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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:16:53 UTC

Update Date

2021-09-14 15:19:56 UTC

HMDB ID

HMDB0061076

Secondary Accession Numbers

HMDB61076

Metabolite Identification

Common Name

beta-oxymorphol

Description

beta-oxymorphol 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

HMDB0061076
     RDKit          3D
beta-oxymorphol
 43 47  0  0  0  0  0  0  0  0999 V2000
    3.9083   -0.1369    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.5233    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    0.1970    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    0.3073    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.2027    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8413    0.9438    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.7764   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    2.8002   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    2.9349   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    2.0492   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.1667    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    1.0193    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -0.0230    1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.0382    1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8842   -1.9092    0.0581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5632   -2.9753    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.4820   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.3201   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.7854   -0.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4526   -1.8513    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.2735   -0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1617    1.5564   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.0394   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.3548    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -1.2036    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.8080    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.9199    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.2994    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.3550    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    3.4945   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    3.7217   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    1.5700    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -1.5648    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -1.3723   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -3.1163    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -3.1128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -3.0434   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.5601   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -1.7578   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.3619   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.1606   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.6710   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    2.4109   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21  2  1  0
 14  5  1  0
 19  5  1  0
 12  6  1  0
 22  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  1
 15 34  1  6
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  6
 22 42  1  0
 22 43  1  0
M  END


  Mrv0541 07091309162D          

 23 27  0  0  0  0            999 V2000
    2.0645   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  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
  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  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  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  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  1  0  0  0
 17 21  1  1  0  0  0
 22 14  1  0  0  0  0
 15 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061076

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12-,15+,16+,17-/m1/s1

> <INCHI_KEY>
AABLHGPVOULICI-LQPBRMSDSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.545979079522233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.1966529313687925

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.49373280606109

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.166495170306087

> <JCHEM_PKA_STRONGEST_BASIC>
8.890411903150467

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
80.4569

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061076
     RDKit          3D
beta-oxymorphol
 43 47  0  0  0  0  0  0  0  0999 V2000
    3.9083   -0.1369    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.5233    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    0.1970    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    0.3073    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.2027    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8413    0.9438    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.7764   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    2.8002   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    2.9349   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    2.0492   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.1667    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    1.0193    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -0.0230    1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.0382    1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8842   -1.9092    0.0581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5632   -2.9753    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.4820   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.3201   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.7854   -0.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4526   -1.8513    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.2735   -0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1617    1.5564   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.0394   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.3548    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -1.2036    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.8080    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.9199    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.2994    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.3550    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    3.4945   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    3.7217   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    1.5700    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -1.5648    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -1.3723   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -3.1163    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -3.1128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -3.0434   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.5601   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -1.7578   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.3619   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.1606   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.6710   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    2.4109   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21  2  1  0
 14  5  1  0
 19  5  1  0
 12  6  1  0
 22  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  1
 15 34  1  6
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  6
 22 42  1  0
 22 43  1  0
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       3.854  -2.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.105   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.761   3.307   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.072   3.504   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.627   2.088   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.447   1.513   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.216  -0.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.075   0.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.580   1.797   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.805   4.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.138   4.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.548   0.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.634   2.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.216   4.356   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.665   4.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.014   2.666   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.417   1.773   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.566  -0.838   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       8.401   5.943   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.710   6.066   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.622   0.460   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.902   5.175   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       5.232  -1.069   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2    3    9                                                       
CONECT    3    2   10                                                       
CONECT    4    5   11                                                       
CONECT    5    4   17                                                       
CONECT    6    7   16                                                       
CONECT    7    6   18                                                       
CONECT    8    9   12                                                       
CONECT    9    2    8   13                                                  
CONECT   10    3   14   19                                                  
CONECT   11    4   15   20                                                  
CONECT   12    8   17   18   23                                             
CONECT   13    9   14   16                                                  
CONECT   14   10   13   22                                                  
CONECT   15   11   16   22                                                  
CONECT   16    6   13   15   17                                             
CONECT   17    5   12   16   21                                             
CONECT   18    1    7   12                                                  
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   17                                                            
CONECT   22   14   15                                                       
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0061076
HETATM    1  C1  UNL     1       3.908  -0.137   0.200  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.626   0.523   0.378  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.127   0.197   1.667  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.655   0.307   1.846  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.168  -0.203   0.721  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.841   0.944   0.063  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.249   1.776  -0.826  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.008   2.800  -1.351  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.344   2.935  -0.948  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.890   2.049  -0.034  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.208   2.167   0.375  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.145   1.019   0.501  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.317  -0.023   1.396  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.329  -1.038   1.126  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.884  -1.909   0.058  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.563  -2.975   0.667  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.887  -2.482  -0.886  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.071  -1.320  -1.469  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.741  -0.785  -0.322  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.453  -1.851   0.218  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.724   0.274  -0.714  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.162   1.556  -1.194  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.257   0.039  -0.837  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.639   0.355   0.892  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.887  -1.204   0.462  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.497  -0.808   2.028  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.601   0.920   2.397  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.386  -0.299   2.760  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.340   1.355   2.120  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.583   3.495  -2.066  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.980   3.722  -1.332  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.660   1.570   1.023  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.184  -1.565   2.095  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.655  -1.372  -0.549  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.463  -3.116   0.292  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.159  -3.113  -0.313  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.404  -3.043  -1.662  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.766  -0.560  -1.888  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.587  -1.758  -2.245  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.843  -2.362  -0.539  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.350  -0.161  -1.548  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.234   1.671  -2.315  1.00  0.00           H  
HETATM   43  H21 UNL     1       1.741   2.411  -0.788  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   14   19
CONECT    6    7    7   12
CONECT    7    8   22
CONECT    8    9    9   30
CONECT    9   10   31
CONECT   10   11   12   12
CONECT   11   32
CONECT   12   13
CONECT   13   14
CONECT   14   15   33
CONECT   15   16   17   34
CONECT   16   35
CONECT   17   18   36   37
CONECT   18   19   38   39
CONECT   19   20   21
CONECT   20   40
CONECT   21   22   41
CONECT   22   42   43
END

HMDB0061076
     RDKit          3D
beta-oxymorphol
 43 47  0  0  0  0  0  0  0  0999 V2000
    3.9083   -0.1369    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    0.5233    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272    0.1970    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    0.3073    1.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676   -0.2027    0.7211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8413    0.9438    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.7764   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077    2.8002   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    2.9349   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901    2.0492   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.1667    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    1.0193    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165   -0.0230    1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -1.0382    1.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8842   -1.9092    0.0581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5632   -2.9753    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.4820   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.3201   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -0.7854   -0.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4526   -1.8513    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.2735   -0.7138 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1617    1.5564   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.0394   -0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    0.3548    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -1.2036    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -0.8080    2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.9199    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.2994    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.3550    2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5834    3.4945   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    3.7217   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6603    1.5700    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -1.5648    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -1.3723   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -3.1163    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -3.1128   -0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -3.0434   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.5601   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870   -1.7578   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.3619   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -0.1606   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.6710   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    2.4109   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 21  2  1  0
 14  5  1  0
 19  5  1  0
 12  6  1  0
 22  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  1
 15 34  1  6
 16 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 21 41  1  6
 22 42  1  0
 22 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-Oxymorphol	Generator
Β-oxymorphol	Generator

Chemical Formula

C₁₇H₂₁NO₄

Average Molecular Weight

303.3529

Monoisotopic Molecular Weight

303.147058165

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(O)C=C3

InChI Identifier

InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12-,15+,16+,17-/m1/s1

InChI Key

AABLHGPVOULICI-LQPBRMSDSA-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
Tetralin
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Aralkylamine
Piperidine
Cyclic alcohol
Tertiary alcohol
1,2-aminoalcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Ether
Oxacycle
Polyol
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061076)
Liver (HMDB: HMDB0061076)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061076)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061076)

Cellular substructure

Cytoplasm (HMDB: HMDB0061076)

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	20.6 g/L	ALOGPS
logP	0.53	ALOGPS
logP	0.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	10.17	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.16 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	80.46 m³·mol⁻¹	ChemAxon
Polarizability	31.55 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]+	167.688	31661259
DarkChem	[M-H]-	163.238	31661259
DeepCCS	[M-2H]-	214.608	30932474
DeepCCS	[M+Na]+	189.734	30932474
AllCCS	[M+H]+	172.5	32859911
AllCCS	[M+H-H2O]+	169.3	32859911
AllCCS	[M+NH4]+	175.5	32859911
AllCCS	[M+Na]+	176.3	32859911
AllCCS	[M-H]-	176.5	32859911
AllCCS	[M+Na-2H]-	176.0	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-oxymorphol	[H][C@@]12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(O)C=C3	3908.8	Standard polar	33892256
beta-oxymorphol	[H][C@@]12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(O)C=C3	2467.3	Standard non polar	33892256
beta-oxymorphol	[H][C@@]12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(O)C=C3	2645.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-oxymorphol,1TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[Si](C)(C)C)CC[C@@]3(O)[C@H]1C5	2526.8	Semi standard non polar	33892256
beta-oxymorphol,1TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O)CC[C@@]3(O[Si](C)(C)C)[C@H]1C5	2502.8	Semi standard non polar	33892256
beta-oxymorphol,1TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5	2571.4	Semi standard non polar	33892256
beta-oxymorphol,2TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[Si](C)(C)C)CC[C@@]3(O)[C@H]1C5	2566.5	Semi standard non polar	33892256
beta-oxymorphol,2TMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[Si](C)(C)C)CC[C@@]3(O[Si](C)(C)C)[C@H]1C5	2500.3	Semi standard non polar	33892256
beta-oxymorphol,2TMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O)CC[C@@]3(O[Si](C)(C)C)[C@H]1C5	2546.9	Semi standard non polar	33892256
beta-oxymorphol,3TMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C)=C4O[C@H]2[C@H](O[Si](C)(C)C)CC[C@@]3(O[Si](C)(C)C)[C@H]1C5	2588.7	Semi standard non polar	33892256
beta-oxymorphol,1TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(O)[C@H]1C5	2796.2	Semi standard non polar	33892256
beta-oxymorphol,1TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O)CC[C@@]3(O[Si](C)(C)C(C)(C)C)[C@H]1C5	2769.6	Semi standard non polar	33892256
beta-oxymorphol,1TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](O)CC[C@@]3(O)[C@H]1C5	2847.8	Semi standard non polar	33892256
beta-oxymorphol,2TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(O)[C@H]1C5	3055.8	Semi standard non polar	33892256
beta-oxymorphol,2TBDMS,isomer #2	CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(O[Si](C)(C)C(C)(C)C)[C@H]1C5	2986.8	Semi standard non polar	33892256
beta-oxymorphol,2TBDMS,isomer #3	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](O)CC[C@@]3(O[Si](C)(C)C(C)(C)C)[C@H]1C5	3032.2	Semi standard non polar	33892256
beta-oxymorphol,3TBDMS,isomer #1	CN1CC[C@]23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(O[Si](C)(C)C(C)(C)C)[C@H]1C5	3260.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxymorphol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-9050000000-91791d781fee2fb026af	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxymorphol GC-MS (3 TMS) - 70eV, Positive	splash10-0fb9-5400970000-1bb9f0e4f907ba40c68f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxymorphol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxymorphol 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 - beta-oxymorphol 10V, Positive-QTOF	splash10-0f79-0095000000-4b9e1f446128826d82fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 20V, Positive-QTOF	splash10-000i-0091000000-7d2f7c4e063d9ca7faf7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 40V, Positive-QTOF	splash10-014i-4090000000-4572264315035c7e1d50	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 10V, Negative-QTOF	splash10-0udi-0039000000-845f53ad70d1ae229d4b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 20V, Negative-QTOF	splash10-0f89-0097000000-261790a7366c2f188c79	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 40V, Negative-QTOF	splash10-0536-1090000000-c13d5954d57ee1f85e7b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 10V, Negative-QTOF	splash10-0udi-0009000000-91b9062a12cdb329af5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 20V, Negative-QTOF	splash10-0udi-0009000000-91b9062a12cdb329af5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 40V, Negative-QTOF	splash10-0udi-0039000000-50298db25a95d8db8ab7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 10V, Positive-QTOF	splash10-0udi-0009000000-621cd47da6606b54ca4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 20V, Positive-QTOF	splash10-0udi-0049000000-3d95af81bdfde50f1ede	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxymorphol 40V, Positive-QTOF	splash10-0uy1-0092000000-fcffd9705bb4a3402a54	2021-09-22	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21779240

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 beta-oxymorphol (HMDB0061076)

MOL for HMDB0061076 (beta-oxymorphol)

3D MOL for HMDB0061076 (beta-oxymorphol)

3D SDF for HMDB0061076 (beta-oxymorphol)

3D-SDF for HMDB0061076 (beta-oxymorphol)

PDB for HMDB0061076 (beta-oxymorphol)

3D PDB for HMDB0061076 (beta-oxymorphol)

SMILES for HMDB0061076 (beta-oxymorphol)

INCHI for HMDB0061076 (beta-oxymorphol)

Structure for HMDB0061076 (beta-oxymorphol)

3D Structure for HMDB0061076 (beta-oxymorphol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra