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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:50:07 UTC

Update Date

2021-09-14 15:15:55 UTC

HMDB ID

HMDB0041960

Secondary Accession Numbers

HMDB41960

Metabolite Identification

Common Name

Noroxycodone

Description

Noroxycodone 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. Based on a literature review a significant number of articles have been published on Noroxycodone.

Structure

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

HMDB0041960
     RDKit          3D
Noroxycodone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.0367    0.5637    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.7215    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    0.1506    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.6277   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.2051   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.9871   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -0.2283    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.3515    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.0622    1.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.3245    1.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7307    2.5538    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    3.5363    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.6575   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.4113   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.2553   -0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1247    0.5156   -0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.0389   -1.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4914   -1.5481   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -2.0439   -0.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.2762    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -1.0116    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.0840    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6442    0.8462    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.4942    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    1.1481    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.7916   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.8137   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.3587    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    2.6012   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    3.5852   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.3431   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.4603   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    0.7134   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.9152   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -1.3740   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.6647   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -1.7406   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -2.5935    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -3.0573    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.1197    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -0.7124    1.7082 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  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
  8  3  1  0
 22 10  1  0
 18  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  1
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  6
 18 35  1  0
 18 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


  Mrv0541 09131211502D          

 24 28  0  0  0  0            999 V2000
    5.3413    3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1004    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    2.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2253    1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8980    0.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0154   -0.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616    3.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  1  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  2  0  0  0  0
 17 20  1  1  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  6  0  0  0
 15 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0041960

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
RIKMCJUNPCRFMW-ISWURRPUSA-N

> <FORMULA>
C17H19NO4

> <MOLECULAR_WEIGHT>
301.3371

> <EXACT_MASS>
301.131408101

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.743065793731223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,17S)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.6518174553333338

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.12028773743149

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.569507709512944

> <JCHEM_PKA_STRONGEST_BASIC>
9.482084315349457

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
78.7471

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041960
     RDKit          3D
Noroxycodone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.0367    0.5637    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.7215    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    0.1506    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.6277   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.2051   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.9871   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -0.2283    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.3515    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.0622    1.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.3245    1.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7307    2.5538    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    3.5363    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.6575   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.4113   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.2553   -0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1247    0.5156   -0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.0389   -1.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4914   -1.5481   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -2.0439   -0.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.2762    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -1.0116    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.0840    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6442    0.8462    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.4942    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    1.1481    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.7916   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.8137   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.3587    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    2.6012   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    3.5852   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.3431   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.4603   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    0.7134   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.9152   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -1.3740   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.6647   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -1.7406   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -2.5935    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -3.0573    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.1197    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -0.7124    1.7082 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  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
  8  3  1  0
 22 10  1  0
 18  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  1
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  6
 18 35  1  0
 18 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                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       9.970   6.169   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.293   1.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.861   3.333   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.247   3.469   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.774   2.069   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580   1.508   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.402  -0.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.193   0.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.762   1.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.291   4.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.889   4.537   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.691   0.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.787   2.912   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.324   4.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.800   4.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.154   2.658   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.543   1.771   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.762  -0.806   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       1.852   6.035   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.769   0.454   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.459   5.954   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.017   5.162   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       5.350  -1.040   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.475   5.712   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2    3    9                                                       
CONECT    3    2   11                                                       
CONECT    4    5   10                                                       
CONECT    5    4   17                                                       
CONECT    6    7   16                                                       
CONECT    7    6   18                                                       
CONECT    8    9   12                                                       
CONECT    9    2    8   13                                                  
CONECT   10    4   15   19                                                  
CONECT   11    3   14   21                                                  
CONECT   12    8   17   18   23                                             
CONECT   13    9   14   16                                                  
CONECT   14   11   13   22                                                  
CONECT   15   10   16   22   24                                             
CONECT   16    6   13   15   17                                             
CONECT   17    5   12   16   20                                             
CONECT   18    7   12                                                       
CONECT   19   10                                                            
CONECT   20   17                                                            
CONECT   21    1   11                                                       
CONECT   22   14   15                                                       
CONECT   23   12                                                            
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0041960
HETATM    1  C1  UNL     1       5.037   0.564   0.939  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.675   0.722   1.255  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.661   0.151   0.518  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.952  -0.628  -0.601  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.920  -1.205  -1.347  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.622  -0.987  -0.950  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.389  -0.228   0.142  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.351   0.351   0.891  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.707   1.062   1.925  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.660   1.324   1.505  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.731   2.554   0.737  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.108   3.536   1.065  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.586   2.657  -0.503  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.280   1.411  -1.303  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.814   0.255  -0.516  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.125   0.516  -0.139  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.803  -1.039  -1.289  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.491  -1.548  -1.760  1.00  0.00           C  
HETATM   19  N1  UNL     1      -2.402  -2.044  -0.423  1.00  0.00           N  
HETATM   20  C15 UNL     1      -1.566  -2.276   0.748  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.538  -1.012   1.537  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.949   0.084   0.702  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.644   0.846   1.827  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.290  -0.494   0.705  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.311   1.148   0.040  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.985  -0.792  -0.902  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.138  -1.814  -2.223  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.254   1.359   2.407  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.636   2.601  -0.145  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.379   3.585  -1.055  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.153   1.343  -1.340  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.638   1.460  -2.341  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.632   0.713  -0.986  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.504  -0.915  -2.150  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.343  -1.374  -2.847  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.431  -2.665  -1.634  1.00  0.00           H  
HETATM   37  H15 UNL     1      -3.349  -1.741  -0.088  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.565  -2.593   0.460  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.088  -3.057   1.341  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.041  -1.120   2.525  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.615  -0.712   1.708  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   18
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   31   32
CONECT   15   16   17   22
CONECT   16   33
CONECT   17   18   19   34
CONECT   18   35   36
CONECT   19   20   37
CONECT   20   21   38   39
CONECT   21   22   40   41
END

HMDB0041960
     RDKit          3D
Noroxycodone
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.0367    0.5637    0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.7215    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    0.1506    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.6277   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -1.2051   -1.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.9871   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -0.2283    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.3515    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.0622    1.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.3245    1.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7307    2.5538    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    3.5363    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.6575   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    1.4113   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    0.2553   -0.5157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1247    0.5156   -0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032   -1.0389   -1.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4914   -1.5481   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021   -2.0439   -0.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -2.2762    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -1.0116    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.0840    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6442    0.8462    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.4942    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    1.1481    0.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.7916   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.8137   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544    1.3587    2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    2.6012   -0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792    3.5852   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    1.3431   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.4603   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    0.7134   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -0.9152   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -1.3740   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.6647   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -1.7406   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -2.5935    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882   -3.0573    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -1.1197    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -0.7124    1.7082 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  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
  8  3  1  0
 22 10  1  0
 18  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  1
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  6
 18 35  1  0
 18 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
Noroxycodone	MeSH

Chemical Formula

C₁₇H₁₉NO₄

Average Molecular Weight

301.3371

Monoisotopic Molecular Weight

301.131408101

IUPAC Name

(1S,5R,13R,17S)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

Traditional Name

(1S,5R,13R,17S)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one

CAS Registry Number

57664-96-7

SMILES

[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O

InChI Identifier

InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

InChI Key

RIKMCJUNPCRFMW-ISWURRPUSA-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
Alkyl aryl ether
Aralkylamine
Piperidine
Cyclic alcohol
Tertiary alcohol
1,2-aminoalcohol
Ketone
Oxacycle
Azacycle
Secondary amine
Organoheterocyclic compound
Secondary aliphatic amine
Ether
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0041960)

Source

Endogenous

Endogenous (HMDB: HMDB0041960)

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
Water Solubility	5.22 g/L	ALOGPS
logP	0.64	ALOGPS
logP	0.65	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.57	ChemAxon
pKa (Strongest Basic)	9.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.79 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.75 m³·mol⁻¹	ChemAxon
Polarizability	30.74 Å³	ChemAxon
Number of Rings	5	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]+	169.996	31661259
DarkChem	[M-H]-	167.033	31661259
DeepCCS	[M-2H]-	208.226	30932474
DeepCCS	[M+Na]+	184.174	30932474
AllCCS	[M+H]+	170.6	32859911
AllCCS	[M+H-H2O]+	167.4	32859911
AllCCS	[M+NH4]+	173.6	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	174.9	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.	2.85 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5502 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	956.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	267.1 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	279.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	682.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	679.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	227.8 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	711.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	190.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	529.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	432.5 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	114.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Noroxycodone	[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O	3944.0	Standard polar	33892256
Noroxycodone	[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O	2471.1	Standard non polar	33892256
Noroxycodone	[H][C@@]12OC3=C(OC)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=O	2697.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Noroxycodone,1TMS,isomer #1	COC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C	2618.3	Semi standard non polar	33892256
Noroxycodone,1TMS,isomer #2	COC1=CC=C2C[C@H]3NCC[C@]45C(=C(O[Si](C)(C)C)CC[C@@]34O)OC1=C25	2652.5	Semi standard non polar	33892256
Noroxycodone,1TMS,isomer #3	COC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C)=CC[C@@]35O	2610.9	Semi standard non polar	33892256
Noroxycodone,1TMS,isomer #4	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O	2638.5	Semi standard non polar	33892256
Noroxycodone,2TMS,isomer #1	COC1=CC=C2C[C@H]3NCC[C@]45C(=C(O[Si](C)(C)C)CC[C@@]34O[Si](C)(C)C)OC1=C25	2605.7	Semi standard non polar	33892256
Noroxycodone,2TMS,isomer #1	COC1=CC=C2C[C@H]3NCC[C@]45C(=C(O[Si](C)(C)C)CC[C@@]34O[Si](C)(C)C)OC1=C25	2632.7	Standard non polar	33892256
Noroxycodone,2TMS,isomer #2	COC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C)=CC[C@@]35O[Si](C)(C)C	2584.8	Semi standard non polar	33892256
Noroxycodone,2TMS,isomer #2	COC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C)=CC[C@@]35O[Si](C)(C)C	2599.0	Standard non polar	33892256
Noroxycodone,2TMS,isomer #3	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C	2606.5	Semi standard non polar	33892256
Noroxycodone,2TMS,isomer #3	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C	2735.8	Standard non polar	33892256
Noroxycodone,2TMS,isomer #4	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C(=C(O[Si](C)(C)C)CC[C@@]34O)OC1=C25	2637.8	Semi standard non polar	33892256
Noroxycodone,2TMS,isomer #4	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C(=C(O[Si](C)(C)C)CC[C@@]34O)OC1=C25	2701.0	Standard non polar	33892256
Noroxycodone,2TMS,isomer #5	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C)=CC[C@@]35O	2608.1	Semi standard non polar	33892256
Noroxycodone,2TMS,isomer #5	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C)=CC[C@@]35O	2657.6	Standard non polar	33892256
Noroxycodone,3TMS,isomer #1	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C(=C(O[Si](C)(C)C)CC[C@@]34O[Si](C)(C)C)OC1=C25	2610.3	Semi standard non polar	33892256
Noroxycodone,3TMS,isomer #1	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C(=C(O[Si](C)(C)C)CC[C@@]34O[Si](C)(C)C)OC1=C25	2746.1	Standard non polar	33892256
Noroxycodone,3TMS,isomer #2	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C)=CC[C@@]35O[Si](C)(C)C	2622.1	Semi standard non polar	33892256
Noroxycodone,3TMS,isomer #2	COC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C)=CC[C@@]35O[Si](C)(C)C	2711.5	Standard non polar	33892256
Noroxycodone,1TBDMS,isomer #1	COC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C(C)(C)C	2868.7	Semi standard non polar	33892256
Noroxycodone,1TBDMS,isomer #2	COC1=CC=C2C[C@H]3NCC[C@]45C(=C(O[Si](C)(C)C(C)(C)C)CC[C@@]34O)OC1=C25	2904.5	Semi standard non polar	33892256
Noroxycodone,1TBDMS,isomer #3	COC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C(C)(C)C)=CC[C@@]35O	2856.8	Semi standard non polar	33892256
Noroxycodone,1TBDMS,isomer #4	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O	2870.4	Semi standard non polar	33892256
Noroxycodone,2TBDMS,isomer #1	COC1=CC=C2C[C@H]3NCC[C@]45C(=C(O[Si](C)(C)C(C)(C)C)CC[C@@]34O[Si](C)(C)C(C)(C)C)OC1=C25	3073.5	Semi standard non polar	33892256
Noroxycodone,2TBDMS,isomer #1	COC1=CC=C2C[C@H]3NCC[C@]45C(=C(O[Si](C)(C)C(C)(C)C)CC[C@@]34O[Si](C)(C)C(C)(C)C)OC1=C25	3118.4	Standard non polar	33892256
Noroxycodone,2TBDMS,isomer #2	COC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C(C)(C)C)=CC[C@@]35O[Si](C)(C)C(C)(C)C	3053.3	Semi standard non polar	33892256
Noroxycodone,2TBDMS,isomer #2	COC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C(C)(C)C)=CC[C@@]35O[Si](C)(C)C(C)(C)C	3020.4	Standard non polar	33892256
Noroxycodone,2TBDMS,isomer #3	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C(C)(C)C	3067.4	Semi standard non polar	33892256
Noroxycodone,2TBDMS,isomer #3	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C(C)(C)C	3214.9	Standard non polar	33892256
Noroxycodone,2TBDMS,isomer #4	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C(=C(O[Si](C)(C)C(C)(C)C)CC[C@@]34O)OC1=C25	3103.0	Semi standard non polar	33892256
Noroxycodone,2TBDMS,isomer #4	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C(=C(O[Si](C)(C)C(C)(C)C)CC[C@@]34O)OC1=C25	3132.2	Standard non polar	33892256
Noroxycodone,2TBDMS,isomer #5	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C(C)(C)C)=CC[C@@]35O	3080.6	Semi standard non polar	33892256
Noroxycodone,2TBDMS,isomer #5	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C(C)(C)C)=CC[C@@]35O	3050.6	Standard non polar	33892256
Noroxycodone,3TBDMS,isomer #1	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C(=C(O[Si](C)(C)C(C)(C)C)CC[C@@]34O[Si](C)(C)C(C)(C)C)OC1=C25	3294.9	Semi standard non polar	33892256
Noroxycodone,3TBDMS,isomer #1	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C(=C(O[Si](C)(C)C(C)(C)C)CC[C@@]34O[Si](C)(C)C(C)(C)C)OC1=C25	3369.2	Standard non polar	33892256
Noroxycodone,3TBDMS,isomer #2	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C(C)(C)C)=CC[C@@]35O[Si](C)(C)C(C)(C)C	3311.2	Semi standard non polar	33892256
Noroxycodone,3TBDMS,isomer #2	COC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4C(O[Si](C)(C)C(C)(C)C)=CC[C@@]35O[Si](C)(C)C(C)(C)C	3263.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Noroxycodone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9070000000-4abba3f79f8f09f4630c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Noroxycodone GC-MS (1 TMS) - 70eV, Positive	splash10-0ab9-9015000000-d37711ee5edd1c834db9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Noroxycodone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Noroxycodone 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 - Noroxycodone 10V, Positive-QTOF	splash10-0f89-0095000000-e274b3de5183f77d69f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 20V, Positive-QTOF	splash10-001i-0091000000-b9baf79e66376f7f4d5a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 40V, Positive-QTOF	splash10-0pxr-2090000000-6bc1cb98a21ae331bfee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 10V, Negative-QTOF	splash10-0udi-0029000000-0b59ccdf4eb8caa1413f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 20V, Negative-QTOF	splash10-0f89-0097000000-9e8a88ce6d0cc295b3ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 40V, Negative-QTOF	splash10-06u6-1090000000-3d7a5ac9b7838574bd55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 10V, Negative-QTOF	splash10-0udi-0009000000-867b26b8e9b8bd5f9273	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 20V, Negative-QTOF	splash10-0udi-0009000000-867b26b8e9b8bd5f9273	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 40V, Negative-QTOF	splash10-0f89-0093000000-3a9a5a1e9907ecd83fb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 10V, Positive-QTOF	splash10-0udi-0009000000-ab6f6c1d45a17ba966cd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 20V, Positive-QTOF	splash10-0udi-0039000000-5c05e4efe105d2023152	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Noroxycodone 40V, Positive-QTOF	splash10-0udi-0093000000-83895b5011dc1c94c0e7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4590081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Noroxycodone

METLIN ID

Not Available

PubChem Compound

5489120

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 Noroxycodone (HMDB0041960)

MOL for HMDB0041960 (Noroxycodone)

3D MOL for HMDB0041960 (Noroxycodone)

3D SDF for HMDB0041960 (Noroxycodone)

3D-SDF for HMDB0041960 (Noroxycodone)

PDB for HMDB0041960 (Noroxycodone)

3D PDB for HMDB0041960 (Noroxycodone)

SMILES for HMDB0041960 (Noroxycodone)

INCHI for HMDB0041960 (Noroxycodone)

Structure for HMDB0041960 (Noroxycodone)

3D Structure for HMDB0041960 (Noroxycodone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra