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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:17:00 UTC

Update Date

2021-09-14 15:19:56 UTC

HMDB ID

HMDB0061078

Secondary Accession Numbers

HMDB61078

Metabolite Identification

Common Name

beta-oxycodol

Description

true

Structure

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

HMDB0061078
     RDKit          3D
beta-oxycodol
 46 50  0  0  0  0  0  0  0  0999 V2000
    5.2991   -0.7887   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.1416    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -0.5074   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -1.4744   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -1.8087   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.1678   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.2375   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.1366    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    1.1230    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    1.7359    1.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6140    2.7103    0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0527    3.9153    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    2.2771   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    1.7503   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.7983   -0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6252    1.3605    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.5412   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -1.4368   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.1582    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -2.4522    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.8827    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.2603    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    0.5526    0.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4390   -0.5478   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -1.8940   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -0.5153    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.9377   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -2.5546   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.2059    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    2.9967   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    4.3208    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    1.5618   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    3.1998   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.2448   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    2.6416   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    1.1329   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.3179   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -2.4925   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -1.4919   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -3.2833    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -2.6578   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -2.4464    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.2373    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.8413    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    0.4371    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.0261    2.0945 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
 19 21  1  0
 21 22  1  0
 23 22  1  1
  8  3  1  0
 23 10  1  0
 18  6  1  0
 23  7  1  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  1
 11 30  1  6
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END


  Mrv0541 07091309162D          

 24 28  0  0  0  0            999 V2000
    2.1926   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4424    1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6681    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    2.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2263    2.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    2.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2253    1.4239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8980    0.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0154   -0.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    3.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   -0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  1  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 11 20  1  1  0  0  0
 18 21  1  1  0  0  0
 22  2  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 16 23  1  6  0  0  0
 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061078

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13?,16+,17+,18-/m1/s1

> <INCHI_KEY>
LHTAJTFGGUDLRH-MUUSZHPUSA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.3795

> <EXACT_MASS>
317.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.661752697300564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.623526904666666

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.260510492758257

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.477325283296505

> <JCHEM_PKA_STRONGEST_BASIC>
8.921101332222891

> <JCHEM_POLAR_SURFACE_AREA>
62.16000000000001

> <JCHEM_REFRACTIVITY>
84.9392

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13R,14R,17S)-10-methoxy-4-methyl-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

$$$$

HMDB0061078
     RDKit          3D
beta-oxycodol
 46 50  0  0  0  0  0  0  0  0999 V2000
    5.2991   -0.7887   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.1416    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -0.5074   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -1.4744   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -1.8087   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.1678   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.2375   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.1366    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    1.1230    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    1.7359    1.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6140    2.7103    0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0527    3.9153    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    2.2771   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    1.7503   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.7983   -0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6252    1.3605    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.5412   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -1.4368   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.1582    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -2.4522    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.8827    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.2603    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    0.5526    0.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4390   -0.5478   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -1.8940   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -0.5153    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.9377   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -2.5546   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.2059    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    2.9967   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    4.3208    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    1.5618   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    3.1998   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.2448   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    2.6416   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    1.1329   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.3179   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -2.4925   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -1.4919   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -3.2833    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -2.6578   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -2.4464    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.2373    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.8413    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    0.4371    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.0261    2.0945 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
 19 21  1  0
 21 22  1  0
 23 22  1  1
  8  3  1  0
 23 10  1  0
 18  6  1  0
 23  7  1  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  1
 11 30  1  6
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  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       4.093  -2.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.970   6.169   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.293   1.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.861   3.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.247   3.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.774   2.069   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.580   1.508   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.402  -0.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.193   0.343   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.762   1.728   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.291   4.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.889   4.537   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.691   0.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.787   2.912   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.324   4.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.800   4.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.154   2.658   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.543   1.771   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.762  -0.806   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       1.852   6.035   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.769   0.454   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.459   5.954   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.017   5.162   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       5.350  -1.040   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   22                                                            
CONECT    3    4   10                                                       
CONECT    4    3   12                                                       
CONECT    5    6   11                                                       
CONECT    6    5   18                                                       
CONECT    7    8   17                                                       
CONECT    8    7   19                                                       
CONECT    9   10   13                                                       
CONECT   10    3    9   14                                                  
CONECT   11    5   16   20                                                  
CONECT   12    4   15   22                                                  
CONECT   13    9   18   19   24                                             
CONECT   14   10   15   17                                                  
CONECT   15   12   14   23                                                  
CONECT   16   11   17   23                                                  
CONECT   17    7   14   16   18                                             
CONECT   18    6   13   17   21                                             
CONECT   19    1    8   13                                                  
CONECT   20   11                                                            
CONECT   21   18                                                            
CONECT   22    2   12                                                       
CONECT   23   15   16                                                       
CONECT   24   13                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

COMPND    HMDB0061078
HETATM    1  C1  UNL     1       5.299  -0.789  -0.080  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.155  -0.142   0.452  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.911  -0.507  -0.045  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.752  -1.474  -1.033  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.474  -1.809  -1.502  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.377  -1.168  -0.971  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.591  -0.237  -0.013  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.798   0.137   0.487  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.586   1.123   1.457  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.326   1.736   1.113  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.614   2.710   0.029  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.053   3.915   0.353  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.192   2.277  -1.338  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.201   1.750  -1.408  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.540   0.798  -0.319  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.625   1.360   0.398  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.022  -0.541  -0.803  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.010  -1.437  -1.387  1.00  0.00           C  
HETATM   19  N1  UNL     1      -2.729  -1.158   0.270  1.00  0.00           N  
HETATM   20  C15 UNL     1      -3.251  -2.452   0.002  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.319  -0.883   1.574  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.004  -0.260   1.803  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.456   0.553   0.675  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.439  -0.548  -1.161  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.212  -1.894  -0.027  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.214  -0.515   0.498  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.634  -1.938  -1.408  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.342  -2.555  -2.265  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.138   2.206   2.003  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.694   2.997  -0.035  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.500   4.321   1.079  1.00  0.00           H  
HETATM   32  H9  UNL     1       0.877   1.562  -1.812  1.00  0.00           H  
HETATM   33  H10 UNL     1       0.226   3.200  -1.991  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.329   1.245  -2.390  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.892   2.642  -1.453  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.488   1.133  -0.060  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.787  -0.318  -1.606  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.238  -2.493  -1.061  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.016  -1.492  -2.507  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.739  -3.283   0.520  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.271  -2.658  -1.089  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.337  -2.446   0.312  1.00  0.00           H  
HETATM   43  H20 UNL     1      -3.106  -0.237   2.067  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.362  -1.841   2.173  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.049   0.437   2.694  1.00  0.00           H  
HETATM   46  H23 UNL     1      -0.254  -1.026   2.094  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   27
CONECT    5    6    6   28
CONECT    6    7   18
CONECT    7    8    8   23
CONECT    8    9
CONECT    9   10
CONECT   10   11   23   29
CONECT   11   12   13   30
CONECT   12   31
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   17   23
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38   39
CONECT   19   20   21
CONECT   20   40   41   42
CONECT   21   22   43   44
CONECT   22   23   45   46
END

HMDB0061078
     RDKit          3D
beta-oxycodol
 46 50  0  0  0  0  0  0  0  0999 V2000
    5.2991   -0.7887   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.1416    0.4520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112   -0.5074   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -1.4744   -1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -1.8087   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.1678   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.2375   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.1366    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    1.1230    1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    1.7359    1.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6140    2.7103    0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0527    3.9153    0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    2.2771   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    1.7503   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.7983   -0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6252    1.3605    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.5412   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -1.4368   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -1.1582    0.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -2.4522    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.8827    1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -0.2603    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    0.5526    0.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4390   -0.5478   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121   -1.8940   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -0.5153    0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -1.9377   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424   -2.5546   -2.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.2059    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    2.9967   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    4.3208    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    1.5618   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    3.1998   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.2448   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917    2.6416   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    1.1329   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -0.3179   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -2.4925   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -1.4919   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392   -3.2833    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -2.6578   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -2.4464    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -0.2373    2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.8413    2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488    0.4371    2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.0261    2.0945 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
 19 21  1  0
 21 22  1  0
 23 22  1  1
  8  3  1  0
 23 10  1  0
 18  6  1  0
 23  7  1  0
 23 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  1
 11 30  1  6
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃NO₄

Average Molecular Weight

317.3795

Monoisotopic Molecular Weight

317.162708229

IUPAC Name

(1S,13R,14R,17S)-10-methoxy-4-methyl-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-4-methyl-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@@]45CCN2C)=C(OC)C=C3

InChI Identifier

InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13?,16+,17+,18-/m1/s1

InChI Key

LHTAJTFGGUDLRH-MUUSZHPUSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Kidney (HMDB: HMDB0061078)
Liver (HMDB: HMDB0061078)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061078)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061078)

Cellular substructure

Cytoplasm (HMDB: HMDB0061078)

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	3.73 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.62	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.94 m³·mol⁻¹	ChemAxon
Polarizability	33.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.128	31661259
DarkChem	[M-H]-	169.964	31661259
DeepCCS	[M-2H]-	218.256	30932474
DeepCCS	[M+Na]+	193.191	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	179.7	32859911
AllCCS	[M+Na]+	180.5	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	180.6	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-oxycodol	[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3	3828.6	Standard polar	33892256
beta-oxycodol	[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3	2464.3	Standard non polar	33892256
beta-oxycodol	[H]C12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(OC)C=C3	2644.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-oxycodol,1TMS,isomer #1	COC1=CC=C2CC3N(C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C)CC[C@@]35O	2541.3	Semi standard non polar	33892256
beta-oxycodol,1TMS,isomer #2	COC1=CC=C2CC3N(C)CC[C@]45C2=C1O[C@H]4[C@H](O)CC[C@@]35O[Si](C)(C)C	2520.3	Semi standard non polar	33892256
beta-oxycodol,2TMS,isomer #1	COC1=CC=C2CC3N(C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C)CC[C@@]35O[Si](C)(C)C	2532.1	Semi standard non polar	33892256
beta-oxycodol,1TBDMS,isomer #1	COC1=CC=C2CC3N(C)CC[C@]45C2=C1O[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]35O	2804.6	Semi standard non polar	33892256
beta-oxycodol,1TBDMS,isomer #2	COC1=CC=C2CC3N(C)CC[C@]45C2=C1O[C@H]4[C@H](O)CC[C@@]35O[Si](C)(C)C(C)(C)C	2780.4	Semi standard non polar	33892256
beta-oxycodol,2TBDMS,isomer #1	COC1=CC=C2CC3N(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	2995.7	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-oxycodol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-9053000000-d776af02f95fedb77ebc	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxycodol GC-MS (2 TMS) - 70eV, Positive	splash10-0092-9304700000-035759e78222150f98be	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxycodol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxycodol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxycodol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxycodol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-oxycodol GC-MS ("beta-oxycodol,1TMS,#2" 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-oxycodol 10V, Positive-QTOF	splash10-0uxr-0019000000-d5ac70e4c11876542f82	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 20V, Positive-QTOF	splash10-0udi-1049000000-bb80511f392bdee5ab74	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 40V, Positive-QTOF	splash10-001i-3091000000-e856c7c6e9d4e60e58eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 10V, Negative-QTOF	splash10-014i-0029000000-e9d3f5e6652033cabfd6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 20V, Negative-QTOF	splash10-014j-0089000000-819cc0d07b674251aa79	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 40V, Negative-QTOF	splash10-0006-1090000000-711121f1dacb8067e0ad	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 10V, Positive-QTOF	splash10-014i-0009000000-ab8d4424adfeb148250f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 20V, Positive-QTOF	splash10-014i-0019000000-ac62b6a7e1fe2ea950ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 40V, Positive-QTOF	splash10-0j4i-0093000000-baed767c66bcdb23e1fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 10V, Negative-QTOF	splash10-014i-0009000000-3fe3b20def364ac29f1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 20V, Negative-QTOF	splash10-014i-0009000000-3fe3b20def364ac29f1a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-oxycodol 40V, Negative-QTOF	splash10-03di-0029000000-b869712e421d8db698f1	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

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for beta-oxycodol (HMDB0061078)

MOL for HMDB0061078 (beta-oxycodol)

3D MOL for HMDB0061078 (beta-oxycodol)

3D SDF for HMDB0061078 (beta-oxycodol)

3D-SDF for HMDB0061078 (beta-oxycodol)

PDB for HMDB0061078 (beta-oxycodol)

3D PDB for HMDB0061078 (beta-oxycodol)

SMILES for HMDB0061078 (beta-oxycodol)

INCHI for HMDB0061078 (beta-oxycodol)

Structure for HMDB0061078 (beta-oxycodol)

3D Structure for HMDB0061078 (beta-oxycodol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra