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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:11:24 UTC

Update Date

2021-09-26 23:04:48 UTC

HMDB ID

HMDB0252311

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flomoxef

Description

7-({2-[(difluoromethyl)sulfanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 7-({2-[(difluoromethyl)sulfanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flomoxef is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flomoxef 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

  Mrv1533004261500492D          

 32 34  0  0  0  0            999 V2000
    2.7770   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -5.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -7.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -7.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -7.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -6.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -6.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0252311
     RDKit          3D
Flomoxef
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.4401    1.9107    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.6671    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.3551    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -0.6557   -0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    0.0729   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    1.1917   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -0.5214   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -0.4472    0.8626 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    1.2119    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.9251    1.6832 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    1.8653    0.5811 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -1.6529    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -2.5291    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -1.3454   -0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.4335   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -2.1760    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.6966    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -2.3926    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -0.8337   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -0.8414   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    0.7601   -1.7251 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.6681   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    2.4798    0.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    3.0646    1.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    2.6030    1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    1.7589    0.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    1.0285    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.2369    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -0.9244    1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -0.1327   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    0.2519   -1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -0.7079   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    2.5868    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.9407    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    2.2435   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -1.6016    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.0974   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462   -1.5974   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270    1.1412    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -3.3375    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.2612   -2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -1.5374   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    0.6814   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892    1.6255    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    0.1572    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0442   -0.7933    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783   -1.1177    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.8644   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.7147   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.4603   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 32 14  1  0
 26 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
 32 50  1  0
M  END

  Mrv1533004261500492D          

 32 34  0  0  0  0            999 V2000
    2.7770   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -5.6349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -7.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -7.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -7.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -6.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -6.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252311

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(NC(=O)CSC(F)F)C2OCC(CSC3=NN=NN3CCO)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)

> <INCHI_KEY>
UHRBTBZOWWGKMK-UHFFFAOYSA-N

> <FORMULA>
C15H18F2N6O7S2

> <MOLECULAR_WEIGHT>
496.46

> <EXACT_MASS>
496.064645618

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.497490393729876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.11065078133333328

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.771191479731678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.283114528356572

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5446488350191965

> <JCHEM_POLAR_SURFACE_AREA>
168.99999999999997

> <JCHEM_REFRACTIVITY>
119.6599

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252311
     RDKit          3D
Flomoxef
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.4401    1.9107    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.6671    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.3551    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -0.6557   -0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    0.0729   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    1.1917   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -0.5214   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -0.4472    0.8626 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    1.2119    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.9251    1.6832 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    1.8653    0.5811 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -1.6529    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -2.5291    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -1.3454   -0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.4335   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -2.1760    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.6966    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -2.3926    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -0.8337   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -0.8414   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    0.7601   -1.7251 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.6681   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    2.4798    0.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    3.0646    1.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    2.6030    1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    1.7589    0.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    1.0285    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.2369    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -0.9244    1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -0.1327   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    0.2519   -1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -0.7079   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    2.5868    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.9407    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    2.2435   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -1.6016    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.0974   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462   -1.5974   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270    1.1412    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -3.3375    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.2612   -2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -1.5374   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    0.6814   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892    1.6255    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    0.1572    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0442   -0.7933    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783   -1.1177    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.8644   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.7147   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.4603   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 32 14  1  0
 26 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
 32 50  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       5.184  -6.311   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.414  -4.977   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.874  -3.437   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.207  -2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.207  -1.127   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.541  -3.437   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       6.875  -2.667   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       8.208  -3.437   0.000  0.00  0.00           C+0
HETATM   10  F   UNK     0       9.542  -2.667   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       8.208  -4.977   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.644  -7.851   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.874  -9.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -9.185   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -7.851   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334  -6.517   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.245  -3.888   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.976  -7.851   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.746  -6.517   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.746  -9.185   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.564 -10.518   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -0.976 -10.518   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      -1.746 -11.852   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.120 -13.259   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -2.264 -14.289   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -3.598 -13.519   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -3.278 -12.013   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.308 -10.869   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.815 -11.189   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.291 -12.653   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12   18                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17    3   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0252311
HETATM    1  C1  UNL     1       2.440   1.911   0.684  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.960   0.667   0.905  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.309  -0.355   0.072  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.706  -0.656  -0.102  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.719   0.073  -0.709  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.634   1.192  -1.253  1.00  0.00           O  
HETATM    7  C4  UNL     1       6.105  -0.521  -0.739  1.00  0.00           C  
HETATM    8  S1  UNL     1       6.906  -0.447   0.863  1.00  0.00           S  
HETATM    9  C5  UNL     1       7.277   1.212   1.433  1.00  0.00           C  
HETATM   10  F1  UNL     1       6.121   1.925   1.683  1.00  0.00           F  
HETATM   11  F2  UNL     1       8.145   1.865   0.581  1.00  0.00           F  
HETATM   12  C6  UNL     1       1.685  -1.653   0.664  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.053  -2.529   1.462  1.00  0.00           O  
HETATM   14  N2  UNL     1       0.574  -1.345  -0.109  1.00  0.00           N  
HETATM   15  C7  UNL     1      -0.870  -1.434  -0.273  1.00  0.00           C  
HETATM   16  C8  UNL     1      -1.628  -2.176   0.732  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.991  -2.697   1.721  1.00  0.00           O  
HETATM   18  O5  UNL     1      -2.971  -2.393   0.753  1.00  0.00           O  
HETATM   19  C9  UNL     1      -1.343  -0.834  -1.333  1.00  0.00           C  
HETATM   20  C10 UNL     1      -2.789  -0.841  -1.627  1.00  0.00           C  
HETATM   21  S2  UNL     1      -3.548   0.760  -1.725  1.00  0.00           S  
HETATM   22  C11 UNL     1      -3.695   1.668  -0.237  1.00  0.00           C  
HETATM   23  N3  UNL     1      -2.780   2.480   0.304  1.00  0.00           N  
HETATM   24  N4  UNL     1      -3.238   3.065   1.408  1.00  0.00           N  
HETATM   25  N5  UNL     1      -4.467   2.603   1.552  1.00  0.00           N  
HETATM   26  N6  UNL     1      -4.783   1.759   0.585  1.00  0.00           N  
HETATM   27  C12 UNL     1      -5.996   1.028   0.400  1.00  0.00           C  
HETATM   28  C13 UNL     1      -5.965  -0.237   1.273  1.00  0.00           C  
HETATM   29  O6  UNL     1      -7.145  -0.924   1.044  1.00  0.00           O  
HETATM   30  C14 UNL     1      -0.434  -0.133  -2.285  1.00  0.00           C  
HETATM   31  O7  UNL     1       0.777   0.252  -1.797  1.00  0.00           O  
HETATM   32  C15 UNL     1       1.415  -0.708  -1.049  1.00  0.00           C  
HETATM   33  H1  UNL     1       1.945   2.587   1.464  1.00  0.00           H  
HETATM   34  H2  UNL     1       3.536   1.941   0.928  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.292   2.244  -0.334  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.020  -1.602   0.307  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.716  -0.097  -1.572  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.946  -1.597  -0.997  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.827   1.141   2.416  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.328  -3.338   0.790  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.830  -1.261  -2.708  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.407  -1.537  -1.074  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.061   0.681  -0.662  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.889   1.625   0.624  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.023   0.157   2.339  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.044  -0.793   1.130  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.578  -1.118   1.904  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.250  -0.864  -3.108  1.00  0.00           H  
HETATM   49  H17 UNL     1      -0.959   0.715  -2.750  1.00  0.00           H  
HETATM   50  H18 UNL     1       1.905  -1.460  -1.721  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4   12   32
CONECT    4    5   36
CONECT    5    6    6    7
CONECT    7    8   37   38
CONECT    8    9
CONECT    9   10   11   39
CONECT   12   13   13   14
CONECT   14   15   32
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   18   40
CONECT   19   20   30
CONECT   20   21   41   42
CONECT   21   22
CONECT   22   23   23   26
CONECT   23   24
CONECT   24   25   25
CONECT   25   26
CONECT   26   27
CONECT   27   28   43   44
CONECT   28   29   45   46
CONECT   29   47
CONECT   30   31   48   49
CONECT   31   32
CONECT   32   50
END

HMDB0252311
     RDKit          3D
Flomoxef
 50 52  0  0  0  0  0  0  0  0999 V2000
    2.4401    1.9107    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.6671    0.9046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.3551    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -0.6557   -0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    0.0729   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    1.1917   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -0.5214   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059   -0.4472    0.8626 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    1.2119    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    1.9251    1.6832 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    1.8653    0.5811 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -1.6529    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527   -2.5291    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -1.3454   -0.1092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703   -1.4335   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -2.1760    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.6966    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -2.3926    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -0.8337   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -0.8414   -1.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482    0.7601   -1.7251 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    1.6681   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    2.4798    0.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    3.0646    1.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669    2.6030    1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    1.7589    0.5851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    1.0285    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.2369    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1445   -0.9244    1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -0.1327   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7771    0.2519   -1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -0.7079   -1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    2.5868    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    1.9407    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924    2.2435   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -1.6016    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.0974   -1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462   -1.5974   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270    1.1412    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280   -3.3375    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -1.2612   -2.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -1.5374   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0614    0.6814   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8892    1.6255    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227    0.1572    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0442   -0.7933    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783   -1.1177    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -0.8644   -3.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.7147   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.4603   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  3 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 19 30  1  0
 30 31  1  0
 31 32  1  0
 32  3  1  0
 32 14  1  0
 26 22  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
 32 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-({2-[(difluoromethyl)sulfanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
7-({2-[(difluoromethyl)sulphanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulphanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
7-({2-[(difluoromethyl)sulphanyl]-1-hydroxyethylidene}amino)-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulphanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator

Chemical Formula

C₁₅H₁₈F₂N₆O₇S₂

Average Molecular Weight

496.46

Monoisotopic Molecular Weight

496.064645618

IUPAC Name

7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

7-{2-[(difluoromethyl)sulfanyl]acetamido}-3-({[1-(2-hydroxyethyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1(NC(=O)CSC(F)F)C2OCC(CSC3=NN=NN3CCO)=C(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)

InChI Key

UHRBTBZOWWGKMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Oxacephem
Aryl thioether
Alkylarylthioether
Azole
Beta-lactam
Tertiary carboxylic acid amide
Heteroaromatic compound
Tetrazole
Azetidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Thioether
Oxacycle
Organoheterocyclic compound
Azacycle
Dialkylthioether
Sulfenyl compound
Alkanolamine
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Organopnictogen compound
Organonitrogen compound
Alkyl fluoride
Organooxygen compound
Organosulfur compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic oxide
Primary alcohol
Alkyl halide
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 (HMDB: HMDB0252311)

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	-0.59	ALOGPS
logP	-0.11	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	169 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	119.66 m³·mol⁻¹	ChemAxon
Polarizability	44.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.837	30932474
DeepCCS	[M-H]-	203.479	30932474
DeepCCS	[M-2H]-	237.72	30932474
DeepCCS	[M+Na]+	213.11	30932474
AllCCS	[M+H]+	199.3	32859911
AllCCS	[M+H-H2O]+	197.6	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flomoxef	COC1(NC(=O)CSC(F)F)C2OCC(CSC3=NN=NN3CCO)=C(N2C1=O)C(O)=O	4531.7	Standard polar	33892256
Flomoxef	COC1(NC(=O)CSC(F)F)C2OCC(CSC3=NN=NN3CCO)=C(N2C1=O)C(O)=O	3142.9	Standard non polar	33892256
Flomoxef	COC1(NC(=O)CSC(F)F)C2OCC(CSC3=NN=NN3CCO)=C(N2C1=O)C(O)=O	3552.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flomoxef,3TMS,isomer #1	COC1(N(C(=O)CSC(F)F)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CCO[Si](C)(C)C)COC21	3559.1	Semi standard non polar	33892256
Flomoxef,3TMS,isomer #1	COC1(N(C(=O)CSC(F)F)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CCO[Si](C)(C)C)COC21	3373.1	Standard non polar	33892256
Flomoxef,3TMS,isomer #1	COC1(N(C(=O)CSC(F)F)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3CCO[Si](C)(C)C)COC21	5311.1	Standard polar	33892256
Flomoxef,3TBDMS,isomer #1	COC1(N(C(=O)CSC(F)F)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CCO[Si](C)(C)C(C)(C)C)COC21	4146.5	Semi standard non polar	33892256
Flomoxef,3TBDMS,isomer #1	COC1(N(C(=O)CSC(F)F)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CCO[Si](C)(C)C(C)(C)C)COC21	3905.1	Standard non polar	33892256
Flomoxef,3TBDMS,isomer #1	COC1(N(C(=O)CSC(F)F)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3CCO[Si](C)(C)C(C)(C)C)COC21	5224.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-5151900000-cae30472211f431bacaa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flomoxef GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flomoxef 10V, Positive-QTOF	splash10-0002-0001900000-1c04420ad7ce13dc0db2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flomoxef 20V, Positive-QTOF	splash10-002k-0106900000-dff2810da9284f50d911	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flomoxef 40V, Positive-QTOF	splash10-0330-9632400000-69e15485a52a17748de8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flomoxef 10V, Negative-QTOF	splash10-0002-1102900000-01c1e279bbb8850fcfd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flomoxef 20V, Negative-QTOF	splash10-0udi-8936200000-d7e8d0afb6306be33402	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flomoxef 40V, Negative-QTOF	splash10-0a4r-9210000000-f3dccceb6063d91899b4	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

4102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4252

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 Flomoxef (HMDB0252311)

MOL for HMDB0252311 (Flomoxef)

3D MOL for HMDB0252311 (Flomoxef)

3D SDF for HMDB0252311 (Flomoxef)

3D-SDF for HMDB0252311 (Flomoxef)

PDB for HMDB0252311 (Flomoxef)

3D PDB for HMDB0252311 (Flomoxef)

SMILES for HMDB0252311 (Flomoxef)

INCHI for HMDB0252311 (Flomoxef)

Structure for HMDB0252311 (Flomoxef)

3D Structure for HMDB0252311 (Flomoxef)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra