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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:45:57 UTC

Update Date

2021-09-24 09:45:57 UTC

HMDB ID

HMDB0304436

Secondary Accession Numbers

None

Metabolite Identification

Common Name

neopinone

Description

neopinone belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. neopinone has been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), rowals (Pangium edule), black mulberries (Morus nigra), sorghums (Sorghum bicolor), and canada blueberries (Vaccinium myrtilloides). This could make neopinone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on neopinone.

Structure

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

HMDB0304436
     RDKit          3D
neopinone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.3743   -0.5734   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.0824   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.3206   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -1.3525   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.7488   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.0822   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.0905    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.3513    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.3828    1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.8758    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.9863    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.6502   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    3.3229   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    2.0624   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    0.9189   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.3602   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -1.4223   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.7394    0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -1.8539    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -0.5680    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.1824    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.6922    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -0.1223   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.4917   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -1.6532   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -1.8721   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -2.5543   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.1694    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    3.9529   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    3.8847    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    2.1649   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -0.1360   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.5618   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.3729   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -1.8575   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.7880    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107   -1.7972    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -1.5158    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.1947    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -1.0901    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.4153    2.8019 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  8  3  1  0
 22 10  1  0
 17  6  1  0
 22  7  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
M  END

  Mrv1533004231517292D          

 22 26  0  0  0  0            999 V2000
    3.9875    3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -0.3996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154    0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608    1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  8 22  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304436

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2CC3N(C)CCC45C(OC1=C24)C(=O)CC=C35

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3

> <INCHI_KEY>
LJVKMVSYTWPNGA-UHFFFAOYSA-N

> <FORMULA>
C18H19NO3

> <MOLECULAR_WEIGHT>
297.354

> <EXACT_MASS>
297.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.625339082364185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),16-tetraen-14-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.6326782163333333

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.725855094819405

> <JCHEM_PKA_STRONGEST_BASIC>
7.659735120333204

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
83.5177

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),16-tetraen-14-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304436
     RDKit          3D
neopinone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.3743   -0.5734   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.0824   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.3206   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -1.3525   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.7488   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.0822   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.0905    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.3513    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.3828    1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.8758    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.9863    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.6502   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    3.3229   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    2.0624   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    0.9189   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.3602   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -1.4223   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.7394    0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -1.8539    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -0.5680    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.1824    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.6922    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -0.1223   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.4917   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -1.6532   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -1.8721   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -2.5543   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.1694    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    3.9529   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    3.8847    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    2.1649   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -0.1360   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.5618   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.3729   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -1.8575   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.7880    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107   -1.7972    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -1.5158    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.1947    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -1.0901    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.4153    2.8019 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  8  3  1  0
 22 10  1  0
 17  6  1  0
 22  7  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.443   7.229   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.378   6.005   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.786   4.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.757   3.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.176   1.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.636   1.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.078   0.371   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.551   0.352   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.535  -0.746   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.792  -2.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.189  -0.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.455   1.627   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.033   2.745   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.632   4.297   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.874   5.236   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.202   4.408   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.660   2.975   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.090   4.596   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.613   6.061   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.047   3.475   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.630   2.092   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.448   1.818   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17   22                                             
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15    3   17                                                  
CONECT   17   16    6   13                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   13                                                  
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

COMPND    HMDB0304436
HETATM    1  C1  UNL     1       5.374  -0.573  -0.634  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.287   0.082  -0.014  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.993  -0.321  -0.301  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.714  -1.352  -1.180  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.401  -1.749  -1.460  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.345  -1.082  -0.833  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.714  -0.090   0.009  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.935   0.351   0.331  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.785   1.383   1.227  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.458   1.876   1.198  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.304   2.986   0.217  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.250   3.650  -0.157  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.042   3.323  -0.345  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.712   2.062  -0.742  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.376   0.919  -0.250  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.054  -0.360  -0.652  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.088  -1.422  -1.092  1.00  0.00           C  
HETATM   18  N1  UNL     1      -2.823  -0.739   0.497  1.00  0.00           N  
HETATM   19  C15 UNL     1      -3.681  -1.854   0.313  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.238  -0.568   1.751  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.815  -0.182   1.856  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.310   0.692   0.738  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.334  -0.122  -0.270  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.283  -0.492  -1.733  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.422  -1.653  -0.366  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.533  -1.872  -1.669  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.182  -2.554  -2.147  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.105   2.169   2.210  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.950   3.953  -1.256  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.650   3.885   0.403  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.534   2.165  -1.501  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.782  -0.136  -1.484  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.176  -1.562  -2.207  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.371  -2.373  -0.565  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.017  -1.858  -0.761  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.125  -2.788   0.470  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.611  -1.797   0.929  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.385  -1.516   2.352  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.840   0.195   2.330  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.191  -1.090   1.988  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.647   0.415   2.802  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   17
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10
CONECT   10   11   22   28
CONECT   11   12   12   13
CONECT   13   14   29   30
CONECT   14   15   15   31
CONECT   15   16   22
CONECT   16   17   18   32
CONECT   17   33   34
CONECT   18   19   20
CONECT   19   35   36   37
CONECT   20   21   38   39
CONECT   21   22   40   41
END

HMDB0304436
     RDKit          3D
neopinone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.3743   -0.5734   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.0824   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.3206   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140   -1.3525   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.7488   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -1.0822   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -0.0905    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    0.3513    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.3828    1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.8758    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    2.9863    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500    3.6502   -0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418    3.3229   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    2.0624   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    0.9189   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -0.3602   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -1.4223   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -0.7394    0.4965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -1.8539    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -0.5680    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -0.1824    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104    0.6922    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -0.1223   -0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.4917   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4222   -1.6532   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -1.8721   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -2.5543   -2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.1694    2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    3.9529   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497    3.8847    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    2.1649   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -0.1360   -1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.5618   -2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.3729   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0172   -1.8575   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.7880    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107   -1.7972    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -1.5158    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400    0.1947    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1911   -1.0901    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.4153    2.8019 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
  8  3  1  0
 22 10  1  0
 17  6  1  0
 22  7  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉NO₃

Average Molecular Weight

297.354

Monoisotopic Molecular Weight

297.136493476

IUPAC Name

10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),16-tetraen-14-one

Traditional Name

10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),16-tetraen-14-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C2CC3N(C)CCC45C(OC1=C24)C(=O)CC=C35

InChI Identifier

InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3

InChI Key

LJVKMVSYTWPNGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Isoquinolone
Tetralin
Coumaran
Anisole
Cyclohexenone
Alkyl aryl ether
Aralkylamine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Ketone
Oxacycle
Organoheterocyclic compound
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304436)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.03	ALOGPS
logP	1.63	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.73	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.52 m³·mol⁻¹	ChemAxon
Polarizability	31.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	171.493	32859911
AllCCS	[M+H-H2O]+	168.161	32859911
AllCCS	[M+Na]+	175.467	32859911
AllCCS	[M+NH4]+	174.58	32859911
AllCCS	[M-H]-	177.865	32859911
AllCCS	[M+Na-2H]-	177.271	32859911
AllCCS	[M+HCOO]-	176.751	32859911
DeepCCS	[M-2H]-	208.865	30932474
DeepCCS	[M+Na]+	184.202	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
neopinone,1TMS,isomer #1	COC1=CC=C2CC3C4=CCC(O[Si](C)(C)C)=C5OC1=C2C45CCN3C	2565.1	Semi standard non polar	33892256
neopinone,1TMS,isomer #1	COC1=CC=C2CC3C4=CCC(O[Si](C)(C)C)=C5OC1=C2C45CCN3C	2434.5	Standard non polar	33892256
neopinone,1TMS,isomer #1	COC1=CC=C2CC3C4=CCC(O[Si](C)(C)C)=C5OC1=C2C45CCN3C	3161.8	Standard polar	33892256
neopinone,1TMS,isomer #2	COC1=CC=C2CC3C4=CC=C(O[Si](C)(C)C)C5OC1=C2C45CCN3C	2571.9	Semi standard non polar	33892256
neopinone,1TMS,isomer #2	COC1=CC=C2CC3C4=CC=C(O[Si](C)(C)C)C5OC1=C2C45CCN3C	2437.8	Standard non polar	33892256
neopinone,1TMS,isomer #2	COC1=CC=C2CC3C4=CC=C(O[Si](C)(C)C)C5OC1=C2C45CCN3C	3173.7	Standard polar	33892256
neopinone,1TBDMS,isomer #1	COC1=CC=C2CC3C4=CCC(O[Si](C)(C)C(C)(C)C)=C5OC1=C2C45CCN3C	2824.2	Semi standard non polar	33892256
neopinone,1TBDMS,isomer #1	COC1=CC=C2CC3C4=CCC(O[Si](C)(C)C(C)(C)C)=C5OC1=C2C45CCN3C	2688.8	Standard non polar	33892256
neopinone,1TBDMS,isomer #1	COC1=CC=C2CC3C4=CCC(O[Si](C)(C)C(C)(C)C)=C5OC1=C2C45CCN3C	3309.6	Standard polar	33892256
neopinone,1TBDMS,isomer #2	COC1=CC=C2CC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C5OC1=C2C45CCN3C	2820.4	Semi standard non polar	33892256
neopinone,1TBDMS,isomer #2	COC1=CC=C2CC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C5OC1=C2C45CCN3C	2626.6	Standard non polar	33892256
neopinone,1TBDMS,isomer #2	COC1=CC=C2CC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C5OC1=C2C45CCN3C	3329.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 10V, Positive-QTOF	splash10-0002-0090000000-5f244e51c37ee331c4fd	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 20V, Positive-QTOF	splash10-0002-0090000000-db79270cddb3a1d502d6	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 40V, Positive-QTOF	splash10-0pbl-4090000000-b77e2d3a899f3c7bbd98	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 10V, Negative-QTOF	splash10-0002-0090000000-1d98e3db7d3ce44c65fc	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 20V, Negative-QTOF	splash10-0002-0090000000-df88b300179935560d3a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 40V, Negative-QTOF	splash10-0040-1090000000-2b8b33a6f9d1635dc488	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 10V, Negative-QTOF	splash10-0002-0090000000-f0a7b42101b1968126a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 20V, Negative-QTOF	splash10-0002-0090000000-4ca2e692c4952d26f381	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 40V, Negative-QTOF	splash10-0f6x-0090000000-f947a4af84c51c3f2c51	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 10V, Positive-QTOF	splash10-0002-0090000000-620f87966eb750d6f48d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 20V, Positive-QTOF	splash10-0002-0090000000-a0c82bae050f7adb381a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - neopinone 40V, Positive-QTOF	splash10-0udj-0190000000-dbadd99e5cf2d19c0040	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB031055

KNApSAcK ID

Not Available

Chemspider ID

4380427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5209499

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for neopinone (HMDB0304436)

MOL for HMDB0304436 (neopinone)

3D MOL for HMDB0304436 (neopinone)

3D SDF for HMDB0304436 (neopinone)

3D-SDF for HMDB0304436 (neopinone)

PDB for HMDB0304436 (neopinone)

3D PDB for HMDB0304436 (neopinone)

SMILES for HMDB0304436 (neopinone)

INCHI for HMDB0304436 (neopinone)

Structure for HMDB0304436 (neopinone)

3D Structure for HMDB0304436 (neopinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra