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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:41:05 UTC

Update Date

2021-09-24 08:41:05 UTC

HMDB ID

HMDB0304293

Secondary Accession Numbers

None

Metabolite Identification

Common Name

codeinone

Description

Codeinone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Codeinone can be found in a number of food items such as japanese chestnut, leek, squashberry, and redcurrant, which makes codeinone a potential biomarker for the consumption of these food products. Codeinone is 1/3 as active as codeine as an analgesic but it is an important intermediate in the production of hydrocodone, a painkiller about 3/4 the potency of morphine; as well as of oxycodone. The latter can also be synthesized from thebaine, however .

Structure

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

HMDB0304293
     RDKit          3D
codeinone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.5382    0.7475    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    0.0084    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    0.4422    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.7006   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.1448   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    1.3218   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.1061    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -0.3719    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.6912    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -2.0636    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.0862   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -3.8384   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -3.2051   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.0560   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.8722   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    0.4372   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.6619   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    0.3425    0.0192 N   0  0  0  0  0  3  0  0  0  0  0  0
   -4.0068    1.0452   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.4707    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.4059    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.8293    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.8099    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    0.2902    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.6870   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    2.4009   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    3.1236   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -2.4597    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -4.1387   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -2.0412   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.8903   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    0.4856   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    2.1776   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.3842   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    1.3627   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.3189   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    1.8802    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.1849    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    1.5488    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.1529    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -1.2866    2.1811 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  2  0
 14 15  1  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
 14 30  1  0
 15 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  CHG  1  18   1
M  RAD  1  18   2
M  END


  Mrv1533005141521422D          

 22 26  0  0  0  0            999 V2000
    1.3687   -3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -2.8007    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9178   -2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    0.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909   -1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5095    0.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    0.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    1.2195    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 16  1  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 20  1  0  0  0  0
M  CHG  1   2   1
M  RAD  1   2   2
M  END
> <DATABASE_ID>
HMDB0304293

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2CC3C4C=CC(=O)C5OC1=C2C45CC[N+]3C

> <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/h3-6,11-12,17H,7-9H2,1-2H3/q+1

> <INCHI_KEY>
FFGRXXWIXREMIT-UHFFFAOYSA-N

> <FORMULA>
C18H19NO3

> <MOLECULAR_WEIGHT>
297.353

> <EXACT_MASS>
297.135944896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.367517899790744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-methoxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-4-ium-4-yl

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.322846441805079

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899667689637553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.616208190526336

> <JCHEM_POLAR_SURFACE_AREA>
49.120000000000005

> <JCHEM_REFRACTIVITY>
83.83800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-4-ium-4-yl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304293
     RDKit          3D
codeinone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.5382    0.7475    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    0.0084    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    0.4422    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.7006   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.1448   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    1.3218   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.1061    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -0.3719    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.6912    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -2.0636    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.0862   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -3.8384   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -3.2051   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.0560   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.8722   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    0.4372   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.6619   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    0.3425    0.0192 N   0  0  0  0  0  3  0  0  0  0  0  0
   -4.0068    1.0452   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.4707    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.4059    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.8293    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.8099    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    0.2902    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.6870   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    2.4009   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    3.1236   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -2.4597    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -4.1387   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -2.0412   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.8903   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    0.4856   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    2.1776   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.3842   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    1.3627   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.3189   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    1.8802    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.1849    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    1.5488    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.1529    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -1.2866    2.1811 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  2  0
 14 15  1  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
 14 30  1  0
 15 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  CHG  1  18   1
M  RAD  1  18   2
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       2.555  -6.751   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.783  -5.228   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       1.713  -4.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.336  -2.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.898  -1.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.325  -0.431   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.657   0.435   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.996  -0.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.472  -1.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.330  -3.201   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.616  -4.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.110  -4.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.484  -2.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.691  -3.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.851  -1.789   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.704  -0.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.951   0.874   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.860  -3.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.494  -1.660   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.580  -0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.256   0.999   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.396   2.276   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   13                                             
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17    6                                                  
CONECT   17   16                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21    8                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

COMPND    HMDB0304293
HETATM    1  C1  UNL     1       5.538   0.747   0.221  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.374   0.008   0.406  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.100   0.442   0.117  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.863   1.701  -0.402  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.561   2.145  -0.699  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.486   1.322  -0.473  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.776   0.106   0.039  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.000  -0.372   0.337  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.842  -1.691   0.827  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.467  -2.064   0.716  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.133  -3.086  -0.273  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.982  -3.838  -0.771  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.275  -3.205  -0.672  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.892  -2.056  -1.027  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.057  -0.872  -0.964  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.809   0.437  -1.028  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.931   1.662  -0.840  1.00  0.00           C  
HETATM   18  N1  UNL     1      -2.806   0.342   0.019  1.00  0.00           N1+
HETATM   19  C15 UNL     1      -4.007   1.045  -0.250  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.275   0.471   1.324  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.104  -0.406   1.530  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.309  -0.829   0.355  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.398   1.810   0.534  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.338   0.290   0.872  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.949   0.687  -0.811  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.687   2.401  -0.602  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.401   3.124  -1.103  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.150  -2.460   1.726  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.805  -4.139  -0.705  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.935  -2.041  -1.333  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.255  -0.890  -1.765  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.326   0.486  -1.986  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.843   2.178  -1.841  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.320   2.384  -0.110  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.070   1.363  -1.311  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.862   0.319  -0.118  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.233   1.880   0.437  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.084   0.185   2.043  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.061   1.549   1.558  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.384   0.153   2.213  1.00  0.00           H  
HETATM   41  H19 UNL     1      -1.402  -1.287   2.181  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   14   29
CONECT   14   15   30
CONECT   15   16   22   31
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

HMDB0304293
     RDKit          3D
codeinone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.5382    0.7475    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    0.0084    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    0.4422    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.7006   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    2.1448   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    1.3218   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.1061    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -0.3719    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.6912    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666   -2.0636    0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -3.0862   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818   -3.8384   -0.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -3.2051   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.0560   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -0.8722   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    0.4372   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.6619   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    0.3425    0.0192 N   0  0  0  0  0  3  0  0  0  0  0  0
   -4.0068    1.0452   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.4707    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.4059    1.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.8293    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.8099    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    0.2902    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.6870   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    2.4009   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    3.1236   -1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -2.4597    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049   -4.1387   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -2.0412   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.8903   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3257    0.4856   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    2.1776   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    2.3842   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702    1.3627   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.3189   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331    1.8802    0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844    0.1849    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609    1.5488    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.1529    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -1.2866    2.1811 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  2  0
 14 15  1  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
 14 30  1  0
 15 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  CHG  1  18   1
M  RAD  1  18   2
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉NO₃

Average Molecular Weight

297.353

Monoisotopic Molecular Weight

297.135944896

IUPAC Name

10-methoxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-4-ium-4-yl

Traditional Name

10-methoxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-4-ium-4-yl

CAS Registry Number

Not Available

SMILES

COC1=CC=C2CC3C4C=CC(=O)C5OC1=C2C45CC[N+]3C

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/h3-6,11-12,17H,7-9H2,1-2H3/q+1

InChI Key

FFGRXXWIXREMIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Isoquinolone
Tetralin
Coumaran
Anisole
Alkyl aryl ether
Cyclohexenone
Piperidine
Benzenoid
Ketone
Azacycle
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CODEINONE )

Ontology

Not Available

Exogenous (HMDB: HMDB0304293)

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	0.37	ALOGPS
logP	-1.3	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	83.84 m³·mol⁻¹	ChemAxon
Polarizability	31.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	170.454	32859911
AllCCS	[M+H-H2O]+	167.206	32859911
AllCCS	[M+Na]+	174.327	32859911
AllCCS	[M+NH4]+	173.463	32859911
AllCCS	[M-H]-	178.443	32859911
AllCCS	[M+Na-2H]-	177.88	32859911
AllCCS	[M+HCOO]-	177.394	32859911
DeepCCS	[M-2H]-	202.482	30932474
DeepCCS	[M+Na]+	177.815	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3412 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1540.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	238.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	155.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	410.1 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	461.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	143.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	949.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	379.4 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	1353.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	337.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	236.0 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	56.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
codeinone,1TMS,isomer #1	COC1=CC=C2CC3C4C=CC(O[Si](C)(C)C)=C5OC1=C2C54CC[N+]3C	2593.3	Semi standard non polar	33892256
codeinone,1TMS,isomer #1	COC1=CC=C2CC3C4C=CC(O[Si](C)(C)C)=C5OC1=C2C54CC[N+]3C	2420.4	Standard non polar	33892256
codeinone,1TMS,isomer #1	COC1=CC=C2CC3C4C=CC(O[Si](C)(C)C)=C5OC1=C2C54CC[N+]3C	3041.3	Standard polar	33892256
codeinone,1TBDMS,isomer #1	COC1=CC=C2CC3C4C=CC(O[Si](C)(C)C(C)(C)C)=C5OC1=C2C54CC[N+]3C	2846.6	Semi standard non polar	33892256
codeinone,1TBDMS,isomer #1	COC1=CC=C2CC3C4C=CC(O[Si](C)(C)C(C)(C)C)=C5OC1=C2C54CC[N+]3C	2675.7	Standard non polar	33892256
codeinone,1TBDMS,isomer #1	COC1=CC=C2CC3C4C=CC(O[Si](C)(C)C(C)(C)C)=C5OC1=C2C54CC[N+]3C	3192.5	Standard polar	33892256

Spectra

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

FDB030739

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Codeinone

METLIN ID

Not Available

PubChem Compound

157010215

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 codeinone (HMDB0304293)

MOL for HMDB0304293 (codeinone)

3D MOL for HMDB0304293 (codeinone)

3D SDF for HMDB0304293 (codeinone)

3D-SDF for HMDB0304293 (codeinone)

PDB for HMDB0304293 (codeinone)

3D PDB for HMDB0304293 (codeinone)

SMILES for HMDB0304293 (codeinone)

INCHI for HMDB0304293 (codeinone)

Structure for HMDB0304293 (codeinone)

3D Structure for HMDB0304293 (codeinone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized