256
(R)-Norisocorydine	[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C1C(CCN2)=CC(OC)=C3OC	2807.7	Standard non polar	33892256
(R)-Norisocorydine	[H][C@@]12CC3=CC=C(OC)C(O)=C3C3=C1C(CCN2)=CC(OC)=C3OC	2931.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Norisocorydine,1TMS,isomer #1	COC1=CC=C2C[C@H]3NCCC4=C3C(=C(OC)C(OC)=C4)C2=C1O[Si](C)(C)C	2781.6	Semi standard non polar	33892256
(R)-Norisocorydine,1TMS,isomer #2	COC1=CC=C2C[C@@H]3C4=C(C=C(OC)C(OC)=C4C2=C1O)CCN3[Si](C)(C)C	2752.4	Semi standard non polar	33892256
(R)-Norisocorydine,2TMS,isomer #1	COC1=CC=C2C[C@@H]3C4=C(C=C(OC)C(OC)=C4C2=C1O[Si](C)(C)C)CCN3[Si](C)(C)C	2755.3	Semi standard non polar	33892256
(R)-Norisocorydine,2TMS,isomer #1	COC1=CC=C2C[C@@H]3C4=C(C=C(OC)C(OC)=C4C2=C1O[Si](C)(C)C)CCN3[Si](C)(C)C	2974.3	Standard non polar	33892256
(R)-Norisocorydine,1TBDMS,isomer #1	COC1=CC=C2C[C@H]3NCCC4=C3C(=C(OC)C(OC)=C4)C2=C1O[Si](C)(C)C(C)(C)C	3007.0	Semi standard non polar	33892256
(R)-Norisocorydine,1TBDMS,isomer #2	COC1=CC=C2C[C@@H]3C4=C(C=C(OC)C(OC)=C4C2=C1O)CCN3[Si](C)(C)C(C)(C)C	2981.1	Semi standard non polar	33892256
(R)-Norisocorydine,2TBDMS,isomer #1	COC1=CC=C2C[C@@H]3C4=C(C=C(OC)C(OC)=C4C2=C1O[Si](C)(C)C(C)(C)C)CCN3[Si](C)(C)C(C)(C)C	3149.0	Semi standard non polar	33892256
(R)-Norisocorydine,2TBDMS,isomer #1	COC1=CC=C2C[C@@H]3C4=C(C=C(OC)C(OC)=C4C2=C1O[Si](C)(C)C(C)(C)C)CCN3[Si](C)(C)C(C)(C)C	3416.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Norisocorydine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rt-0094000000-68d559697f2f94079205	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Norisocorydine GC-MS (1 TMS) - 70eV, Positive	splash10-05ai-1019000000-994d45d0dea1d9ba615b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Norisocorydine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Norisocorydine 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 - (R)-Norisocorydine 10V, Positive-QTOF	splash10-004i-0019000000-76d8dfe1a4fac310d0c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 20V, Positive-QTOF	splash10-004i-0179000000-c8b0215623f577233630	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 40V, Positive-QTOF	splash10-01po-0390000000-d59fb94e78b9149c5be5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 10V, Negative-QTOF	splash10-004i-0009000000-924037e1e2fe46925c3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 20V, Negative-QTOF	splash10-01t9-0029000000-ec4d92da4463cc12473b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 40V, Negative-QTOF	splash10-0gx0-0090000000-dafe5293bb9bf43d9151	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 10V, Negative-QTOF	splash10-004i-0009000000-82e8b7e0c70cdc0f9fe6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 20V, Negative-QTOF	splash10-004i-0019000000-6bbe7c1b32fe79d86fa3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 40V, Negative-QTOF	splash10-0006-0091000000-bfb43a8e590b45586ccf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 10V, Positive-QTOF	splash10-004i-0009000000-354160c39518aa1987e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 20V, Positive-QTOF	splash10-004i-0009000000-354160c39518aa1987e3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Norisocorydine 40V, Positive-QTOF	splash10-01r2-0193000000-1475e1e2e4c3a16dd7a1	2021-09-24	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

FDB008609

KNApSAcK ID

C00026880

Chemspider ID

30776920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751215

PDB ID

Not Available

ChEBI ID

175179

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1828711

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 (R)-Norisocorydine (HMDB0031921)

MOL for HMDB0031921 ((R)-Norisocorydine)

3D MOL for HMDB0031921 ((R)-Norisocorydine)

3D SDF for HMDB0031921 ((R)-Norisocorydine)

3D-SDF for HMDB0031921 ((R)-Norisocorydine)

PDB for HMDB0031921 ((R)-Norisocorydine)

3D PDB for HMDB0031921 ((R)-Norisocorydine)

SMILES for HMDB0031921 ((R)-Norisocorydine)

INCHI for HMDB0031921 ((R)-Norisocorydine)

Structure for HMDB0031921 ((R)-Norisocorydine)

3D Structure for HMDB0031921 ((R)-Norisocorydine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra