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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:23:54 UTC

Update Date

2021-09-26 23:00:42 UTC

HMDB ID

HMDB0249672

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carfecillin

Description

Carfecillin belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Carfecillin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carfecillin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carfecillin 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

  Mrv1652309112108242D          

 32 35  0  0  0  0            999 V2000
   -2.3895    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    3.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.3493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    4.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    2.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    3.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    4.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    4.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    5.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    3.2430    0.0000 C   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  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 23 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

HMDB0249672
     RDKit          3D
Carfecillin
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.0952   -0.5721    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -0.4488    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.9516   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -1.5287    0.5363 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.3140   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.1150    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.1623    0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -0.6243    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -0.7881    2.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -0.9397    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    0.2636    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    1.2711    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    0.3092    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.4916   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    2.4490    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    3.6373    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8002    3.8548   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    2.9007   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    1.7077   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.0417    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.9111   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -3.0392   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -4.2447   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -4.3761   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -3.2660    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.4814    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.5597    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    0.9220    0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.8847    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.8291    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    2.5134    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    1.9652    1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    0.0998    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -0.3118    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -1.6328    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -0.5047   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209   -2.0445   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -0.6652   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.4511   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.0575    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.0018   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.2064    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028    2.2429    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063    4.3752    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    4.7949   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    3.0744   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.9403   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -0.9797   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -2.9181   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -5.1115   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -5.3268    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -3.3800    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    1.2626   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    2.8551    1.1526 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 28  5  1  0
 19 14  1  0
 25 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 29 53  1  0
 32 54  1  0
M  END

  Mrv1652309112108242D          

 32 35  0  0  0  0            999 V2000
   -2.3895    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    3.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    3.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.3493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    4.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    2.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    3.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    4.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    4.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    5.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753    3.2430    0.0000 C   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  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 23 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249672

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)

> <INCHI_KEY>
NZDASSHFKWDBBU-UHFFFAOYSA-N

> <FORMULA>
C23H22N2O6S

> <MOLECULAR_WEIGHT>
454.5

> <EXACT_MASS>
454.11985761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.395557551073104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-dimethyl-7-oxo-6-[2-phenyl-2-(phenyl carboxy)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.6192093350000003

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.801498124324233

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2879058494739604

> <JCHEM_PKA_STRONGEST_BASIC>
-6.290357580232331

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
115.36620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl-7-oxo-6-[2-phenyl-2-(phenyl carboxy)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249672
     RDKit          3D
Carfecillin
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.0952   -0.5721    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -0.4488    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.9516   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -1.5287    0.5363 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.3140   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.1150    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.1623    0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -0.6243    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -0.7881    2.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -0.9397    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    0.2636    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    1.2711    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    0.3092    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.4916   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    2.4490    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    3.6373    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8002    3.8548   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    2.9007   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    1.7077   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.0417    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.9111   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -3.0392   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -4.2447   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -4.3761   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -3.2660    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.4814    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.5597    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    0.9220    0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.8847    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.8291    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    2.5134    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    1.9652    1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    0.0998    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -0.3118    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -1.6328    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -0.5047   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209   -2.0445   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -0.6652   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.4511   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.0575    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.0018   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.2064    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028    2.2429    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063    4.3752    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    4.7949   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    3.0744   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.9403   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -0.9797   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -2.9181   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -5.1115   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -5.3268    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -3.3800    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    1.2626   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    2.8551    1.1526 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 28  5  1  0
 19 14  1  0
 25 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 29 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.460   4.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.622   5.354   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.070   6.792   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.532   6.712   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.133   5.224   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -2.425   4.385   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       0.354   5.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.044   7.110   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.726   8.444   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.688   4.853   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.022   5.623   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.022   7.163   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.355   4.853   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.355   3.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.689   2.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.689   1.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.355   0.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.022   1.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.022   2.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.689   5.623   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.689   7.163   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.023   4.853   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.356   5.623   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.356   7.163   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.690   7.933   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.024   7.163   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.024   5.623   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.690   4.853   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.909   8.084   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.446   8.003   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.209   9.456   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.994   6.054   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   32                                             
CONECT    3    2    4   29                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29    3   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0249672
HETATM    1  C1  UNL     1       6.095  -0.572   1.512  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.146  -0.449   0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.877  -0.952  -0.915  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.706  -1.529   0.536  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.517  -0.314  -0.096  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.450   0.115   0.854  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.087  -0.162   0.458  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.878  -0.624   1.360  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.481  -0.788   2.569  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.285  -0.940   1.077  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.940   0.264   0.510  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.229   1.271   0.282  1.00  0.00           O  
HETATM   13  O3  UNL     1      -4.301   0.309   0.227  1.00  0.00           O  
HETATM   14  C9  UNL     1      -4.799   1.492  -0.302  1.00  0.00           C  
HETATM   15  C10 UNL     1      -5.253   2.449   0.587  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.756   3.637   0.106  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.800   3.855  -1.253  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.349   2.901  -2.122  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.843   1.708  -1.661  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.491  -2.042   0.105  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.281  -1.911  -1.248  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.505  -3.039  -2.034  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.920  -4.245  -1.507  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.131  -4.376  -0.151  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.912  -3.266   0.633  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.923   1.481   0.430  1.00  0.00           C  
HETATM   27  O4  UNL     1       1.280   2.560   0.361  1.00  0.00           O  
HETATM   28  N2  UNL     1       3.187   0.922   0.222  1.00  0.00           N  
HETATM   29  C22 UNL     1       4.589   0.885   0.156  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.264   1.829   1.105  1.00  0.00           C  
HETATM   31  O5  UNL     1       4.505   2.513   1.841  1.00  0.00           O  
HETATM   32  O6  UNL     1       6.619   1.965   1.193  1.00  0.00           O  
HETATM   33  H1  UNL     1       5.821   0.100   2.343  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.128  -0.312   1.207  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.115  -1.633   1.897  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.440  -0.505  -1.828  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.821  -2.044  -0.925  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.932  -0.665  -0.853  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.222  -0.451  -1.154  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.708  -0.057   1.898  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.149  -0.002  -0.524  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.818  -1.206   2.041  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.203   2.243   1.656  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.106   4.375   0.815  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.200   4.795  -1.597  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.385   3.074  -3.194  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.482   0.940  -2.315  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.967  -0.980  -1.654  1.00  0.00           H  
HETATM   49  H17 UNL     1      -2.334  -2.918  -3.096  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.088  -5.111  -2.144  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.459  -5.327   0.266  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.082  -3.380   1.705  1.00  0.00           H  
HETATM   53  H21 UNL     1       4.893   1.263  -0.866  1.00  0.00           H  
HETATM   54  H22 UNL     1       7.100   2.855   1.153  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   29
CONECT    3   36   37   38
CONECT    4    5
CONECT    5    6   28   39
CONECT    6    7   26   40
CONECT    7    8   41
CONECT    8    9    9   10
CONECT   10   11   20   42
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   15   19
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   47
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   52
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   53
CONECT   30   31   31   32
CONECT   32   54
END

HMDB0249672
     RDKit          3D
Carfecillin
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.0952   -0.5721    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -0.4488    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.9516   -0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063   -1.5287    0.5363 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.3140   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.1150    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -0.1623    0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -0.6243    1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -0.7881    2.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -0.9397    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404    0.2636    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    1.2711    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007    0.3092    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.4916   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    2.4490    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    3.6373    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8002    3.8548   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    2.9007   -2.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    1.7077   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.0417    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -1.9111   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051   -3.0392   -2.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -4.2447   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1314   -4.3761   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -3.2660    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.4814    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.5597    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    0.9220    0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.8847    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.8291    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    2.5134    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6194    1.9652    1.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206    0.0998    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -0.3118    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -1.6328    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -0.5047   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209   -2.0445   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9317   -0.6652   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -0.4511   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -0.0575    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.0018   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.2064    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028    2.2429    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063    4.3752    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996    4.7949   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846    3.0744   -3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.9403   -2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666   -0.9797   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -2.9181   -3.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -5.1115   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587   -5.3268    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -3.3800    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    1.2626   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    2.8551    1.1526 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 28  5  1  0
 19 14  1  0
 25 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 10 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 29 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[(1-Hydroxy-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	HMDB

Chemical Formula

C₂₃H₂₂N₂O₆S

Average Molecular Weight

454.5

Monoisotopic Molecular Weight

454.11985761

IUPAC Name

3,3-dimethyl-7-oxo-6-[2-phenyl-2-(phenyl carboxy)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

3,3-dimethyl-7-oxo-6-[2-phenyl-2-(phenyl carboxy)acetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O

InChI Identifier

InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)

InChI Key

NZDASSHFKWDBBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Penicillin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenol ester
Phenylacetamide
Phenoxy compound
Penam
Monocyclic benzene moiety
1,3-dicarbonyl compound
Benzenoid
Dicarboxylic acid or derivatives
Beta-lactam
Thiazolidine
Tertiary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Azetidine
Secondary carboxylic acid amide
Lactam
Azacycle
Carboxylic acid
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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)

Source

Exogenous

Exogenous (HMDB: HMDB0249672)

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	2.8	ALOGPS
logP	2.62	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	115.37 m³·mol⁻¹	ChemAxon
Polarizability	45.4 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.303	30932474
DeepCCS	[M-H]-	205.907	30932474
DeepCCS	[M-2H]-	238.832	30932474
DeepCCS	[M+Na]+	214.257	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	201.2	32859911
AllCCS	[M+NH4]+	204.9	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	196.1	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	196.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carfecillin	CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O	4599.2	Standard polar	33892256
Carfecillin	CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O	2882.3	Standard non polar	33892256
Carfecillin	CC1(C)SC2C(NC(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2C1C(O)=O	3555.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carfecillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	3299.4	Semi standard non polar	33892256
Carfecillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	3244.6	Standard non polar	33892256
Carfecillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C	4266.4	Standard polar	33892256
Carfecillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	3686.4	Semi standard non polar	33892256
Carfecillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	3646.0	Standard non polar	33892256
Carfecillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C(=O)OC3=CC=CC=C3)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)O[Si](C)(C)C(C)(C)C	4372.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carfecillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9122100000-07fbd289048b2b81d91d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carfecillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carfecillin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carfecillin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carfecillin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carfecillin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfecillin 10V, Positive-QTOF	splash10-0btj-0691500000-1679a302027a07c7247f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfecillin 20V, Positive-QTOF	splash10-044i-0911000000-9484772aaa5d4ea2e2ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfecillin 40V, Positive-QTOF	splash10-014i-2910000000-7e188973156861d03959	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfecillin 10V, Negative-QTOF	splash10-03di-0029200000-679dd466ae1ad6525ad6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfecillin 20V, Negative-QTOF	splash10-0006-9224300000-f5bc290fe85f9e54c984	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carfecillin 40V, Negative-QTOF	splash10-0006-9203100000-df5bc83e99f22e5e0fc6	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

28512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carfecillin

METLIN ID

Not Available

PubChem Compound

30729

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 Carfecillin (HMDB0249672)

MOL for HMDB0249672 (Carfecillin)

3D MOL for HMDB0249672 (Carfecillin)

3D SDF for HMDB0249672 (Carfecillin)

3D-SDF for HMDB0249672 (Carfecillin)

PDB for HMDB0249672 (Carfecillin)

3D PDB for HMDB0249672 (Carfecillin)

SMILES for HMDB0249672 (Carfecillin)

INCHI for HMDB0249672 (Carfecillin)

Structure for HMDB0249672 (Carfecillin)

3D Structure for HMDB0249672 (Carfecillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra