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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:28:29 UTC

Update Date

2021-09-26 23:10:41 UTC

HMDB ID

HMDB0255668

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nitroxazepine

Description

Nitroxazepine, also known as sintamil, belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on Nitroxazepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitroxazepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitroxazepine 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


  Mrv1652309112117282D          

 25 27  0  0  0  0            999 V2000
   -1.9394   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -3.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -3.3423    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7632   -3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -4.1103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 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
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2  23   1  25  -1
M  END

HMDB0255668
     RDKit          3D
Nitroxazepine
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.6794   -0.8818    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.6252    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -1.8109   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -0.3624    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0922    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.1690    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.4476    0.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -0.6592    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -1.7874    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -0.7314   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.9965    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -2.2125   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -3.5254    0.0323 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1772   -3.7437   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -4.5735    0.3720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3052   -1.1747   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    0.0866   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.3090   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    1.6302   -0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    2.3183   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    3.6700   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    4.4987   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    4.0020    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    2.6319    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    1.8026    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -1.9715    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -0.5065    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -0.3378    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.5460   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -2.3424   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -1.5116   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    0.4532    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.2787    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    0.5893   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.0894   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.8567    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.7435    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -2.7881    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.3428   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    0.8935   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    4.0618   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    5.5815   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    4.6218    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    2.2374    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  7  1  0
 18 10  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  CHG  2  13   1  15  -1
M  END


  Mrv1652309112117282D          

 25 27  0  0  0  0            999 V2000
   -1.9394   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146   -2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -3.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173   -2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4331   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -3.3423    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7632   -3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -4.1103    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 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
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  2  23   1  25  -1
M  END
> <DATABASE_ID>
HMDB0255668

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2OC2=C(C=C(C=C2)[N+]([O-])=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3

> <INCHI_KEY>
CGYWLLGTCBIGSR-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O4

> <MOLECULAR_WEIGHT>
341.367

> <EXACT_MASS>
341.137556104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4537798394792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[3-(dimethylamino)propyl]-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.4748265080000005

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.296901947028363

> <JCHEM_POLAR_SURFACE_AREA>
75.92

> <JCHEM_REFRACTIVITY>
94.09519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[3-(dimethylamino)propyl]-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255668
     RDKit          3D
Nitroxazepine
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.6794   -0.8818    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.6252    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -1.8109   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -0.3624    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0922    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.1690    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.4476    0.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -0.6592    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -1.7874    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -0.7314   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.9965    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -2.2125   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -3.5254    0.0323 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1772   -3.7437   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -4.5735    0.3720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3052   -1.1747   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    0.0866   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.3090   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    1.6302   -0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    2.3183   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    3.6700   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    4.4987   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    4.0020    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    2.6319    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    1.8026    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -1.9715    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -0.5065    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -0.3378    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.5460   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -2.3424   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -1.5116   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    0.4532    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.2787    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    0.5893   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.0894   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.8567    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.7435    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -2.7881    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.3428   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    0.8935   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    4.0618   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    5.5815   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    4.6218    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    2.2374    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  7  1  0
 18 10  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  CHG  2  13   1  15  -1
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      -3.620  -4.417   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.287  -3.647   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.287  -2.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.953  -4.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.381  -3.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.714  -4.417   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.048  -3.647   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.933  -2.111   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.461  -1.657   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.119  -0.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.248   0.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.719   0.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.062  -1.064   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.585  -1.293   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.355  -2.627   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.792  -4.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.321  -4.514   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.091  -6.037   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.752  -5.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.275  -5.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.838  -3.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.878  -2.397   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.235  -6.239   0.000  0.00  0.00           N+1
HETATM   24  O   UNK     0      10.758  -6.009   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.673  -7.673   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0255668
HETATM    1  C1  UNL     1       5.679  -0.882   0.912  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.500  -0.625   0.116  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.216  -1.811  -0.672  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.365  -0.362   0.980  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.123  -0.092   0.133  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.997   0.169   1.065  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.263   0.448   0.453  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.137  -0.659   0.170  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.537  -1.787   0.121  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.572  -0.731  -0.071  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.102  -1.997   0.074  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.464  -2.212  -0.126  1.00  0.00           C  
HETATM   13  N3  UNL     1      -4.967  -3.525   0.032  1.00  0.00           N1+
HETATM   14  O2  UNL     1      -6.177  -3.744  -0.140  1.00  0.00           O  
HETATM   15  O3  UNL     1      -4.159  -4.574   0.372  1.00  0.00           O1-
HETATM   16  C10 UNL     1      -5.305  -1.175  -0.469  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.770   0.087  -0.612  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.409   0.309  -0.414  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.045   1.630  -0.599  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.850   2.318  -0.321  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.016   3.670  -0.570  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.941   4.499  -0.351  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.261   4.002   0.101  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.416   2.632   0.349  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.637   1.803   0.137  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.952  -1.972   0.885  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.584  -0.506   1.947  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.521  -0.338   0.440  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.590  -2.546  -0.132  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.161  -2.342  -0.939  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.670  -1.512  -1.597  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.546   0.453   1.687  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.191  -1.279   1.584  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.305   0.589  -0.682  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.918  -1.089  -0.368  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.849  -0.857   1.560  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.236   0.744   1.983  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.420  -2.788   0.343  1.00  0.00           H  
HETATM   39  H14 UNL     1      -6.381  -1.343  -0.628  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.436   0.894  -0.882  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.962   4.062  -0.926  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.008   5.581  -0.529  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.130   4.622   0.286  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.345   2.237   0.700  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4
CONECT    3   29   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   25
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   38
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24   43
CONECT   24   25   25   44
END

HMDB0255668
     RDKit          3D
Nitroxazepine
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.6794   -0.8818    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.6252    0.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159   -1.8109   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -0.3624    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -0.0922    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    0.1690    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.4476    0.4534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -0.6592    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -1.7874    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -0.7314   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.9965    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -2.2125   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -3.5254    0.0323 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.1772   -3.7437   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -4.5735    0.3720 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.3052   -1.1747   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    0.0866   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.3090   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    1.6302   -0.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    2.3183   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    3.6700   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    4.4987   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    4.0020    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    2.6319    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    1.8026    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -1.9715    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5837   -0.5065    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -0.3378    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -2.5460   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -2.3424   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -1.5116   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462    0.4532    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.2787    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051    0.5893   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.0894   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.8567    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    0.7435    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -2.7881    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.3428   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    0.8935   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    4.0618   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    5.5815   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    4.6218    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    2.2374    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  7  1  0
 18 10  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
 11 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  CHG  2  13   1  15  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-(3-(Dimethylamino)propyl)-2-nitrodibenz(b,F)(1,4)-oxazepin-11(10H)-one	MeSH
Sintamil	MeSH

Chemical Formula

C₁₈H₁₉N₃O₄

Average Molecular Weight

341.367

Monoisotopic Molecular Weight

341.137556104

IUPAC Name

9-[3-(dimethylamino)propyl]-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

Traditional Name

9-[3-(dimethylamino)propyl]-13-nitro-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one

CAS Registry Number

Not Available

SMILES

CN(C)CCCN1C2=CC=CC=C2OC2=C(C=C(C=C2)[N+]([O-])=O)C1=O

InChI Identifier

InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3

InChI Key

CGYWLLGTCBIGSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Nitroaromatic compound
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
C-nitro compound
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic oxoazanium
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
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)

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	2.65	ALOGPS
logP	2.47	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	75.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.1 m³·mol⁻¹	ChemAxon
Polarizability	35.45 Å³	ChemAxon
Number of Rings	3	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+H]+	182.919	30932474
DeepCCS	[M-H]-	178.899	30932474
DeepCCS	[M-2H]-	215.443	30932474
DeepCCS	[M+Na]+	191.734	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	181.8	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	181.2	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nitroxazepine	CN(C)CCCN1C2=CC=CC=C2OC2=C(C=C(C=C2)[N+]([O-])=O)C1=O	4355.3	Standard polar	33892256
Nitroxazepine	CN(C)CCCN1C2=CC=CC=C2OC2=C(C=C(C=C2)[N+]([O-])=O)C1=O	2744.7	Standard non polar	33892256
Nitroxazepine	CN(C)CCCN1C2=CC=CC=C2OC2=C(C=C(C=C2)[N+]([O-])=O)C1=O	2708.3	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 - Nitroxazepine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9175000000-b4748a9da89d92abd7a8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitroxazepine 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

25919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nitroxazepine

METLIN ID

Not Available

PubChem Compound

27857

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 Nitroxazepine (HMDB0255668)

MOL for HMDB0255668 (Nitroxazepine)

3D MOL for HMDB0255668 (Nitroxazepine)

3D SDF for HMDB0255668 (Nitroxazepine)

3D-SDF for HMDB0255668 (Nitroxazepine)

PDB for HMDB0255668 (Nitroxazepine)

3D PDB for HMDB0255668 (Nitroxazepine)

SMILES for HMDB0255668 (Nitroxazepine)

INCHI for HMDB0255668 (Nitroxazepine)

Structure for HMDB0255668 (Nitroxazepine)

3D Structure for HMDB0255668 (Nitroxazepine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra