Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:16:42 UTC

Update Date

2021-09-14 15:19:57 UTC

HMDB ID

HMDB0061073

Secondary Accession Numbers

HMDB61073

Metabolite Identification

Common Name

noroxymorphone

Description

noroxymorphone is a metabolite of oxymorphone. Oxymorphone (Opana, Numorphan, Numorphone) or 14-Hydroxydihydromorphinone is a powerful semi-synthetic opioid analgesic first developed in Germany in 1914, patented in the USA by Endo Pharmaceuticals in 1955 and introduced to the United States market in January 1959 and other countries around the same time. It (along with hydromorphone) was designed to have less incidence of side effects than morphine and heroin. (Wikipedia )

Structure

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

HMDB0061073
     RDKit          3D
noroxymorphone
 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.8652    3.5651    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.4240    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    2.2662   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.0689   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.1359   -0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6387   -0.2747   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.4130   -1.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6294   -1.5131   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.6189   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.4692   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    0.4087   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.1105    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.9734    1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.9401    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    0.0824    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -0.0037    0.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8684   -1.1705    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -2.4990    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -2.5428   -0.4622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.2759    1.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6029    1.4840    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    2.1375   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    3.1780   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.2524   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    0.9733   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -0.2665   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.4816   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -2.5635   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -1.1835   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.0119   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.5498   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    2.4928    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.9815    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.1829    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -3.1868    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.9379    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.9150   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.1690    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 20  2  1  0
 16  5  1  0
 19  7  1  0
 15  9  1  0
 21 14  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  6
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  1
M  END

  Mrv0541 07091309162D          

 22 26  0  0  0  0            999 V2000
    4.3419    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    1.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    0.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0182    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    2.2682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1504    1.4280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8304    0.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9102   -0.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    3.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    3.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    2.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  1  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 16 20  1  1  0  0  0
 21 13  1  0  0  0  0
 14 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061073

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1(O)[C@@]45CCN2)=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1

> <INCHI_KEY>
HLMSIZPQBSYUNL-IPOQPSJVSA-N

> <FORMULA>
C16H17NO4

> <MOLECULAR_WEIGHT>
287.3105

> <EXACT_MASS>
287.115758037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66249442578524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.12095561580935554

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.587652683362112

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.18617286864512

> <JCHEM_PKA_STRONGEST_BASIC>
9.361918243702837

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
74.2648

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13R,17S)-10,17-dihydroxy-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

$$$$

HMDB0061073
     RDKit          3D
noroxymorphone
 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.8652    3.5651    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.4240    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    2.2662   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.0689   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.1359   -0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6387   -0.2747   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.4130   -1.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6294   -1.5131   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.6189   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.4692   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    0.4087   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.1105    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.9734    1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.9401    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    0.0824    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -0.0037    0.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8684   -1.1705    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -2.4990    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -2.5428   -0.4622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.2759    1.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6029    1.4840    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    2.1375   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    3.1780   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.2524   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    0.9733   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -0.2665   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.4816   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -2.5635   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -1.1835   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.0119   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.5498   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    2.4928    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.9815    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.1829    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -3.1868    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.9379    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.9150   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.1690    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 20  2  1  0
 16  5  1  0
 19  7  1  0
 15  9  1  0
 21 14  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  6
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  1
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       8.105   1.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.761   3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.072   3.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.627   2.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.447   1.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.216  -0.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.075   0.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.580   1.797   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.805   4.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.138   4.592   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.548   0.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.634   2.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.216   4.356   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.665   4.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.014   2.666   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.417   1.773   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.566  -0.838   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.401   5.943   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.710   6.066   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.622   0.460   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.902   5.175   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       5.232  -1.069   0.000  0.00  0.00           H+0
CONECT    1    2    8                                                       
CONECT    2    1    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   16                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7    8   11                                                       
CONECT    8    1    7   12                                                  
CONECT    9    2   13   18                                                  
CONECT   10    3   14   19                                                  
CONECT   11    7   16   17   22                                             
CONECT   12    8   13   15                                                  
CONECT   13    9   12   21                                                  
CONECT   14   10   15   21                                                  
CONECT   15    5   12   14   16                                             
CONECT   16    4   11   15   20                                             
CONECT   17    6   11                                                       
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   16                                                            
CONECT   21   13   14                                                       
CONECT   22   11                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

COMPND    HMDB0061073
HETATM    1  O1  UNL     1      -0.865   3.565   0.995  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.072   2.424   0.606  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.689   2.266  -0.754  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.078   1.069  -1.453  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.297  -0.136  -0.587  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.639  -0.275  -0.324  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.825  -1.413  -1.249  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.629  -1.513  -1.553  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.468  -0.619  -0.679  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.806  -0.469  -0.906  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.522   0.409  -0.087  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.878   1.111   0.935  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.615   1.973   1.729  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.534   0.940   1.139  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.898   0.082   0.323  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.534  -0.004   0.686  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.868  -1.171   1.558  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.813  -2.499   0.906  1.00  0.00           C  
HETATM   19  N1  UNL     1      -1.212  -2.543  -0.462  1.00  0.00           N  
HETATM   20  C16 UNL     1      -0.723   1.276   1.454  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.603   1.484   2.051  1.00  0.00           O  
HETATM   22  H1  UNL     1      -2.783   2.138  -0.656  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.516   3.178  -1.363  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.026   1.252  -1.515  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.476   0.973  -2.461  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.172  -0.267  -1.149  1.00  0.00           H  
HETATM   27  H6  UNL     1      -1.378  -1.482  -2.222  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.981  -2.564  -1.448  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.833  -1.184  -2.598  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.305  -1.012  -1.697  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.567   0.550  -0.234  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.189   2.493   2.470  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.887  -0.981   1.985  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.179  -1.183   2.438  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.503  -3.187   1.473  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.207  -2.938   0.997  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.149  -2.915  -0.648  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.402   1.169   2.300  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6    7   16
CONECT    6   26
CONECT    7    8   19   27
CONECT    8    9   28   29
CONECT    9   10   10   15
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   14
CONECT   13   32
CONECT   14   15   15   21
CONECT   15   16
CONECT   16   17   20
CONECT   17   18   33   34
CONECT   18   19   35   36
CONECT   19   37
CONECT   20   21   38
END

HMDB0061073
     RDKit          3D
noroxymorphone
 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.8652    3.5651    0.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.4240    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    2.2662   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    1.0689   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.1359   -0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6387   -0.2747   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -1.4130   -1.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6294   -1.5131   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.6189   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.4692   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    0.4087   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.1105    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    1.9734    1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.9401    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    0.0824    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343   -0.0037    0.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8684   -1.1705    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -2.4990    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -2.5428   -0.4622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.2759    1.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6029    1.4840    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    2.1375   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    3.1780   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.2524   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    0.9733   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -0.2665   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.4816   -2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -2.5635   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -1.1835   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -1.0119   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.5498   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890    2.4928    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.9815    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -1.1829    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -3.1868    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.9379    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -2.9150   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.1690    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 20  2  1  0
 16  5  1  0
 19  7  1  0
 15  9  1  0
 21 14  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  6
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₇NO₄

Average Molecular Weight

287.3105

Monoisotopic Molecular Weight

287.115758037

IUPAC Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1(O)[C@@]45CCN2)=C(O)C=C3

InChI Identifier

InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2/t11-,14+,15+,16-/m1/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061073)

Organ

Kidney (HMDB: HMDB0061073)
Liver (HMDB: HMDB0061073)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061073)

Cellular substructure

Cytoplasm (HMDB: HMDB0061073)

Source

Endogenous

Endogenous (HMDB: HMDB0061073)

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	13.2 g/L	ALOGPS
logP	0.19	ALOGPS
logP	0.12	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.19	ChemAxon
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	74.26 m³·mol⁻¹	ChemAxon
Polarizability	28.66 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]+	165.449	31661259
DarkChem	[M-H]-	161.572	31661259
DeepCCS	[M-2H]-	208.264	30932474
DeepCCS	[M+Na]+	183.463	30932474
AllCCS	[M+H]+	166.5	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.6	32859911
AllCCS	[M+Na]+	170.5	32859911
AllCCS	[M-H]-	171.3	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	169.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
noroxymorphone	[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1(O)[C@@]45CCN2)=C(O)C=C3	3959.2	Standard polar	33892256
noroxymorphone	[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1(O)[C@@]45CCN2)=C(O)C=C3	2512.4	Standard non polar	33892256
noroxymorphone	[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1(O)[C@@]45CCN2)=C(O)C=C3	2655.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
noroxymorphone,1TMS,isomer #1	C[Si](C)(C)O[C@@]12CCC(=O)[C@@H]3OC4=C(O)C=CC5=C4[C@@]31CCN[C@@H]2C5	2619.2	Semi standard non polar	33892256
noroxymorphone,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O	2674.3	Semi standard non polar	33892256
noroxymorphone,1TMS,isomer #3	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O)CC1	2674.6	Semi standard non polar	33892256
noroxymorphone,1TMS,isomer #4	C[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3)[C@H]1O5	2626.8	Semi standard non polar	33892256
noroxymorphone,1TMS,isomer #5	C[Si](C)(C)N1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	2663.4	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C	2628.5	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #2	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	2587.5	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #3	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3)[C@H]1O5	2549.3	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #4	C[Si](C)(C)O[C@@]12CCC(=O)[C@@H]3OC4=C(O)C=CC5=C4[C@@]31CCN([Si](C)(C)C)[C@@H]2C5	2606.9	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #5	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O)CC1	2676.2	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #6	C[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	2624.0	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O	2652.2	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #8	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O)CC1	2651.6	Semi standard non polar	33892256
noroxymorphone,2TMS,isomer #9	C[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2618.6	Semi standard non polar	33892256
noroxymorphone,3TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	2643.7	Semi standard non polar	33892256
noroxymorphone,3TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	2720.6	Standard non polar	33892256
noroxymorphone,3TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	3175.3	Standard polar	33892256
noroxymorphone,3TMS,isomer #2	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	2627.0	Semi standard non polar	33892256
noroxymorphone,3TMS,isomer #2	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	2692.0	Standard non polar	33892256
noroxymorphone,3TMS,isomer #2	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	3150.8	Standard polar	33892256
noroxymorphone,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C	2640.1	Semi standard non polar	33892256
noroxymorphone,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C	2808.3	Standard non polar	33892256
noroxymorphone,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C[C@H]3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C	2994.1	Standard polar	33892256
noroxymorphone,3TMS,isomer #4	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	2622.4	Semi standard non polar	33892256
noroxymorphone,3TMS,isomer #4	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	2789.9	Standard non polar	33892256
noroxymorphone,3TMS,isomer #4	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	3168.5	Standard polar	33892256
noroxymorphone,3TMS,isomer #5	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2620.2	Semi standard non polar	33892256
noroxymorphone,3TMS,isomer #5	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2745.9	Standard non polar	33892256
noroxymorphone,3TMS,isomer #5	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	3147.2	Standard polar	33892256
noroxymorphone,3TMS,isomer #6	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O)CC1	2673.9	Semi standard non polar	33892256
noroxymorphone,3TMS,isomer #6	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O)CC1	2774.4	Standard non polar	33892256
noroxymorphone,3TMS,isomer #6	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O)CC1	3156.6	Standard polar	33892256
noroxymorphone,3TMS,isomer #7	C[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2654.2	Semi standard non polar	33892256
noroxymorphone,3TMS,isomer #7	C[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2725.4	Standard non polar	33892256
noroxymorphone,3TMS,isomer #7	C[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	3227.3	Standard polar	33892256
noroxymorphone,4TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	2675.1	Semi standard non polar	33892256
noroxymorphone,4TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	2806.3	Standard non polar	33892256
noroxymorphone,4TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C)CC1	3003.7	Standard polar	33892256
noroxymorphone,4TMS,isomer #2	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2700.2	Semi standard non polar	33892256
noroxymorphone,4TMS,isomer #2	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2769.3	Standard non polar	33892256
noroxymorphone,4TMS,isomer #2	C[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2977.9	Standard polar	33892256
noroxymorphone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]12CCC(=O)[C@@H]3OC4=C(O)C=CC5=C4[C@@]31CCN[C@@H]2C5	2881.0	Semi standard non polar	33892256
noroxymorphone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O	2944.3	Semi standard non polar	33892256
noroxymorphone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O)CC1	2914.5	Semi standard non polar	33892256
noroxymorphone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3)[C@H]1O5	2868.7	Semi standard non polar	33892256
noroxymorphone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	2886.2	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O[Si](C)(C)C(C)(C)C	3095.1	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3078.8	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3)[C@H]1O5	3032.5	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@]12CCC(=O)[C@@H]3OC4=C(O)C=CC5=C4[C@@]31CCN([Si](C)(C)C(C)(C)C)[C@@H]2C5	3068.2	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O)CC1	3164.7	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	3105.2	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@H]3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4C(=O)CC[C@@]35O	3125.7	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O)CC1	3112.3	Semi standard non polar	33892256
noroxymorphone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3083.5	Semi standard non polar	33892256
noroxymorphone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3310.2	Semi standard non polar	33892256
noroxymorphone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3399.6	Standard non polar	33892256
noroxymorphone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3441.7	Standard polar	33892256
noroxymorphone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	3298.3	Semi standard non polar	33892256
noroxymorphone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	3296.9	Standard non polar	33892256
noroxymorphone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	3396.7	Standard polar	33892256
noroxymorphone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=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	3318.7	Semi standard non polar	33892256
noroxymorphone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=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	3488.3	Standard non polar	33892256
noroxymorphone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=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	3300.3	Standard polar	33892256
noroxymorphone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3298.2	Semi standard non polar	33892256
noroxymorphone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3425.6	Standard non polar	33892256
noroxymorphone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3453.9	Standard polar	33892256
noroxymorphone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3300.2	Semi standard non polar	33892256
noroxymorphone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3302.9	Standard non polar	33892256
noroxymorphone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3410.5	Standard polar	33892256
noroxymorphone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O)CC1	3362.1	Semi standard non polar	33892256
noroxymorphone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O)CC1	3407.1	Standard non polar	33892256
noroxymorphone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O)CC1	3459.2	Standard polar	33892256
noroxymorphone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3352.9	Semi standard non polar	33892256
noroxymorphone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3284.5	Standard non polar	33892256
noroxymorphone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3505.0	Standard polar	33892256
noroxymorphone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3552.2	Semi standard non polar	33892256
noroxymorphone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3587.4	Standard non polar	33892256
noroxymorphone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC4=C3[C@@]23CCN([Si](C)(C)C(C)(C)C)[C@H](C4)[C@]3(O[Si](C)(C)C(C)(C)C)CC1	3363.3	Standard polar	33892256
noroxymorphone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3584.6	Semi standard non polar	33892256
noroxymorphone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3473.8	Standard non polar	33892256
noroxymorphone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(O[Si](C)(C)C(C)(C)C)[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3302.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - noroxymorphone GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9040000000-d3d27fe0dc8dcf214942	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - noroxymorphone GC-MS (2 TMS) - 70eV, Positive	splash10-0629-9006300000-89b1d324ae7e61c057a8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - noroxymorphone 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 - noroxymorphone 10V, Positive-QTOF	splash10-00dr-0090000000-b6af6150126303bd9af6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 20V, Positive-QTOF	splash10-00di-0090000000-328a51fa58a05a356d39	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 40V, Positive-QTOF	splash10-0kfx-3090000000-6037541ff2f986ab7369	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 10V, Negative-QTOF	splash10-000i-0090000000-d73b2475a9f96a2a1a6b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 20V, Negative-QTOF	splash10-00kr-0090000000-52aab8eb79a3afe1246e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 40V, Negative-QTOF	splash10-0i6u-1090000000-63ac600fc978072337fa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 10V, Negative-QTOF	splash10-000i-0090000000-c754a389ec3f588c9a88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 20V, Negative-QTOF	splash10-000i-0090000000-2e681f5d9fa46833d056	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 40V, Negative-QTOF	splash10-001r-0090000000-263e247dd3d2220d39a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 10V, Positive-QTOF	splash10-000i-0090000000-7df6ac01694af44ff067	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 20V, Positive-QTOF	splash10-000i-0090000000-c9a96508bf4be3ceb464	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noroxymorphone 40V, Positive-QTOF	splash10-0019-0090000000-c80082fff9aa6df429bb	2021-09-23	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

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

4593755

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Noroxymorphone

METLIN ID

Not Available

PubChem Compound

5497189

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 noroxymorphone (HMDB0061073)

MOL for HMDB0061073 (noroxymorphone)

3D MOL for HMDB0061073 (noroxymorphone)

3D SDF for HMDB0061073 (noroxymorphone)

3D-SDF for HMDB0061073 (noroxymorphone)

PDB for HMDB0061073 (noroxymorphone)

3D PDB for HMDB0061073 (noroxymorphone)

SMILES for HMDB0061073 (noroxymorphone)

INCHI for HMDB0061073 (noroxymorphone)

Structure for HMDB0061073 (noroxymorphone)

3D Structure for HMDB0061073 (noroxymorphone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra