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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:04:17 UTC

Update Date

2021-09-26 23:10:13 UTC

HMDB ID

HMDB0255434

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Naloxazone

Description

Naloxazone 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. Based on a literature review a significant number of articles have been published on Naloxazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Naloxazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Naloxazone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112117042D          

 25 29  0  0  0  0            999 V2000
   -1.7935    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -2.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -1.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
  8 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END

HMDB0255435
     RDKit          3D
Naloxone-6-hydrazone
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.8862    3.7798   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    2.8001   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    2.5410   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.2353   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    0.1485    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.0595    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.8458    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.5109   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.0146   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.6762   -2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.8239   -2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -3.2870   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -4.4147   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -2.6078   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.7442    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.5590    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.6583    2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -1.1087    2.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -0.2589    3.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.7630    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    1.3021    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.5905    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    0.5535    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    1.0875   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    0.2122   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    4.4086   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    3.9849   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.1782   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    3.2912   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    2.6615    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.5184    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1560   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.8220   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.5379    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -1.3369   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -3.3911   -3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -4.7589   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -1.8046    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    0.0181    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    0.1281    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.9069    3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    1.3540    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.0595    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    2.4004    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.3179   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.0765   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.7613   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.0663   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 16  7  1  0
 22  7  1  0
 14  8  1  0
 25  9  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

  Mrv1652309112117042D          

 25 29  0  0  0  0            999 V2000
   -1.7935    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902    0.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -2.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -2.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    1.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958   -0.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -1.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
  8 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255434

> <DATABASE_NAME>
hmdb

> <SMILES>
NN=C1CCC2(O)C3CC4=C5C(OC1C25CCN3CC=C)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-4,14,17,23-24H,1,5-10,20H2

> <INCHI_KEY>
XQQRNWNMEFUSMN-UHFFFAOYSA-N

> <FORMULA>
C19H23N3O3

> <MOLECULAR_WEIGHT>
341.411

> <EXACT_MASS>
341.173941613

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.75354066438747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydrazinylidene-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.1477107518729504

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.585436277110311

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.128411732611928

> <JCHEM_PKA_STRONGEST_BASIC>
8.603563905899197

> <JCHEM_POLAR_SURFACE_AREA>
91.31

> <JCHEM_REFRACTIVITY>
95.26339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydrazinylidene-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255435
     RDKit          3D
Naloxone-6-hydrazone
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.8862    3.7798   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    2.8001   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    2.5410   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.2353   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    0.1485    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.0595    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.8458    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.5109   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.0146   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.6762   -2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.8239   -2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -3.2870   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -4.4147   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -2.6078   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.7442    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.5590    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.6583    2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -1.1087    2.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -0.2589    3.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.7630    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    1.3021    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.5905    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    0.5535    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    1.0875   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    0.2122   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    4.4086   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    3.9849   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.1782   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    3.2912   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    2.6615    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.5184    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1560   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.8220   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.5379    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -1.3369   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -3.3911   -3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -4.7589   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -1.8046    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    0.0181    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    0.1281    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.9069    3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    1.3540    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.0595    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    2.4004    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.3179   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.0765   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.7613   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.0663   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 16  7  1  0
 22  7  1  0
 14  8  1  0
 25  9  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.348   5.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.287   4.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.723   2.662   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.662   1.546   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.154  -0.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.675  -1.006   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.905  -0.602   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.801  -2.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.795  -2.513   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.237  -3.988   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -0.180  -5.109   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.888  -1.361   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.146   0.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.336   0.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.089   1.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.396   2.501   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.696   1.548   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.377  -0.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.339  -1.189   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.855  -0.679   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.297   0.830   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.211   1.933   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.965  -1.746   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.351  -2.484   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.769   1.116   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14   18                                             
CONECT    8    7    9   24                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7   15   25                                             
CONECT   15   14    4   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19    8                                                       
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0255434
HETATM    1  C1  UNL     1      -4.916  -0.005   0.955  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.307  -0.440  -0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.534   0.505  -0.956  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.163   0.182  -1.088  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.380   1.047  -1.873  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.014   1.370  -1.391  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.670   0.252  -0.642  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.828   0.655   0.755  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.163   0.563   1.655  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.118   0.982   2.938  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.384   1.468   3.230  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.379   1.547   2.274  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.648   2.030   2.550  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.092   1.119   0.966  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.756   1.028  -0.231  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.085   0.061  -1.068  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.569  -1.298  -0.819  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.727  -1.632  -1.290  1.00  0.00           N  
HETATM   19  N3  UNL     1       4.507  -0.752  -2.012  1.00  0.00           N  
HETATM   20  C15 UNL     1       1.848  -2.348  -0.064  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.418  -2.076   0.182  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.167  -0.982  -0.640  1.00  0.00           C  
HETATM   23  O3  UNL     1      -0.375  -1.403  -1.945  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.533  -0.566  -0.079  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.485   0.034   1.270  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.503  -0.637   1.616  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.857   1.036   1.245  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.368  -1.472  -0.410  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.724   1.568  -0.657  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.989   0.443  -1.990  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.938   2.027  -1.962  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.271   0.661  -2.930  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.644   1.646  -2.263  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.046   2.300  -0.769  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.618   0.942   3.717  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.635   1.809   4.244  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.355   2.075   1.828  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.256   0.412  -2.102  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.269  -0.216  -1.553  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.327  -0.626  -3.028  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.015  -3.317  -0.620  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.382  -2.470   0.902  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.158  -3.017  -0.068  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.194  -1.908   1.269  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.489  -1.284  -2.422  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.090  -1.548   0.014  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.192   0.904   1.320  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.804  -0.667   2.067  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   28
CONECT    3    4   29   30
CONECT    4    5   24
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   16   22
CONECT    8    9    9   14
CONECT    9   10   25
CONECT   10   11   11   35
CONECT   11   12   36
CONECT   12   13   14   14
CONECT   13   37
CONECT   14   15
CONECT   15   16
CONECT   16   17   38
CONECT   17   18   18   20
CONECT   18   19
CONECT   19   39   40
CONECT   20   21   41   42
CONECT   21   22   43   44
CONECT   22   23   24
CONECT   23   45
CONECT   24   25   46
CONECT   25   47   48
END

HMDB0255435
     RDKit          3D
Naloxone-6-hydrazone
 48 52  0  0  0  0  0  0  0  0999 V2000
    3.8862    3.7798   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    2.8001   -0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    2.5410   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.2353   -0.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    0.1485    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.0595    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -0.8458    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.5109   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -1.0146   -1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -1.6762   -2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.8239   -2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -3.2870   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -4.4147   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -2.6078   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.7442    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6087   -1.5590    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.6583    2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -1.1087    2.4997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659   -0.2589    3.0465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.7630    2.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    1.3021    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    0.5905    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    0.5535    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    1.0875   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    0.2122   -2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    4.4086   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    3.9849   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950    2.1782   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    3.2912   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    2.6615    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.5184    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.1560   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -1.8220   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.5379    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -1.3369   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -3.3911   -3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7467   -4.7589   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -1.8046    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464    0.0181    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    0.1281    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.9069    3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    1.3540    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105    1.0595    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736    2.4004    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -0.3179   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.0765   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    0.7613   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.0663   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  4  1  0
 16  7  1  0
 22  7  1  0
 14  8  1  0
 25  9  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 16 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Naloxone-6-hydrazone	HMDB

Chemical Formula

C₁₉H₂₃N₃O₃

Average Molecular Weight

341.411

Monoisotopic Molecular Weight

341.173941613

IUPAC Name

14-hydrazinylidene-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol

Traditional Name

14-hydrazinylidene-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,17-diol

CAS Registry Number

Not Available

SMILES

NN=C1CCC2(O)C3CC4=C5C(OC1C25CCN3CC=C)=C(O)C=C4

InChI Identifier

InChI=1S/C19H23N3O3/c1-2-8-22-9-7-18-15-11-3-4-13(23)16(15)25-17(18)12(21-20)5-6-19(18,24)14(22)10-11/h2-4,14,17,23-24H,1,5-10,20H2

InChI Key

XQQRNWNMEFUSMN-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
Aralkylamine
Alkyl aryl ether
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrazone
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	1.23	ALOGPS
logP	1.15	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	8.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.26 m³·mol⁻¹	ChemAxon
Polarizability	35.75 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
DeepCCS	[M-2H]-	214.956	30932474
DeepCCS	[M+Na]+	190.183	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Naloxazone,1TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN)CCC3(O[Si](C)(C)C)C1C5	2896.1	Semi standard non polar	33892256
Naloxazone,1TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN)CCC3(O[Si](C)(C)C)C1C5	2809.0	Standard non polar	33892256
Naloxazone,1TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN)CCC3(O[Si](C)(C)C)C1C5	4364.4	Standard polar	33892256
Naloxazone,1TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN)CCC3(O)C1C5	2928.4	Semi standard non polar	33892256
Naloxazone,1TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN)CCC3(O)C1C5	2809.0	Standard non polar	33892256
Naloxazone,1TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN)CCC3(O)C1C5	4278.7	Standard polar	33892256
Naloxazone,1TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C)CCC3(O)C1C5	2985.3	Semi standard non polar	33892256
Naloxazone,1TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C)CCC3(O)C1C5	2949.0	Standard non polar	33892256
Naloxazone,1TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C)CCC3(O)C1C5	4161.2	Standard polar	33892256
Naloxazone,2TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN)CCC3(O[Si](C)(C)C)C1C5	2890.0	Semi standard non polar	33892256
Naloxazone,2TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN)CCC3(O[Si](C)(C)C)C1C5	2851.9	Standard non polar	33892256
Naloxazone,2TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN)CCC3(O[Si](C)(C)C)C1C5	4255.9	Standard polar	33892256
Naloxazone,2TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	2912.5	Semi standard non polar	33892256
Naloxazone,2TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	3000.4	Standard non polar	33892256
Naloxazone,2TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	4040.6	Standard polar	33892256
Naloxazone,2TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN[Si](C)(C)C)CCC3(O)C1C5	2978.0	Semi standard non polar	33892256
Naloxazone,2TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN[Si](C)(C)C)CCC3(O)C1C5	2981.4	Standard non polar	33892256
Naloxazone,2TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN[Si](C)(C)C)CCC3(O)C1C5	4037.7	Standard polar	33892256
Naloxazone,2TMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O)C1C5	3010.2	Semi standard non polar	33892256
Naloxazone,2TMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O)C1C5	3137.0	Standard non polar	33892256
Naloxazone,2TMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O)C1C5	4124.0	Standard polar	33892256
Naloxazone,3TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	2926.7	Semi standard non polar	33892256
Naloxazone,3TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	3013.9	Standard non polar	33892256
Naloxazone,3TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	3864.8	Standard polar	33892256
Naloxazone,3TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	2971.6	Semi standard non polar	33892256
Naloxazone,3TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	3142.2	Standard non polar	33892256
Naloxazone,3TMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	3905.6	Standard polar	33892256
Naloxazone,3TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O)C1C5	3030.2	Semi standard non polar	33892256
Naloxazone,3TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O)C1C5	3133.6	Standard non polar	33892256
Naloxazone,3TMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O)C1C5	3942.2	Standard polar	33892256
Naloxazone,4TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	3007.5	Semi standard non polar	33892256
Naloxazone,4TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	3138.8	Standard non polar	33892256
Naloxazone,4TMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(=NN([Si](C)(C)C)[Si](C)(C)C)CCC3(O[Si](C)(C)C)C1C5	3732.2	Standard polar	33892256
Naloxazone,1TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3115.3	Semi standard non polar	33892256
Naloxazone,1TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3093.5	Standard non polar	33892256
Naloxazone,1TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	4490.9	Standard polar	33892256
Naloxazone,1TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN)CCC3(O)C1C5	3167.9	Semi standard non polar	33892256
Naloxazone,1TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN)CCC3(O)C1C5	3090.6	Standard non polar	33892256
Naloxazone,1TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN)CCC3(O)C1C5	4425.8	Standard polar	33892256
Naloxazone,1TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	3201.7	Semi standard non polar	33892256
Naloxazone,1TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	3193.5	Standard non polar	33892256
Naloxazone,1TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	4244.5	Standard polar	33892256
Naloxazone,2TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3307.6	Semi standard non polar	33892256
Naloxazone,2TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3351.7	Standard non polar	33892256
Naloxazone,2TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	4404.7	Standard polar	33892256
Naloxazone,2TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3297.0	Semi standard non polar	33892256
Naloxazone,2TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3483.3	Standard non polar	33892256
Naloxazone,2TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	4133.6	Standard polar	33892256
Naloxazone,2TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	3375.7	Semi standard non polar	33892256
Naloxazone,2TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	3461.9	Standard non polar	33892256
Naloxazone,2TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	4174.0	Standard polar	33892256
Naloxazone,2TBDMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	3352.5	Semi standard non polar	33892256
Naloxazone,2TBDMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	3577.0	Standard non polar	33892256
Naloxazone,2TBDMS,isomer #4	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	4220.2	Standard polar	33892256
Naloxazone,3TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3497.4	Semi standard non polar	33892256
Naloxazone,3TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3663.7	Standard non polar	33892256
Naloxazone,3TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	4022.7	Standard polar	33892256
Naloxazone,3TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3455.1	Semi standard non polar	33892256
Naloxazone,3TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3775.6	Standard non polar	33892256
Naloxazone,3TBDMS,isomer #2	C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	4037.0	Standard polar	33892256
Naloxazone,3TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	3540.6	Semi standard non polar	33892256
Naloxazone,3TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	3772.4	Standard non polar	33892256
Naloxazone,3TBDMS,isomer #3	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O)C1C5	4095.8	Standard polar	33892256
Naloxazone,4TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3661.1	Semi standard non polar	33892256
Naloxazone,4TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3930.1	Standard non polar	33892256
Naloxazone,4TBDMS,isomer #1	C=CCN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(=NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCC3(O[Si](C)(C)C(C)(C)C)C1C5	3890.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Naloxazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fu-9027000000-3bbc1fa1e77b565fa06c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naloxazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Naloxazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Naloxazone

METLIN ID

Not Available

PubChem Compound

57220153

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Naloxazone (HMDB0255434)

MOL for HMDB0255434 (Naloxazone)

3D MOL for HMDB0255434 (Naloxazone)

3D SDF for HMDB0255434 (Naloxazone)

3D-SDF for HMDB0255434 (Naloxazone)

PDB for HMDB0255434 (Naloxazone)

3D PDB for HMDB0255434 (Naloxazone)

SMILES for HMDB0255434 (Naloxazone)

INCHI for HMDB0255434 (Naloxazone)

Structure for HMDB0255434 (Naloxazone)

3D Structure for HMDB0255434 (Naloxazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra