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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:30:19 UTC

Update Date

2021-09-26 23:18:24 UTC

HMDB ID

HMDB0260332

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

Description

N-[(3-{8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-12-yl}-2-oxo-1,3-oxazolidin-5-yl)methyl]ethanimidic acid belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group. Based on a literature review very few articles have been published on N-[(3-{8-oxa-2-azatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaen-12-yl}-2-oxo-1,3-oxazolidin-5-yl)methyl]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[[(5s)-3-(4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide 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


  Mrv1652309122102302D          

 25 28  0  0  0  0            999 V2000
    7.9603    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    1.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    1.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    3.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 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
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
M  END

HMDB0260332
     RDKit          3D
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazol...
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.9437    0.1763    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    0.8074    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    1.5569    1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968    0.5749   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.1828    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.6953   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    1.1125   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.1032   -0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -0.2870   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.4867   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.6905   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.7104   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.4822    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.6971    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.6588    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    1.6143    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.5962    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -0.5055    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -1.1011   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -2.0271   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -1.9732   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -1.0442   -0.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.0922    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -2.0610    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.7330   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -0.8496    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542    0.7552    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    0.0494   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.0550   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.8509    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    2.2761    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    1.0169   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.8783    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.5866   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.2127   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -2.6029   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    1.6377    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.8478    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    2.5410    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    0.1900    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086    0.8944    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700   -0.8693    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661   -2.7002   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -2.5743   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25  6  1  0
 14  9  1  0
 22 18  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
M  END


  Mrv1652309122102302D          

 25 28  0  0  0  0            999 V2000
    7.9603    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -0.8728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    0.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    1.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6678    1.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    3.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 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
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260332

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCC1CN(C(=O)O1)C1=CC2=C(C=C1)N1C=CC=C1COC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O4/c1-12(22)19-8-16-9-21(18(23)25-16)14-4-5-17-13(7-14)10-24-11-15-3-2-6-20(15)17/h2-7,16H,8-11H2,1H3,(H,19,22)

> <INCHI_KEY>
QXXKVYNZPDIMSW-UHFFFAOYSA-N

> <FORMULA>
C18H19N3O4

> <MOLECULAR_WEIGHT>
341.367

> <EXACT_MASS>
341.137556104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.301100351110094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3-{8-oxa-2-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaen-12-yl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.1129420973333335

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.2737613224052

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0913096213779316

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
100.50690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3-{8-oxa-2-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaen-12-yl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260332
     RDKit          3D
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazol...
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.9437    0.1763    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    0.8074    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    1.5569    1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968    0.5749   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.1828    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.6953   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    1.1125   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.1032   -0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -0.2870   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.4867   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.6905   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.7104   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.4822    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.6971    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.6588    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    1.6143    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.5962    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -0.5055    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -1.1011   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -2.0271   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -1.9732   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -1.0442   -0.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.0922    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -2.0610    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.7330   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -0.8496    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542    0.7552    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    0.0494   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.0550   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.8509    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    2.2761    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    1.0169   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.8783    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.5866   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.2127   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -2.6029   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    1.6377    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.8478    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    2.5410    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    0.1900    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086    0.8944    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700   -0.8693    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661   -2.7002   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -2.5743   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25  6  1  0
 14  9  1  0
 22 18  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      14.859   0.342   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.392  -0.125   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.063  -1.629   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      12.253   0.912   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.786   0.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.648   1.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.139   1.171   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.377   2.509   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.414   3.647   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.103   5.155   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.818   3.013   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.847   2.679   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.228   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.698   4.259   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.785   3.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.404   1.608   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.934   1.438   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.247   2.958   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.449   1.641   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.050   1.993   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.179   3.527   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.240   4.124   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.524   5.638   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.884   6.360   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.297   5.746   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6                                                       
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   14                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0260332
HETATM    1  C1  UNL     1       7.944   0.176   0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.639   0.807   0.794  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.565   1.557   1.796  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.497   0.575  -0.001  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.211   1.183   0.310  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.233   0.695  -0.750  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.808   1.113  -0.477  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.070  -0.103  -0.235  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.316  -0.287  -0.276  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.820  -1.487  -0.804  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.169  -1.691  -0.849  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.004  -0.710  -0.375  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.520   0.482   0.150  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.166   0.697   0.200  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.251   1.659   0.712  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.611   1.614   0.532  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.257   0.596   1.235  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.433  -0.506   0.220  1.00  0.00           C  
HETATM   19  C15 UNL     1      -6.597  -1.101  -0.157  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.234  -2.027  -1.113  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.860  -1.973  -1.293  1.00  0.00           C  
HETATM   22  N3  UNL     1      -4.389  -1.044  -0.475  1.00  0.00           N  
HETATM   23  C18 UNL     1       2.076  -1.092   0.060  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.933  -2.061   0.807  1.00  0.00           O  
HETATM   25  O4  UNL     1       3.227  -0.733  -0.663  1.00  0.00           O  
HETATM   26  H1  UNL     1       7.912  -0.850   0.909  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.754   0.755   0.917  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.097   0.049  -0.634  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.594  -0.055  -0.830  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.857   0.851   1.283  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.346   2.276   0.273  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.558   1.017  -1.732  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.709   1.878   0.314  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.390   1.587  -1.405  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.080  -2.213  -1.159  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.553  -2.603  -1.238  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.812   1.638   0.613  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.965   1.848   1.766  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.886   2.541   0.119  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.550   0.190   1.987  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.209   0.894   1.684  1.00  0.00           H  
HETATM   42  H17 UNL     1      -7.570  -0.869   0.235  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.866  -2.700  -1.650  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.301  -2.574  -1.982  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5   29
CONECT    5    6   30   31
CONECT    6    7   25   32
CONECT    7    8   33   34
CONECT    8    9   23
CONECT    9   10   10   14
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13   22
CONECT   13   14   14   15
CONECT   14   37
CONECT   15   16   38   39
CONECT   16   17
CONECT   17   18   40   41
CONECT   18   19   19   22
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   44
CONECT   23   24   24   25
END

HMDB0260332
     RDKit          3D
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazol...
 44 47  0  0  0  0  0  0  0  0999 V2000
    7.9437    0.1763    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6387    0.8074    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    1.5569    1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968    0.5749   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    1.1828    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.6953   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    1.1125   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.1032   -0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157   -0.2870   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -1.4867   -0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -1.6905   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.7104   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.4822    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.6971    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    1.6588    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    1.6143    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.5962    1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -0.5055    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5974   -1.1011   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -2.0271   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -1.9732   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -1.0442   -0.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -1.0922    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -2.0610    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267   -0.7330   -0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -0.8496    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542    0.7552    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0967    0.0494   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.0550   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    0.8509    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    2.2761    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    1.0169   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    1.8783    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.5866   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -2.2127   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -2.6029   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    1.6377    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    1.8478    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    2.5410    0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    0.1900    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086    0.8944    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5700   -0.8693    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8661   -2.7002   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -2.5743   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
 25  6  1  0
 14  9  1  0
 22 18  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(3-{8-oxa-2-azatricyclo[8.4.0.0,]tetradeca-1(14),3,5,10,12-pentaen-12-yl}-2-oxo-1,3-oxazolidin-5-yl)methyl]ethanimidate	Generator

Chemical Formula

C₁₈H₁₉N₃O₄

Average Molecular Weight

341.367

Monoisotopic Molecular Weight

341.137556104

IUPAC Name

N-[(3-{8-oxa-2-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaen-12-yl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide

Traditional Name

N-[(3-{8-oxa-2-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaen-12-yl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCC1CN(C(=O)O1)C1=CC2=C(C=C1)N1C=CC=C1COC2

InChI Identifier

InChI=1S/C18H19N3O4/c1-12(22)19-8-16-9-21(18(23)25-16)14-4-5-17-13(7-14)10-24-11-15-3-2-6-20(15)17/h2-7,16H,8-11H2,1H3,(H,19,22)

InChI Key

QXXKVYNZPDIMSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxazolidinones. Oxazolidinones are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Oxazolidines

Direct Parent

Oxazolidinones

Alternative Parents

Substituents

Benzenoid
Oxazolidinone
Heteroaromatic compound
Acetamide
Carbamic acid ester
Pyrrole
Secondary carboxylic acid amide
Carbonic acid derivative
Carboxamide group
Oxacycle
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.93	ALOGPS
logP	1.11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	15.27	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.51 m³·mol⁻¹	ChemAxon
Polarizability	36.3 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	179.538	32859911
AllCCS	[M+H-H2O]+	176.605	32859911
AllCCS	[M+Na]+	183.024	32859911
AllCCS	[M+NH4]+	182.247	32859911
AllCCS	[M-H]-	181.584	32859911
AllCCS	[M+Na-2H]-	181.215	32859911
AllCCS	[M+HCOO]-	180.944	32859911
DeepCCS	[M+H]+	174.536	30932474
DeepCCS	[M-H]-	172.178	30932474
DeepCCS	[M-2H]-	206.238	30932474
DeepCCS	[M+Na]+	181.465	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide	CC(=O)NCC1CN(C(=O)O1)C1=CC2=C(C=C1)N1C=CC=C1COC2	4623.4	Standard polar	33892256
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide	CC(=O)NCC1CN(C(=O)O1)C1=CC2=C(C=C1)N1C=CC=C1COC2	3167.6	Standard non polar	33892256
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide	CC(=O)NCC1CN(C(=O)O1)C1=CC2=C(C=C1)N1C=CC=C1COC2	3561.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,1TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C3C(=C2)COCC2=CC=CN32)C(=O)O1)[Si](C)(C)C	3270.3	Semi standard non polar	33892256
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,1TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C3C(=C2)COCC2=CC=CN32)C(=O)O1)[Si](C)(C)C	3223.7	Standard non polar	33892256
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,1TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C3C(=C2)COCC2=CC=CN32)C(=O)O1)[Si](C)(C)C	4291.8	Standard polar	33892256
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,1TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C3C(=C2)COCC2=CC=CN32)C(=O)O1)[Si](C)(C)C(C)(C)C	3479.6	Semi standard non polar	33892256
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,1TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C3C(=C2)COCC2=CC=CN32)C(=O)O1)[Si](C)(C)C(C)(C)C	3456.4	Standard non polar	33892256
N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide,1TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C3C(=C2)COCC2=CC=CN32)C(=O)O1)[Si](C)(C)C(C)(C)C	4329.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-6094000000-8d77a596a107ad9e53da	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide 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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (HMDB0260332)

MOL for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

3D MOL for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

3D SDF for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

3D-SDF for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

PDB for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

3D PDB for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

SMILES for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

INCHI for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

Structure for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

3D Structure for HMDB0260332 (N-[[(5S)-3-(4,6-Dihydropyrrolo[1,2-a][4,1]benzoxazepin-8-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra