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

2012-09-06 15:00:48 UTC

Update Date

2021-09-14 15:15:54 UTC

HMDB ID

HMDB0014004

Secondary Accession Numbers

HMDB14004

Metabolite Identification

Common Name

Norhydromorphone

Description

Norhydromorphone 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. Norhydromorphone is a very strong basic compound (based on its pKa). Norhydromorphone is a metabolite of Hydromorphone. Norhydromorphone is only found in individuals that have used or taken Hydromorphone. 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.

Structure

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

HMDB0014004
     RDKit          3D
Norhydromorphone
 37 41  0  0  0  0  0  0  0  0999 V2000
   -1.8714    3.4595    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    2.3849    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    1.8273   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.3956   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.4247   -0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9828   -1.8054   -0.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3862   -1.8705   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -0.7242   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -0.5222   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.5828   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    1.5157   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    2.6405    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.3303    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.2173    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.1676    0.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5325   -0.6854    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.9559    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -2.6551    0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.6111    1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6232    2.0222    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.9641   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    2.4871   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.3560   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.0223   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -0.6096    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -2.2230   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.7778   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.0215   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.2758   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    0.7357   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    2.7662   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.8712    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.1138    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -2.6335    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -1.8013    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -3.1937    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    1.7227    2.1132 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  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19  2  1  0
 15  5  1  0
 18  6  1  0
 14  8  1  0
 20 13  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  1
  6 26  1  6
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
M  END


  Mrv0541 06191310382D          

 23 27  0  0  1  0            999 V2000
    7.1137   -3.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -1.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5220   -4.6475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -4.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0931   -4.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8076   -4.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6642   -4.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8554   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -5.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8076   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -5.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5392   -5.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455   -4.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -4.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  1  0  0  0
  7 12  1  0  0  0  0
  7 22  1  6  0  0  0
  8 16  1  0  0  0  0
  8 23  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014004

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1

> <INCHI_KEY>
SWIRXSKBBSJXGY-UIHHKEIPSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.3111

> <EXACT_MASS>
271.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.823926083360224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.8542290762663881

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.937296139811696

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.715780649235773

> <JCHEM_PKA_STRONGEST_BASIC>
10.416780672922608

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
72.96770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-01 g/l

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

$$$$

HMDB0014004
     RDKit          3D
Norhydromorphone
 37 41  0  0  0  0  0  0  0  0999 V2000
   -1.8714    3.4595    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    2.3849    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    1.8273   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.3956   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.4247   -0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9828   -1.8054   -0.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3862   -1.8705   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -0.7242   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -0.5222   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.5828   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    1.5157   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    2.6405    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.3303    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.2173    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.1676    0.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5325   -0.6854    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.9559    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -2.6551    0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.6111    1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6232    2.0222    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.9641   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    2.4871   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.3560   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.0223   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -0.6096    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -2.2230   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.7778   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.0215   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.2758   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    0.7357   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    2.7662   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.8712    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.1138    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -2.6335    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -1.8013    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -3.1937    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    1.7227    2.1132 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  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19  2  1  0
 15  5  1  0
 18  6  1  0
 14  8  1  0
 20 13  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  1
  6 26  1  6
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
M  END

HEADER    PROTEIN                                 19-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-13         0                                  
HETATM    1  O   UNK     0      13.279  -7.050   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.904 -11.025   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      12.904  -3.246   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      19.641  -8.675   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      15.640  -7.905   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.974  -8.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.308  -7.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.306  -8.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.530  -6.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.640  -6.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.974 -10.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.308  -6.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.720  -6.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.974  -5.595   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.640 -10.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.306 -10.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.306  -5.595   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.974  -4.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.306  -4.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.640  -3.285   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      17.807  -9.668   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      18.752  -9.122   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      13.062  -9.036   0.000  0.00  0.00           H+0
CONECT    1    8   17                                                       
CONECT    2   16                                                            
CONECT    3   19                                                            
CONECT    4    7   13                                                       
CONECT    5    6    8    9   10                                             
CONECT    6    5    7   11   21                                             
CONECT    7    4    6   12   22                                             
CONECT    8    1    5   16   23                                             
CONECT    9    5   13                                                       
CONECT   10    5   14   17                                                  
CONECT   11    6   15                                                       
CONECT   12    7   14                                                       
CONECT   13    4    9                                                       
CONECT   14   10   12   18                                                  
CONECT   15   11   16                                                       
CONECT   16    2    8   15                                                  
CONECT   17    1   10   19                                                  
CONECT   18   14   20                                                       
CONECT   19    3   17   20                                                  
CONECT   20   18   19                                                       
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0014004
HETATM    1  O1  UNL     1      -1.871   3.460   0.337  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.375   2.385   0.075  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.387   1.827  -1.301  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.784   0.396  -1.396  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.501  -0.425  -0.186  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.983  -1.805  -0.522  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.386  -1.871  -1.099  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.219  -0.724  -0.743  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.495  -0.522  -1.264  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.234   0.583  -0.903  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.710   1.516  -0.008  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.415   2.641   0.385  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.442   1.330   0.521  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.770   0.217   0.122  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.555   0.168   0.787  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.532  -0.685   2.031  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.304  -1.956   1.867  1.00  0.00           C  
HETATM   18  N1  UNL     1      -1.024  -2.655   0.654  1.00  0.00           N  
HETATM   19  C16 UNL     1      -0.743   1.611   1.144  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.623   2.022   1.404  1.00  0.00           O  
HETATM   21  H1  UNL     1      -0.342   1.964  -1.697  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.022   2.487  -1.927  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.870   0.356  -1.629  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.283  -0.022  -2.319  1.00  0.00           H  
HETATM   25  H5  UNL     1      -2.471  -0.610   0.366  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.684  -2.223  -1.316  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.897  -2.778  -0.703  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.381  -2.022  -2.209  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.855  -1.276  -1.956  1.00  0.00           H  
HETATM   30  H10 UNL     1       4.237   0.736  -1.317  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.344   2.766  -0.010  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.521  -0.871   2.327  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.027  -0.114   2.870  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.990  -2.633   2.712  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.392  -1.801   2.019  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.128  -3.194   0.771  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.262   1.723   2.113  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   15   25
CONECT    6    7   18   26
CONECT    7    8   27   28
CONECT    8    9    9   14
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   12   13
CONECT   12   31
CONECT   13   14   14   20
CONECT   14   15
CONECT   15   16   19
CONECT   16   17   32   33
CONECT   17   18   34   35
CONECT   18   36
CONECT   19   20   37
END

HMDB0014004
     RDKit          3D
Norhydromorphone
 37 41  0  0  0  0  0  0  0  0999 V2000
   -1.8714    3.4595    0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    2.3849    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865    1.8273   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    0.3956   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.4247   -0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9828   -1.8054   -0.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3862   -1.8705   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -0.7242   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -0.5222   -1.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    0.5828   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    1.5157   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    2.6405    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.3303    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.2173    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.1676    0.7872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5325   -0.6854    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -1.9559    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243   -2.6551    0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.6111    1.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6232    2.0222    1.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.9641   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    2.4871   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695    0.3560   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.0223   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -0.6096    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -2.2230   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -2.7778   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -2.0215   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549   -1.2758   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    0.7357   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    2.7662   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -0.8712    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.1138    2.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -2.6335    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -1.8013    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -3.1937    0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    1.7227    2.1132 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  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 19  2  1  0
 15  5  1  0
 18  6  1  0
 14  8  1  0
 20 13  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  1
  6 26  1  6
  7 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 12 31  1  0
 16 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Norhydromorphone	MeSH

Chemical Formula

C₁₆H₁₇NO₃

Average Molecular Weight

271.3111

Monoisotopic Molecular Weight

271.120843415

IUPAC Name

(1S,5R,13R,17R)-10-hydroxy-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,17R)-10-hydroxy-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@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1([H])CCC2=O

InChI Identifier

InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1

InChI Key

SWIRXSKBBSJXGY-UIHHKEIPSA-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
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Benzenoid
Ketone
Secondary aliphatic amine
Ether
Oxacycle
Secondary amine
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Liver (HMDB: HMDB0014004)
Kidney (HMDB: HMDB0014004)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0014004)

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	0.92 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.85	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	10.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.97 m³·mol⁻¹	ChemAxon
Polarizability	27.82 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]+	163.207	31661259
DarkChem	[M-H]-	158.343	31661259
DeepCCS	[M-2H]-	204.245	30932474
DeepCCS	[M+Na]+	180.145	30932474
AllCCS	[M+H]+	163.1	32859911
AllCCS	[M+H-H2O]+	159.6	32859911
AllCCS	[M+NH4]+	166.3	32859911
AllCCS	[M+Na]+	167.2	32859911
AllCCS	[M-H]-	169.3	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	167.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norhydromorphone	[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1([H])CCC2=O	4043.7	Standard polar	33892256
Norhydromorphone	[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1([H])CCC2=O	2425.7	Standard non polar	33892256
Norhydromorphone	[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1([H])CCC2=O	2511.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norhydromorphone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(=O)CC[C@@H]35	2596.4	Semi standard non polar	33892256
Norhydromorphone,1TMS,isomer #2	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN[C@H](C4)[C@@H]3CC1	2563.1	Semi standard non polar	33892256
Norhydromorphone,1TMS,isomer #3	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3)[C@H]1O5	2505.7	Semi standard non polar	33892256
Norhydromorphone,1TMS,isomer #4	C[Si](C)(C)N1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	2562.4	Semi standard non polar	33892256
Norhydromorphone,2TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@@H]3CC1	2570.1	Semi standard non polar	33892256
Norhydromorphone,2TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@@H]3CC1	2558.9	Standard non polar	33892256
Norhydromorphone,2TMS,isomer #1	C[Si](C)(C)OC1=C2OC3=C(O[Si](C)(C)C)C=CC4=C3[C@@]23CCN[C@H](C4)[C@@H]3CC1	3122.5	Standard polar	33892256
Norhydromorphone,2TMS,isomer #2	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	2527.6	Semi standard non polar	33892256
Norhydromorphone,2TMS,isomer #2	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	2508.8	Standard non polar	33892256
Norhydromorphone,2TMS,isomer #2	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	3114.7	Standard polar	33892256
Norhydromorphone,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5OC1=C2[C@@]54CCN3[Si](C)(C)C	2549.0	Semi standard non polar	33892256
Norhydromorphone,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5OC1=C2[C@@]54CCN3[Si](C)(C)C	2620.7	Standard non polar	33892256
Norhydromorphone,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5OC1=C2[C@@]54CCN3[Si](C)(C)C	2976.1	Standard polar	33892256
Norhydromorphone,2TMS,isomer #4	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@@H]3CC1	2530.1	Semi standard non polar	33892256
Norhydromorphone,2TMS,isomer #4	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@@H]3CC1	2623.2	Standard non polar	33892256
Norhydromorphone,2TMS,isomer #4	C[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN([Si](C)(C)C)[C@H](C4)[C@@H]3CC1	3136.9	Standard polar	33892256
Norhydromorphone,2TMS,isomer #5	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2489.4	Semi standard non polar	33892256
Norhydromorphone,2TMS,isomer #5	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2576.0	Standard non polar	33892256
Norhydromorphone,2TMS,isomer #5	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	3123.7	Standard polar	33892256
Norhydromorphone,3TMS,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@@H]3CC1	2548.6	Semi standard non polar	33892256
Norhydromorphone,3TMS,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@@H]3CC1	2667.5	Standard non polar	33892256
Norhydromorphone,3TMS,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@@H]3CC1	3020.8	Standard polar	33892256
Norhydromorphone,3TMS,isomer #2	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2539.0	Semi standard non polar	33892256
Norhydromorphone,3TMS,isomer #2	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2631.6	Standard non polar	33892256
Norhydromorphone,3TMS,isomer #2	C[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C)C5=C4[C@@]2(CCN3[Si](C)(C)C)[C@H]1O5	2996.9	Standard polar	33892256
Norhydromorphone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@H]3NCC[C@]45C2=C1O[C@H]4C(=O)CC[C@@H]35	2844.0	Semi standard non polar	33892256
Norhydromorphone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C2OC3=C(O)C=CC4=C3[C@@]23CCN[C@H](C4)[C@@H]3CC1	2810.3	Semi standard non polar	33892256
Norhydromorphone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3)[C@H]1O5	2758.9	Semi standard non polar	33892256
Norhydromorphone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	2763.3	Semi standard non polar	33892256
Norhydromorphone,2TBDMS,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@@H]3CC1	3041.7	Semi standard non polar	33892256
Norhydromorphone,2TBDMS,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@@H]3CC1	3043.6	Standard non polar	33892256
Norhydromorphone,2TBDMS,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@@H]3CC1	3359.5	Standard polar	33892256
Norhydromorphone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	2986.5	Semi standard non polar	33892256
Norhydromorphone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	2933.5	Standard non polar	33892256
Norhydromorphone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O[Si](C)(C)C(C)(C)C)C5=C4[C@@]2(CCN3)[C@H]1O5	3337.1	Standard polar	33892256
Norhydromorphone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5OC1=C2[C@@]54CCN3[Si](C)(C)C(C)(C)C	2996.5	Semi standard non polar	33892256
Norhydromorphone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5OC1=C2[C@@]54CCN3[Si](C)(C)C(C)(C)C	3110.3	Standard non polar	33892256
Norhydromorphone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5OC1=C2[C@@]54CCN3[Si](C)(C)C(C)(C)C	3239.4	Standard polar	33892256
Norhydromorphone,2TBDMS,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@@H]3CC1	2971.9	Semi standard non polar	33892256
Norhydromorphone,2TBDMS,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@@H]3CC1	3064.9	Standard non polar	33892256
Norhydromorphone,2TBDMS,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@@H]3CC1	3387.1	Standard polar	33892256
Norhydromorphone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	2948.1	Semi standard non polar	33892256
Norhydromorphone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	2969.7	Standard non polar	33892256
Norhydromorphone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3[Si](C)(C)C(C)(C)C)[C@H]1O5	3357.0	Standard polar	33892256
Norhydromorphone,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([Si](C)(C)C(C)(C)C)[C@H](C4)[C@@H]3CC1	3209.3	Semi standard non polar	33892256
Norhydromorphone,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([Si](C)(C)C(C)(C)C)[C@H](C4)[C@@H]3CC1	3298.9	Standard non polar	33892256
Norhydromorphone,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([Si](C)(C)C(C)(C)C)[C@H](C4)[C@@H]3CC1	3350.8	Standard polar	33892256
Norhydromorphone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[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	3227.4	Semi standard non polar	33892256
Norhydromorphone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[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	3193.3	Standard non polar	33892256
Norhydromorphone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC[C@H]2[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	3300.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norhydromorphone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-1090000000-f578fdb26a2a25d63cf7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norhydromorphone GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9055000000-ca70c4205d22bbb5489a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norhydromorphone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norhydromorphone 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 - Norhydromorphone 10V, Positive-QTOF	splash10-00di-0090000000-442b716f1e598335213d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 20V, Positive-QTOF	splash10-00di-0090000000-52e6b1af24e82d6f1d1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 40V, Positive-QTOF	splash10-052f-4290000000-4e9bfca24983ba66384f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 10V, Negative-QTOF	splash10-00di-0090000000-ccd2462a9a13e2432fe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 20V, Negative-QTOF	splash10-00di-0090000000-42dfa9e9e047fc4ade83	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 40V, Negative-QTOF	splash10-0w4i-0290000000-21a010b71db095349ad4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 10V, Positive-QTOF	splash10-00di-0090000000-0ce88f6c7aacd22857e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 20V, Positive-QTOF	splash10-00di-0090000000-d0a0ddbafd1eb5c23f07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 40V, Positive-QTOF	splash10-0fml-0090000000-22d1a0e8a07fed38f697	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 10V, Negative-QTOF	splash10-00di-0090000000-19dbfadd3d4c17868278	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 20V, Negative-QTOF	splash10-00di-0090000000-f99410fb4a146b7b5387	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norhydromorphone 40V, Negative-QTOF	splash10-0gi0-0090000000-67c6f856263ff4d11bf4	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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	Taking drug identified by DrugBank entry	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	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

8531276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10355824

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 Norhydromorphone (HMDB0014004)

MOL for HMDB0014004 (Norhydromorphone)

3D MOL for HMDB0014004 (Norhydromorphone)

3D SDF for HMDB0014004 (Norhydromorphone)

3D-SDF for HMDB0014004 (Norhydromorphone)

PDB for HMDB0014004 (Norhydromorphone)

3D PDB for HMDB0014004 (Norhydromorphone)

SMILES for HMDB0014004 (Norhydromorphone)

INCHI for HMDB0014004 (Norhydromorphone)

Structure for HMDB0014004 (Norhydromorphone)

3D Structure for HMDB0014004 (Norhydromorphone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra