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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:25:04 UTC

Update Date

2021-09-26 22:59:31 UTC

HMDB ID

HMDB0248952

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benfuracarb

Description

Benfuracarb belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review a significant number of articles have been published on Benfuracarb. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benfuracarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benfuracarb 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


  Mrv0541 02241204322D          

 28 29  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779   -7.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -7.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -6.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    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  2  0  0  0  0
  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
 19 25  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0248952
     RDKit          3D
Benfuracarb
 58 59  0  0  0  0  0  0  0  0999 V2000
    8.2218   -0.4861   -1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -0.7090   -2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -1.3859   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -0.8014   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.3092    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.5256    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.7267    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.1401    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    0.3207    1.7824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -0.6327    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.5638   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.4845    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.3282    2.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -1.2079    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -1.0026    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -1.7189    2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -1.5347    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539   -0.6520    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    0.0625    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -0.1326    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    0.6774   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    0.8614   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    2.0426   -2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787   -0.4020   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    1.0730   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.2663    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    2.3753    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.8321   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827   -0.6160   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -1.2336   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2070    0.5588   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -1.3195   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    0.2652   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -2.0265   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -2.4230    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.1983    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -1.4824    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.7273   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -2.5248    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -1.2335   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -2.4156    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -2.1086    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761   -0.5196    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    1.7668   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    2.3444   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    2.9298   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4830   -0.7495   -2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296   -0.1821   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -1.1924   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788    2.0686    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507    0.8600   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    1.0140   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    3.1459    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.0560    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    2.8938    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    2.7885   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.8608    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.0779   -1.1432 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 26 27  1  0
 26 28  1  0
 20 15  1  0
 25 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END


  Mrv0541 02241204322D          

 28 29  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   -7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7779   -7.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -7.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -6.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    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  2  0  0  0  0
  4  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  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
 19 25  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248952

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3

> <INCHI_KEY>
FYZBOYWSHKHDMT-UHFFFAOYSA-N

> <FORMULA>
C20H30N2O5S

> <MOLECULAR_WEIGHT>
410.528

> <EXACT_MASS>
410.18754277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31528899955647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-{[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino)sulfanyl](propan-2-yl)amino}propanoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.5047802913333337

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.118435875043889

> <JCHEM_POLAR_SURFACE_AREA>
68.31

> <JCHEM_REFRACTIVITY>
107.9119

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oncol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248952
     RDKit          3D
Benfuracarb
 58 59  0  0  0  0  0  0  0  0999 V2000
    8.2218   -0.4861   -1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -0.7090   -2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -1.3859   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -0.8014   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.3092    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.5256    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.7267    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.1401    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    0.3207    1.7824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -0.6327    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.5638   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.4845    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.3282    2.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -1.2079    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -1.0026    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -1.7189    2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -1.5347    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539   -0.6520    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    0.0625    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -0.1326    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    0.6774   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    0.8614   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    2.0426   -2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787   -0.4020   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    1.0730   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.2663    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    2.3753    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.8321   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827   -0.6160   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -1.2336   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2070    0.5588   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -1.3195   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    0.2652   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -2.0265   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -2.4230    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.1983    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -1.4824    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.7273   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -2.5248    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -1.2335   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -2.4156    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -2.1086    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761   -0.5196    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    1.7668   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    2.3444   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    2.9298   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4830   -0.7495   -2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296   -0.1821   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -1.1924   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788    2.0686    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507    0.8600   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    1.0140   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    3.1459    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.0560    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    2.8938    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    2.7885   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.8608    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.0779   -1.1432 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 26 27  1  0
 26 28  1  0
 20 15  1  0
 25 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       2.667 -10.780   0.000  0.00  0.00           S+0
HETATM   10  N   UNK     0       4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.814 -11.810   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.187 -13.217   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.652 -13.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.867 -14.724   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.656 -13.056   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   15   19                                                  
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0248952
HETATM    1  C1  UNL     1       8.222  -0.486  -1.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.963  -0.709  -2.102  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.974  -1.386  -1.328  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.482  -0.801  -0.138  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.994   0.309   0.128  1.00  0.00           O  
HETATM    6  C4  UNL     1       4.465  -1.526   0.631  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.611  -0.727   1.550  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.724   0.140   0.912  1.00  0.00           N  
HETATM    9  S1  UNL     1       1.189   0.321   1.782  1.00  0.00           S  
HETATM   10  N2  UNL     1      -0.012  -0.633   0.928  1.00  0.00           N  
HETATM   11  C6  UNL     1       0.358  -1.564  -0.109  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.380  -0.484   1.266  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.733   0.328   2.158  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.406  -1.208   0.653  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.743  -1.003   1.048  1.00  0.00           C  
HETATM   16  C9  UNL     1      -4.198  -1.719   2.134  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.517  -1.535   2.549  1.00  0.00           C  
HETATM   18  C11 UNL     1      -6.354  -0.652   1.886  1.00  0.00           C  
HETATM   19  C12 UNL     1      -5.903   0.063   0.805  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.586  -0.133   0.404  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.322   0.677  -0.704  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.585   0.861  -1.346  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.592   2.043  -2.249  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.079  -0.402  -2.003  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.495   1.073  -0.126  1.00  0.00           C  
HETATM   26  C18 UNL     1       3.084   1.266   0.189  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.785   2.375   0.933  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.756   1.832  -0.409  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.083  -0.616  -1.940  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.282  -1.234  -0.450  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.207   0.559  -0.893  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.220  -1.320  -2.979  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.594   0.265  -2.446  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.800  -2.027  -0.153  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.915  -2.423   1.147  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.254  -0.198   2.340  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.062  -1.482   2.203  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.447  -1.727  -0.151  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.156  -2.525   0.150  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.042  -1.233  -1.129  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.568  -2.416   2.672  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.846  -2.109   3.400  1.00  0.00           H  
HETATM   43  H15 UNL     1      -7.376  -0.520   2.220  1.00  0.00           H  
HETATM   44  H16 UNL     1      -6.197   1.767  -3.159  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.565   2.344  -2.515  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.107   2.930  -1.813  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.483  -0.750  -2.850  1.00  0.00           H  
HETATM   48  H20 UNL     1      -7.130  -0.182  -2.329  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.200  -1.192  -1.213  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.279   2.069   0.265  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.551   0.860  -0.350  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.662   1.014  -0.711  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.013   3.146   1.180  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.227   2.056   1.894  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.557   2.894   0.330  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.949   2.788  -0.916  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.034   1.861   0.418  1.00  0.00           H  
HETATM   58  H30 UNL     1       1.406   1.078  -1.143  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   26
CONECT    9   10
CONECT   10   11   12
CONECT   11   38   39   40
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   16   20
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   25
CONECT   20   21
CONECT   21   22
CONECT   22   23   24   25
CONECT   23   44   45   46
CONECT   24   47   48   49
CONECT   25   50   51
CONECT   26   27   28   52
CONECT   27   53   54   55
CONECT   28   56   57   58
END

HMDB0248952
     RDKit          3D
Benfuracarb
 58 59  0  0  0  0  0  0  0  0999 V2000
    8.2218   -0.4861   -1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629   -0.7090   -2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -1.3859   -1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4822   -0.8014   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.3092    0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.5256    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.7267    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    0.1401    0.9125 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    0.3207    1.7824 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116   -0.6327    0.9282 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.5638   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.4845    1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7328    0.3282    2.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -1.2079    0.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7427   -1.0026    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985   -1.7189    2.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173   -1.5347    2.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539   -0.6520    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    0.0625    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859   -0.1326    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    0.6774   -0.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5847    0.8614   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    2.0426   -2.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0787   -0.4020   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    1.0730   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.2663    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851    2.3753    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.8321   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827   -0.6160   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2825   -1.2336   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2070    0.5588   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -1.3195   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935    0.2652   -2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -2.0265   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150   -2.4230    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542   -0.1983    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -1.4824    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -1.7273   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -2.5248    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -1.2335   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -2.4156    2.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -2.1086    3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3761   -0.5196    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    1.7668   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5652    2.3444   -2.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074    2.9298   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4830   -0.7495   -2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1296   -0.1821   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -1.1924   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2788    2.0686    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507    0.8600   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    1.0140   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    3.1459    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.0560    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    2.8938    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    2.7885   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.8608    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.0779   -1.1432 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
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 15 16  2  0
 16 17  1  0
 17 18  2  0
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 19 20  2  0
 20 21  1  0
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 22 23  1  0
 22 24  1  0
 22 25  1  0
  8 26  1  0
 26 27  1  0
 26 28  1  0
 20 15  1  0
 25 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 11 38  1  0
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 23 44  1  0
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 23 46  1  0
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 24 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Aminofuracarb	ChEBI
N-(((((2,3-Dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester	ChEBI
N-(((((2,3-Dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-b-alanine, ethyl ester	Generator
N-(((((2,3-Dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-β-alanine, ethyl ester	Generator
Ethyl N-(2,3-dihydro-2,2-dimethylbenzofuran-7-yloxycarbonyl(methyl)aminothio)-N-isopropyl-beta-alaninate	MeSH

Chemical Formula

C₂₀H₃₀N₂O₅S

Average Molecular Weight

410.528

Monoisotopic Molecular Weight

410.18754277

IUPAC Name

ethyl 3-{[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino)sulfanyl](propan-2-yl)amino}propanoate

Traditional Name

oncol

CAS Registry Number

Not Available

SMILES

CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C

InChI Identifier

InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3

InChI Key

FYZBOYWSHKHDMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Carbonic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbamate ester (CHEBI:3014 )
ethyl ester (CHEBI:3014 )
1-benzofurans (CHEBI:3014 )
Carbamate insecticides (C11073 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0248952)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0248952)

Agriculture

Pesticide

Carbamate insecticide (HMDB: HMDB0248952)

Biological role

Modulator

Inhibitor

EC 3.1.1.7 (acetylcholinesterase) inhibitor (HMDB: HMDB0248952)

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	3.88	ALOGPS
logP	3.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.31 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	107.91 m³·mol⁻¹	ChemAxon
Polarizability	45.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.824	30932474
DeepCCS	[M-H]-	187.467	30932474
DeepCCS	[M-2H]-	221.499	30932474
DeepCCS	[M+Na]+	196.728	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.5	32859911
AllCCS	[M+NH4]+	200.6	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	200.2	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	202.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benfuracarb	CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C	3513.5	Standard polar	33892256
Benfuracarb	CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C	2680.0	Standard non polar	33892256
Benfuracarb	CCOC(=O)CCN(SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2)C(C)C	2646.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benfuracarb GC-MS (Non-derivatized) - 70eV, Positive	splash10-024r-3619000000-64a5f35df00ed2fabe31	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benfuracarb GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01ox-3900000000-2e82d2d83aa70193d398	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 10V, Positive-QTOF	splash10-02t9-1913300000-a833ad59333a8012bb82	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 20V, Positive-QTOF	splash10-00xr-1900000000-56c79dc5db9211b8f7fc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 40V, Positive-QTOF	splash10-0umi-5900000000-73c3c9675ccc0cd03b4a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 10V, Positive-QTOF	splash10-0f6y-0910100000-98bbbb1ceb86c3bc8032	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 20V, Positive-QTOF	splash10-0fr5-2910000000-18f61b804123154b78bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 40V, Positive-QTOF	splash10-0900-5910000000-87ba221a1ccdcecaf69c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 10V, Negative-QTOF	splash10-0a4i-0014900000-15cd9bed244c4e321fd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 20V, Negative-QTOF	splash10-03dl-1910000000-17c9c8fac4e804eb100e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benfuracarb 40V, Negative-QTOF	splash10-0002-2900000000-461f86fc3490f73e1870	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

49560

KEGG Compound ID

C11073

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

3014

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1690941

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 Benfuracarb (HMDB0248952)

MOL for HMDB0248952 (Benfuracarb)

3D MOL for HMDB0248952 (Benfuracarb)

3D SDF for HMDB0248952 (Benfuracarb)

3D-SDF for HMDB0248952 (Benfuracarb)

PDB for HMDB0248952 (Benfuracarb)

3D PDB for HMDB0248952 (Benfuracarb)

SMILES for HMDB0248952 (Benfuracarb)

INCHI for HMDB0248952 (Benfuracarb)

Structure for HMDB0248952 (Benfuracarb)

3D Structure for HMDB0248952 (Benfuracarb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra