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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:12:38 UTC

Update Date

2021-09-26 23:01:34 UTC

HMDB ID

HMDB0250227

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester

Description

ethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate, also known as CGP 28 392, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on ethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 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


  Mrv1652309112109122D          

 26 28  0  0  0  0            999 V2000
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END

HMDB0250227
     RDKit          3D
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluorometho...
 43 45  0  0  0  0  0  0  0  0999 V2000
    3.0444   -3.0239    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -2.0769   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.8052   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.6149    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -1.6346   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.6568    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.7090    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    1.6056    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    3.0159    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    3.2098    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    2.1591    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    2.6240    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.9318   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    3.9887    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    4.4301    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.7563    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.0383   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    0.3356   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -0.4181   -2.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.6006   -2.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.0084   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -1.2187   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -1.6428    1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -2.7801    1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -3.5325    2.2496 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -2.4646    2.6800 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -2.4515    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -3.4920    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -3.8265    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -2.5130   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -2.0131   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    1.3162   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.6378    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    1.0111    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    3.8618    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    5.2615    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    4.6952    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.3588    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    1.2728   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.0800   -3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -2.2076   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.9257   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -3.4690    0.9925 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 16  6  1  0
 22 17  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
M  END


  Mrv1652309112109122D          

 26 28  0  0  0  0            999 V2000
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250227

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC=C1OC(F)F)C(=O)OC2

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3

> <INCHI_KEY>
CBPBJKQTVKFOOQ-UHFFFAOYSA-N

> <FORMULA>
C18H17F2NO5

> <MOLECULAR_WEIGHT>
365.333

> <EXACT_MASS>
365.107478977

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.14798332010792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.473072126999999

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.300567226662032

> <JCHEM_PKA_STRONGEST_BASIC>
-5.128023826750439

> <JCHEM_POLAR_SURFACE_AREA>
73.86

> <JCHEM_REFRACTIVITY>
89.34310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-1H,4H,7H-furo[3,4-b]pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250227
     RDKit          3D
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluorometho...
 43 45  0  0  0  0  0  0  0  0999 V2000
    3.0444   -3.0239    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -2.0769   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.8052   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.6149    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -1.6346   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.6568    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.7090    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    1.6056    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    3.0159    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    3.2098    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    2.1591    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    2.6240    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.9318   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    3.9887    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    4.4301    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.7563    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.0383   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    0.3356   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -0.4181   -2.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.6006   -2.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.0084   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -1.2187   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -1.6428    1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -2.7801    1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -3.5325    2.2496 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -2.4646    2.6800 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -2.4515    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -3.4920    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -3.8265    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -2.5130   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -2.0131   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    1.3162   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.6378    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    1.0111    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    3.8618    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    5.2615    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    4.6952    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.3588    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    1.2728   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.0800   -3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -2.2076   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.9257   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -3.4690    0.9925 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 16  6  1  0
 22 17  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  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      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.925   3.613   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.496   5.629   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0      10.259   5.923   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       8.925   8.233   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.591   1.303   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   11                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   10   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    9                                                       
CONECT   26    7                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0250227
HETATM    1  C1  UNL     1       3.044  -3.024   0.838  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.473  -2.077  -0.260  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.914  -0.805  -0.028  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.559  -0.615   0.032  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.845  -1.635  -0.130  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.883   0.657   0.266  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.661   1.709   0.421  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.163   1.606   0.370  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.114   3.016   0.570  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.283   3.210   0.544  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.044   2.159   0.377  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.436   2.624   0.182  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.468   1.932  -0.011  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.432   3.989   0.244  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.145   4.430   0.674  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.593   0.756   0.384  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.328  -0.038  -0.622  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.415   0.336  -1.946  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.070  -0.418  -2.894  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.668  -1.601  -2.512  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.599  -2.008  -1.181  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.927  -1.219  -0.244  1.00  0.00           C  
HETATM   23  O5  UNL     1      -1.882  -1.643   1.050  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.415  -2.780   1.631  1.00  0.00           C  
HETATM   25  F1  UNL     1      -1.407  -3.532   2.250  1.00  0.00           F  
HETATM   26  F2  UNL     1      -3.293  -2.465   2.680  1.00  0.00           F  
HETATM   27  H1  UNL     1       2.946  -2.452   1.770  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.096  -3.492   0.539  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.808  -3.826   1.012  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.102  -2.513  -1.226  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.577  -2.013  -0.347  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.534   1.316  -0.626  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.606   2.638   0.532  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.577   1.011   1.193  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.740   3.862   0.701  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.792   5.261   0.054  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.270   4.695   1.752  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.881   0.359   1.395  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.951   1.273  -2.289  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.114  -0.080  -3.938  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.190  -2.208  -3.253  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.077  -2.926  -0.946  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.962  -3.469   0.993  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   16
CONECT    7    8    9
CONECT    8   32   33   34
CONECT    9   10   35
CONECT   10   11   11   15
CONECT   11   12   16
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   36   37
CONECT   16   17   38
CONECT   17   18   18   22
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   41
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   24
CONECT   24   25   26   43
END

HMDB0250227
     RDKit          3D
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluorometho...
 43 45  0  0  0  0  0  0  0  0999 V2000
    3.0444   -3.0239    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -2.0769   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.8052   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.6149    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448   -1.6346   -0.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.6568    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.7090    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1632    1.6056    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    3.0159    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2827    3.2098    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    2.1591    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    2.6240    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    1.9318   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    3.9887    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    4.4301    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    0.7563    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -0.0383   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    0.3356   -1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0702   -0.4181   -2.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.6006   -2.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.0084   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266   -1.2187   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -1.6428    1.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -2.7801    1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -3.5325    2.2496 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -2.4646    2.6800 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463   -2.4515    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -3.4920    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082   -3.8265    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -2.5130   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -2.0131   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    1.3162   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059    2.6378    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    1.0111    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    3.8618    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    5.2615    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    4.6952    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    0.3588    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    1.2728   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -0.0800   -3.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -2.2076   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.9257   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -3.4690    0.9925 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 16  6  1  0
 22 17  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CGP 28 392	Kegg
Ethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylic acid	Generator
Furo(3,4-b)pyridine-3-carboxylate, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester	Generator
2-Methyl-3-methoxycarbonyl-4-(2'-difluoromethoxyphenyl)-5-oxo-1,4,5,7-tetrahydrofuro(3,4-b)pyridine	MeSH
CGP 28392, (+-)-Isomer	MeSH

Chemical Formula

C₁₈H₁₇F₂NO₅

Average Molecular Weight

365.333

Monoisotopic Molecular Weight

365.107478977

IUPAC Name

ethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-1H,4H,5H,7H-furo[3,4-b]pyridine-3-carboxylate

Traditional Name

ethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-oxo-1H,4H,7H-furo[3,4-b]pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC=C1OC(F)F)C(=O)OC2

InChI Identifier

InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3

InChI Key

CBPBJKQTVKFOOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Dihydropyridine
Monocyclic benzene moiety
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Secondary aliphatic amine
Oxacycle
Azacycle
Enamine
Organoheterocyclic compound
Secondary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Alkyl halide
Organic oxide
Alkyl fluoride
Carbonyl group
Organic oxygen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:34600 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.97	ALOGPS
logP	2.47	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.34 m³·mol⁻¹	ChemAxon
Polarizability	34.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.227	30932474
DeepCCS	[M-H]-	175.869	30932474
DeepCCS	[M-2H]-	210.071	30932474
DeepCCS	[M+Na]+	185.314	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	179.6	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester	CCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC=C1OC(F)F)C(=O)OC2	3981.7	Standard polar	33892256
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester	CCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC=C1OC(F)F)C(=O)OC2	2580.5	Standard non polar	33892256
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester	CCOC(=O)C1=C(C)NC2=C(C1C1=CC=CC=C1OC(F)F)C(=O)OC2	2676.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C2=C(C(=O)OC2)C1C1=CC=CC=C1OC(F)F	2514.9	Semi standard non polar	33892256
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C2=C(C(=O)OC2)C1C1=CC=CC=C1OC(F)F	2467.8	Standard non polar	33892256
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C2=C(C(=O)OC2)C1C1=CC=CC=C1OC(F)F	3318.3	Standard polar	33892256
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C2=C(C(=O)OC2)C1C1=CC=CC=C1OC(F)F	2692.0	Semi standard non polar	33892256
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C2=C(C(=O)OC2)C1C1=CC=CC=C1OC(F)F	2658.0	Standard non polar	33892256
Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C2=C(C(=O)OC2)C1C1=CC=CC=C1OC(F)F	3351.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h03-5096000000-9600b33ab3329e8a074a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 10V, Positive-QTOF	splash10-00xr-0009000000-7498455eff154fd08a9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 20V, Positive-QTOF	splash10-00di-0139000000-62a9508336d40bc38e12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 40V, Positive-QTOF	splash10-000i-1393000000-5219e7a918ac5b30e191	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 10V, Negative-QTOF	splash10-03di-0009000000-6ffef8ea726e9ff1c816	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 20V, Negative-QTOF	splash10-03xu-2139000000-7f7bf8e197f11e8337bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester 40V, Negative-QTOF	splash10-0006-2391000000-3004a5f998df85a41d9e	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

110399

KEGG Compound ID

C13761

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123861

PDB ID

Not Available

ChEBI ID

34600

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 Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester (HMDB0250227)

MOL for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

3D MOL for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

3D SDF for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

3D-SDF for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

PDB for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

3D PDB for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

SMILES for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

INCHI for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

Structure for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

3D Structure for HMDB0250227 (Furo(3,4-b)pyridine-3-carboxylic acid, 1,4,5,7-tetrahydro-4-(2-(difluoromethoxy)phenyl)-2-methyl-5-oxo-, ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra