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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:16:49 UTC

Update Date

2021-09-14 15:19:56 UTC

HMDB ID

HMDB0061075

Secondary Accession Numbers

HMDB61075

Metabolite Identification

Common Name

beta-noroxycodol

Description

beta-noroxycodol 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

HMDB0061075
     RDKit          3D
beta-noroxycodol
 43 47  0  0  0  0  0  0  0  0999 V2000
    5.1204    1.0085   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.2750    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.3511    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.8075   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.7172   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.4510   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.3118    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.6189    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    1.6163    1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.5563    0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7723    2.4330   -0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1435    3.7074    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    1.9768   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.5231   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -0.2768   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0216    0.0346    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -1.7582   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.3533   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -2.3811    0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -1.6655    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.6973    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.1023    0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1429    1.0723   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -0.0305    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    1.7653    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -1.0091   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -2.6341   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.8760    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    2.6156   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    3.7740    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    2.0750   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    2.5804   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.5061   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.2542   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.8001    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -2.0141   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -2.7076   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -3.2640   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -2.6343    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -2.4272    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.1958    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.2165    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.0305    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
  8  3  1  0
 22 10  1  0
 18  6  1  0
 22  7  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  1
 11 29  1  6
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
M  END


  Mrv0541 07091309162D          

 23 27  0  0  0  0            999 V2000
    5.3357    3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.4469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2218    2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    2.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2230    1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8960    0.9476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0133   -0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    3.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    3.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  1  1  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 10 19  1  1  0  0  0
 17 20  1  1  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 15 22  1  6  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061075

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12?,15+,16+,17-/m1/s1

> <INCHI_KEY>
KFWOOLJUSYSBAD-SGPGVZRMSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.498919408791544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.24047896733333343

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.262141096933856

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48320190065101

> <JCHEM_PKA_STRONGEST_BASIC>
9.591349862649366

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
79.64450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061075
     RDKit          3D
beta-noroxycodol
 43 47  0  0  0  0  0  0  0  0999 V2000
    5.1204    1.0085   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.2750    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.3511    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.8075   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.7172   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.4510   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.3118    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.6189    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    1.6163    1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.5563    0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7723    2.4330   -0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1435    3.7074    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    1.9768   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.5231   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -0.2768   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0216    0.0346    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -1.7582   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.3533   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -2.3811    0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -1.6655    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.6973    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.1023    0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1429    1.0723   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -0.0305    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    1.7653    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -1.0091   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -2.6341   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.8760    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    2.6156   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    3.7740    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    2.0750   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    2.5804   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.5061   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.2542   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.8001    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -2.0141   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -2.7076   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -3.2640   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -2.6343    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -2.4272    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.1958    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.2165    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.0305    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
  8  3  1  0
 22 10  1  0
 18  6  1  0
 22  7  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  1
 11 29  1  6
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 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       9.960   6.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.284   1.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.852   3.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.246   3.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.772   2.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.577   1.506   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.399  -0.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.186   0.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.755   1.726   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.289   4.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.881   4.532   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.686   0.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.781   2.909   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.318   4.333   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.796   4.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.150   2.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.539   1.769   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.758  -0.805   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       1.850   6.028   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.767   0.453   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.450   5.948   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.011   5.156   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       5.344  -1.039   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2    3    9                                                       
CONECT    3    2   11                                                       
CONECT    4    5   10                                                       
CONECT    5    4   17                                                       
CONECT    6    7   16                                                       
CONECT    7    6   18                                                       
CONECT    8    9   12                                                       
CONECT    9    2    8   13                                                  
CONECT   10    4   15   19                                                  
CONECT   11    3   14   21                                                  
CONECT   12    8   17   18   23                                             
CONECT   13    9   14   16                                                  
CONECT   14   11   13   22                                                  
CONECT   15   10   16   22                                                  
CONECT   16    6   13   15   17                                             
CONECT   17    5   12   16   20                                             
CONECT   18    7   12                                                       
CONECT   19   10                                                            
CONECT   20   17                                                            
CONECT   21    1   11                                                       
CONECT   22   14   15                                                       
CONECT   23   12                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0061075
HETATM    1  C1  UNL     1       5.120   1.008  -0.028  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.794   1.275   0.397  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.813   0.351   0.072  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.096  -0.807  -0.647  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.084  -1.717  -0.957  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.799  -1.451  -0.541  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.575  -0.312   0.155  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.518   0.619   0.491  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.863   1.616   1.194  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.546   1.556   0.889  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.772   2.433  -0.285  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.144   3.707   0.185  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.796   1.977  -1.254  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.488   0.523  -1.640  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.734  -0.277  -0.406  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.022   0.035   0.050  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.666  -1.758  -0.588  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.336  -2.353  -0.826  1.00  0.00           C  
HETATM   19  N1  UNL     1      -2.269  -2.381   0.561  1.00  0.00           N  
HETATM   20  C15 UNL     1      -2.163  -1.666   1.774  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.047  -0.697   1.887  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.759   0.102   0.668  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.143   1.072  -1.136  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.377  -0.030   0.297  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.775   1.765   0.428  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.115  -1.009  -0.971  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.307  -2.634  -1.526  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.059   1.876   1.819  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.182   2.616  -0.861  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.017   3.774   1.164  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.844   2.075  -0.906  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.712   2.580  -2.180  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.437   0.506  -1.976  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.202   0.254  -2.438  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.973   0.800   0.682  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.324  -2.014  -1.466  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.189  -2.708  -1.887  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.186  -3.264  -0.206  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.272  -2.634   0.394  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.017  -2.427   2.599  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.158  -1.196   2.032  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.122  -1.216   2.276  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.306   0.030   2.710  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   18
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10
CONECT   10   11   22   28
CONECT   11   12   13   29
CONECT   12   30
CONECT   13   14   31   32
CONECT   14   15   33   34
CONECT   15   16   17   22
CONECT   16   35
CONECT   17   18   19   36
CONECT   18   37   38
CONECT   19   20   39
CONECT   20   21   40   41
CONECT   21   22   42   43
END

HMDB0061075
     RDKit          3D
beta-noroxycodol
 43 47  0  0  0  0  0  0  0  0999 V2000
    5.1204    1.0085   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.2750    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.3511    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -0.8075   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.7172   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.4510   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.3118    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.6189    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629    1.6163    1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    1.5563    0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7723    2.4330   -0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1435    3.7074    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    1.9768   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.5231   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -0.2768   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0216    0.0346    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -1.7582   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.3533   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694   -2.3811    0.5609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -1.6655    1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.6973    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.1023    0.6677 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1429    1.0723   -1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775   -0.0305    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    1.7653    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -1.0091   -0.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -2.6341   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    1.8760    1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    2.6156   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    3.7740    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    2.0750   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    2.5804   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.5061   -1.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.2542   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735    0.8001    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -2.0141   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -2.7076   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -3.2640   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723   -2.6343    0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -2.4272    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -1.1958    2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.2165    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.0305    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
  8  3  1  0
 22 10  1  0
 18  6  1  0
 22  7  1  0
 22 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
 10 28  1  1
 11 29  1  6
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-Noroxycodol	Generator
Β-noroxycodol	Generator

Chemical Formula

C₁₇H₂₁NO₄

Average Molecular Weight

303.3529

Monoisotopic Molecular Weight

303.147058165

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3

InChI Identifier

InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12?,15+,16+,17-/m1/s1

InChI Key

KFWOOLJUSYSBAD-SGPGVZRMSA-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
Anisole
Alkyl aryl ether
Aralkylamine
Piperidine
Cyclic alcohol
Tertiary alcohol
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Oxacycle
Ether
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
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: HMDB0061075)

Organ

Kidney (HMDB: HMDB0061075)
Liver (HMDB: HMDB0061075)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061075)

Cellular substructure

Cytoplasm (HMDB: HMDB0061075)

Source

Endogenous

Endogenous (HMDB: HMDB0061075)

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	12.3 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.24	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	70.95 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	79.64 m³·mol⁻¹	ChemAxon
Polarizability	31.5 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]+	170.271	31661259
DarkChem	[M-H]-	170.755	31661259
DeepCCS	[M-2H]-	216.724	30932474
DeepCCS	[M+Na]+	191.629	30932474
AllCCS	[M+H]+	172.3	32859911
AllCCS	[M+H-H2O]+	169.2	32859911
AllCCS	[M+NH4]+	175.3	32859911
AllCCS	[M+Na]+	176.2	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	175.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.18 minutes	32390414
Predicted by Siyang on May 30, 2022	9.5938 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.94 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	937.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	71.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	274.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	282.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	701.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	660.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	217.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	731.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	600.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	144.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-noroxycodol	[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3	3862.1	Standard polar	33892256
beta-noroxycodol	[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3	2469.0	Standard non polar	33892256
beta-noroxycodol	[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2)=C(OC)C=C3	2692.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-noroxycodol,1TMS,isomer #1	COC1=CC=C2CC3NCC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C)CC[C@@]35O	2584.5	Semi standard non polar	33892256
beta-noroxycodol,1TMS,isomer #2	COC1=CC=C2CC3NCC[C@]45C2=C1O[C@H]4[C@H](O)CC[C@@]35O[Si](C)(C)C	2603.3	Semi standard non polar	33892256
beta-noroxycodol,1TMS,isomer #3	COC1=CC=C2CC3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O)CC[C@@]35O	2616.6	Semi standard non polar	33892256
beta-noroxycodol,2TMS,isomer #1	COC1=CC=C2CC3NCC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C)CC[C@@]35O[Si](C)(C)C	2585.8	Semi standard non polar	33892256
beta-noroxycodol,2TMS,isomer #2	COC1=CC=C2CC3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C)CC[C@@]35O	2595.9	Semi standard non polar	33892256
beta-noroxycodol,2TMS,isomer #3	COC1=CC=C2CC3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O)CC[C@@]35O[Si](C)(C)C	2584.9	Semi standard non polar	33892256
beta-noroxycodol,3TMS,isomer #1	COC1=CC=C2CC3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C)CC[C@@]35O[Si](C)(C)C	2587.3	Semi standard non polar	33892256
beta-noroxycodol,3TMS,isomer #1	COC1=CC=C2CC3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C)CC[C@@]35O[Si](C)(C)C	2763.8	Standard non polar	33892256
beta-noroxycodol,3TMS,isomer #1	COC1=CC=C2CC3N([Si](C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C)CC[C@@]35O[Si](C)(C)C	3096.3	Standard polar	33892256
beta-noroxycodol,1TBDMS,isomer #1	COC1=CC=C2CC3NCC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]35O	2839.9	Semi standard non polar	33892256
beta-noroxycodol,1TBDMS,isomer #2	COC1=CC=C2CC3NCC[C@]45C2=C1O[C@H]4[C@H](O)CC[C@@]35O[Si](C)(C)C(C)(C)C	2859.9	Semi standard non polar	33892256
beta-noroxycodol,1TBDMS,isomer #3	COC1=CC=C2CC3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O)CC[C@@]35O	2845.6	Semi standard non polar	33892256
beta-noroxycodol,2TBDMS,isomer #1	COC1=CC=C2CC3NCC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]35O[Si](C)(C)C(C)(C)C	3041.4	Semi standard non polar	33892256
beta-noroxycodol,2TBDMS,isomer #2	COC1=CC=C2CC3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]35O	3079.9	Semi standard non polar	33892256
beta-noroxycodol,2TBDMS,isomer #3	COC1=CC=C2CC3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O)CC[C@@]35O[Si](C)(C)C(C)(C)C	3071.7	Semi standard non polar	33892256
beta-noroxycodol,3TBDMS,isomer #1	COC1=CC=C2CC3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]35O[Si](C)(C)C(C)(C)C	3304.7	Semi standard non polar	33892256
beta-noroxycodol,3TBDMS,isomer #1	COC1=CC=C2CC3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]35O[Si](C)(C)C(C)(C)C	3431.0	Standard non polar	33892256
beta-noroxycodol,3TBDMS,isomer #1	COC1=CC=C2CC3N([Si](C)(C)C(C)(C)C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]35O[Si](C)(C)C(C)(C)C	3404.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - beta-noroxycodol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-9070000000-01a2dbf4ac8e3009a53b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-noroxycodol GC-MS (2 TMS) - 70eV, Positive	splash10-00c0-9304500000-2753f18dac98d2329681	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-noroxycodol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-noroxycodol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-noroxycodol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-noroxycodol GC-MS ("beta-noroxycodol,2TMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	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-noroxycodol 10V, Positive-QTOF	splash10-0f79-0095000000-8ff9fbee17face2432e9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 20V, Positive-QTOF	splash10-000i-0091000000-298e687f26d7b926cc1d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 40V, Positive-QTOF	splash10-01bc-1090000000-4d44fad1bb0337fcfdc9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 10V, Negative-QTOF	splash10-0udi-0039000000-ba7f5a0128267e77b57f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 20V, Negative-QTOF	splash10-0ue9-0096000000-5e07ec490ccec2b15d49	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 40V, Negative-QTOF	splash10-057u-0090000000-5deb8baeee8081bf6de1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 10V, Positive-QTOF	splash10-0udi-0009000000-621cd47da6606b54ca4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 20V, Positive-QTOF	splash10-0udi-0029000000-fea2debcfe35ecdbc75b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 40V, Positive-QTOF	splash10-0frb-0091000000-b610fa67caf89e33db4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 10V, Negative-QTOF	splash10-0udi-0009000000-91b9062a12cdb329af5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 20V, Negative-QTOF	splash10-0udi-0009000000-91b9062a12cdb329af5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-noroxycodol 40V, Negative-QTOF	splash10-0udi-0049000000-4dbc5eb4ca66fb52a8a0	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

35031840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770022

PDB ID

Not Available

ChEBI ID

174902

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-noroxycodol (HMDB0061075)

MOL for HMDB0061075 (beta-noroxycodol)

3D MOL for HMDB0061075 (beta-noroxycodol)

3D SDF for HMDB0061075 (beta-noroxycodol)

3D-SDF for HMDB0061075 (beta-noroxycodol)

PDB for HMDB0061075 (beta-noroxycodol)

3D PDB for HMDB0061075 (beta-noroxycodol)

SMILES for HMDB0061075 (beta-noroxycodol)

INCHI for HMDB0061075 (beta-noroxycodol)

Structure for HMDB0061075 (beta-noroxycodol)

3D Structure for HMDB0061075 (beta-noroxycodol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra