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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:59:12 UTC

Update Date

2019-07-23 07:15:05 UTC

HMDB ID

HMDB0060784

Secondary Accession Numbers

HMDB60784

Metabolite Identification

Common Name

6-beta-Naltrexol

Description

6-beta-Naltrexol is a metabolite of naltrexone. Naltrexone is an opioid receptor antagonist used primarily in the management of alcohol dependence and opioid dependence. It is marketed in generic form as its hydrochloride salt, naltrexone hydrochloride, and marketed under the trade names Revia and Depade. In some countries including the United States, a once-monthly extended-release injectable formulation is marketed under the trade name Vivitrol. (Wikipedia)

Structure

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

  Mrv0541 07041311592D          

 25 30  0  0  0  0            999 V2000
    0.6370   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    3.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END

HMDB0060784
     RDKit          3D
6-beta-Naltrexol
 50 55  0  0  0  0  0  0  0  0999 V2000
   -5.0168    2.1058   -0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    2.1658   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.3835   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    3.3860    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    2.1952    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.0892    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.9516   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.4202   -0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.0656    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.4458    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -3.2766    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -2.8117    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.7807    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -0.3726    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.0541    2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.6597    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.0240    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.0298   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.8289   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.1066   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -1.1054   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -1.1780   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.1378   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -0.5973   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -0.2286    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    2.9817   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    4.3036   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    4.3001    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -0.8996    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -2.6843   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -2.8747    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -3.4543    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -3.5542    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -2.0437    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.7975    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -0.7398    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.6787    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    2.5848   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.6959    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    1.2176    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    1.7540   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.8216   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -1.2678   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -1.5479    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.8792   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -1.3265   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    1.2313   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.2678   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.2925   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -1.6665   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
  7  2  1  0
 25  9  1  0
 17  5  1  0
 22 20  1  0
 25  6  1  0
 25 14  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

  Mrv0541 07041311592D          

 25 30  0  0  0  0            999 V2000
    0.6370   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -2.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3419    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    2.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -0.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160    3.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060784

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2

> <INCHI_KEY>
JLVNEHKORQFVQJ-UHFFFAOYSA-N

> <FORMULA>
C20H25NO4

> <MOLECULAR_WEIGHT>
343.4168

> <EXACT_MASS>
343.178358293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.721220024410805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(cyclopropylmethyl)-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>
1.50

> <JCHEM_LOGP>
0.8429297683981005

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.493941326270505

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.297444174299372

> <JCHEM_PKA_STRONGEST_BASIC>
9.466150006795335

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
92.39889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(cyclopropylmethyl)-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

$$$$

HMDB0060784
     RDKit          3D
6-beta-Naltrexol
 50 55  0  0  0  0  0  0  0  0999 V2000
   -5.0168    2.1058   -0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    2.1658   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.3835   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    3.3860    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    2.1952    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.0892    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.9516   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.4202   -0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.0656    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.4458    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -3.2766    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -2.8117    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.7807    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -0.3726    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.0541    2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.6597    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.0240    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.0298   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.8289   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.1066   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -1.1054   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -1.1780   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.1378   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -0.5973   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -0.2286    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    2.9817   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    4.3036   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    4.3001    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -0.8996    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -2.6843   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -2.8747    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -3.4543    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -3.5542    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -2.0437    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.7975    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -0.7398    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.6787    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    2.5848   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.6959    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    1.2176    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    1.7540   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.8216   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -1.2678   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -1.5479    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.8792   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -1.3265   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    1.2313   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.2678   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.2925   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -1.6665   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
  7  2  1  0
 25  9  1  0
 17  5  1  0
 22 20  1  0
 25  6  1  0
 25 14  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       1.189  -3.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.196  -4.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.133   1.920   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.792   3.318   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.076   3.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.633   2.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.456   1.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.224  -0.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.096   0.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.867  -2.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.702  -3.360   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.603   1.803   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.832   4.545   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.145   4.608   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.564   0.306   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.654   2.965   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.238   4.371   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.678   4.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.028   2.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.429   1.779   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.578  -0.841   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       8.430   5.964   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.716   6.087   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.631   0.462   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.919   5.193   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1   11                                                       
CONECT    3    4   12                                                       
CONECT    4    3   13                                                       
CONECT    5    6   14                                                       
CONECT    6    5   20                                                       
CONECT    7    8   19                                                       
CONECT    8    7   21                                                       
CONECT    9   12   15                                                       
CONECT   10   11   21                                                       
CONECT   11    1    2   10                                                  
CONECT   12    3    9   16                                                  
CONECT   13    4   17   22                                                  
CONECT   14    5   18   23                                                  
CONECT   15    9   20   21                                                  
CONECT   16   12   17   19                                                  
CONECT   17   13   16   25                                                  
CONECT   18   14   19   25                                                  
CONECT   19    7   16   18   20                                             
CONECT   20    6   15   19   24                                             
CONECT   21    8   10   15                                                  
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   20                                                            
CONECT   25   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   60    0
END

COMPND    HMDB0060784
HETATM    1  O1  UNL     1      -5.017   2.106  -0.685  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.672   2.166  -0.357  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.031   3.384  -0.085  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.666   3.386   0.245  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.974   2.195   0.296  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.676   1.089   0.019  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.987   0.952  -0.308  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.254  -0.420  -0.498  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.302  -1.066   0.352  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.954  -2.446   0.090  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.007  -3.277   0.548  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.687  -2.812   0.780  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.278  -1.781   1.162  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.169  -0.373   1.247  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.949  -0.054   2.342  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.902   0.660   0.965  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.450   2.024   0.678  1.00  0.00           C  
HETATM   18  N1  UNL     1       1.712   0.030  -0.101  1.00  0.00           N  
HETATM   19  C14 UNL     1       2.884   0.829  -0.344  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.963   0.107  -1.076  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.612  -1.105  -0.459  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.806  -1.178  -1.752  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.907   0.138  -1.336  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.383  -0.597  -1.205  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.086  -0.229   0.023  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.516   2.982  -0.722  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.565   4.304  -0.125  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.139   4.300   0.462  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.637  -0.900   1.384  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.910  -2.684  -1.015  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.837  -2.875   0.174  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.954  -3.454   1.672  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.161  -3.554   0.105  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.713  -2.044   2.173  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.190  -1.798   0.490  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.038  -0.740   3.025  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.575   0.679   1.858  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.024   2.585  -0.103  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.563   2.696   1.589  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.314   1.218   0.614  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.627   1.754  -0.936  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.719   0.822  -1.531  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.711  -1.268  -0.593  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.187  -1.548   0.447  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.980  -1.879  -1.681  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.400  -1.327  -2.700  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.771   1.231  -1.583  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.494  -0.268  -2.154  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.028  -0.292  -2.081  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.182  -1.667  -1.356  1.00  0.00           H  
CONECT    1    2   26
CONECT    2    3    3    7
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   17
CONECT    6    7    7   25
CONECT    7    8
CONECT    8    9
CONECT    9   10   25   29
CONECT   10   11   12   30
CONECT   11   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   16   25
CONECT   15   36
CONECT   16   17   18   37
CONECT   17   38   39
CONECT   18   19   23
CONECT   19   20   40   41
CONECT   20   21   22   42
CONECT   21   22   43   44
CONECT   22   45   46
CONECT   23   24   47   48
CONECT   24   25   49   50
END

HMDB0060784
     RDKit          3D
6-beta-Naltrexol
 50 55  0  0  0  0  0  0  0  0999 V2000
   -5.0168    2.1058   -0.6855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    2.1658   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.3835   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    3.3860    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    2.1952    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    1.0892    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.9516   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.4202   -0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3018   -1.0656    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.4458    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -3.2766    0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -2.8117    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.7807    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694   -0.3726    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -0.0541    2.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.6597    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4497    2.0240    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.0298   -0.1011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.8289   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.1066   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -1.1054   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -1.1780   -1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.1378   -1.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -0.5973   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -0.2286    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    2.9817   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    4.3036   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    4.3001    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368   -0.8996    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095   -2.6843   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -2.8747    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -3.4543    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -3.5542    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -2.0437    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.7975    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -0.7398    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    0.6787    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    2.5848   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    2.6959    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141    1.2176    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265    1.7540   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    0.8216   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -1.2678   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -1.5479    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -1.8792   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -1.3265   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    1.2313   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.2678   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.2925   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -1.6665   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
  7  2  1  0
 25  9  1  0
 17  5  1  0
 22 20  1  0
 25  6  1  0
 25 14  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-b-Naltrexol	Generator
6-Β-naltrexol	Generator

Chemical Formula

C₂₀H₂₅NO₄

Average Molecular Weight

343.4168

Monoisotopic Molecular Weight

343.178358293

IUPAC Name

4-(cyclopropylmethyl)-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

4-(cyclopropylmethyl)-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

OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4

InChI Identifier

InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2

InChI Key

JLVNEHKORQFVQJ-UHFFFAOYSA-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060784)

Organ

Kidney (HMDB: HMDB0060784)
Liver (HMDB: HMDB0060784)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060784)

Cellular substructure

Cytoplasm (HMDB: HMDB0060784)

Source

Endogenous

Endogenous (HMDB: HMDB0060784)

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	3.48 g/L	ALOGPS
logP	1.5	ALOGPS
logP	0.84	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	9.47	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	2	ChemAxon
Refractivity	92.4 m³·mol⁻¹	ChemAxon
Polarizability	36.72 Å³	ChemAxon
Number of Rings	6	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]+	180.535	31661259
DarkChem	[M-H]-	174.767	31661259
DeepCCS	[M-2H]-	216.551	30932474
DeepCCS	[M+Na]+	191.828	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.5	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.4	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	184.5	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-beta-Naltrexol	OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4	3955.3	Standard polar	33892256
6-beta-Naltrexol	OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4	2959.0	Standard non polar	33892256
6-beta-Naltrexol	OC1CCC2(O)C3CC4=C5C(OC1C25CCN3CC1CC1)=C(O)C=C4	2947.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-beta-Naltrexol,1TMS,isomer #1	C[Si](C)(C)OC1CCC2(O)C3CC4=CC=C(O)C5=C4C2(CCN3CC2CC2)C1O5	2884.5	Semi standard non polar	33892256
6-beta-Naltrexol,1TMS,isomer #2	C[Si](C)(C)OC12CCC(O)C3OC4=C(O)C=CC5=C4C31CCN(CC1CC1)C2C5	2852.1	Semi standard non polar	33892256
6-beta-Naltrexol,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C(O)CCC35O	2930.2	Semi standard non polar	33892256
6-beta-Naltrexol,2TMS,isomer #1	C[Si](C)(C)OC1CCC2(O[Si](C)(C)C)C3CC4=CC=C(O)C5=C4C2(CCN3CC2CC2)C1O5	2784.6	Semi standard non polar	33892256
6-beta-Naltrexol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C(O[Si](C)(C)C)CCC35O	2872.3	Semi standard non polar	33892256
6-beta-Naltrexol,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C(O)CCC35O[Si](C)(C)C	2837.6	Semi standard non polar	33892256
6-beta-Naltrexol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C(O[Si](C)(C)C)CCC35O[Si](C)(C)C	2817.8	Semi standard non polar	33892256
6-beta-Naltrexol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC2(O)C3CC4=CC=C(O)C5=C4C2(CCN3CC2CC2)C1O5	3096.9	Semi standard non polar	33892256
6-beta-Naltrexol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CCC(O)C3OC4=C(O)C=CC5=C4C31CCN(CC1CC1)C2C5	3081.4	Semi standard non polar	33892256
6-beta-Naltrexol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C(O)CCC35O	3163.7	Semi standard non polar	33892256
6-beta-Naltrexol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC2(O[Si](C)(C)C(C)(C)C)C3CC4=CC=C(O)C5=C4C2(CCN3CC2CC2)C1O5	3218.1	Semi standard non polar	33892256
6-beta-Naltrexol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C(O[Si](C)(C)C(C)(C)C)CCC35O	3317.0	Semi standard non polar	33892256
6-beta-Naltrexol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C(O)CCC35O[Si](C)(C)C(C)(C)C	3299.2	Semi standard non polar	33892256
6-beta-Naltrexol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C(O[Si](C)(C)C(C)(C)C)CCC35O[Si](C)(C)C(C)(C)C	3475.9	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 - 6-beta-Naltrexol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9034000000-67b65afd99e88b039f18	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (3 TMS) - 70eV, Positive	splash10-00mo-9200560000-12f6230fe57f10e51e40	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS ("6-beta-Naltrexol,2TMS,#3" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Naltrexol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	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 - 6-beta-Naltrexol 10V, Positive-QTOF	splash10-056u-2009000000-69aabc4b29b39d398ff3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 20V, Positive-QTOF	splash10-0a4i-9007000000-173c8eb52ff812c41268	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 40V, Positive-QTOF	splash10-0a4i-9000000000-902bfc2b8f4d8bdff0a6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 10V, Negative-QTOF	splash10-0006-0009000000-3c5fe152f2212e873628	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 20V, Negative-QTOF	splash10-00dl-0039000000-df1d89bc5789f2f65939	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 40V, Negative-QTOF	splash10-0076-3090000000-66e43d77c62c4ce77336	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 10V, Positive-QTOF	splash10-0006-0009000000-d805c0618b333d81d510	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 20V, Positive-QTOF	splash10-0006-0009000000-bb3083304619be806a11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 40V, Positive-QTOF	splash10-000l-1089000000-52cd750832b00f5a67c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 10V, Negative-QTOF	splash10-0006-0009000000-5a516184c230fa2e7a58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 20V, Negative-QTOF	splash10-0006-0009000000-5a516184c230fa2e7a58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Naltrexol 40V, Negative-QTOF	splash10-000x-0096000000-f74306c9c1043fa74315	2021-10-12	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

548113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

631219

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 6-beta-Naltrexol (HMDB0060784)

MOL for HMDB0060784 (6-beta-Naltrexol)

3D MOL for HMDB0060784 (6-beta-Naltrexol)

3D SDF for HMDB0060784 (6-beta-Naltrexol)

3D-SDF for HMDB0060784 (6-beta-Naltrexol)

PDB for HMDB0060784 (6-beta-Naltrexol)

3D PDB for HMDB0060784 (6-beta-Naltrexol)

SMILES for HMDB0060784 (6-beta-Naltrexol)

INCHI for HMDB0060784 (6-beta-Naltrexol)

Structure for HMDB0060784 (6-beta-Naltrexol)

3D Structure for HMDB0060784 (6-beta-Naltrexol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra