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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:26:48 UTC

Update Date

2021-09-26 23:05:11 UTC

HMDB ID

HMDB0252531

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Furaptra

Description

Furaptra, also known as mag-fura-2, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a significant number of articles have been published on Furaptra. This compound has been identified in human blood as reported by (PMID: 31557052 ). Furaptra is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Furaptra 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

  Mrv1652309112112272D          

 31 33  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.5989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -4.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -4.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -3.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0252531
     RDKit          3D
Furaptra
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.3626    0.1637   -3.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.5217   -4.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.8495   -5.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.6129   -3.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.2425   -2.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    0.2135   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.5737   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.5594   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    0.8405   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    0.6234    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    0.7947    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    1.1942    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.2239    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    0.8245    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    0.7119    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    0.3403    4.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4597    1.0106    3.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.5808    1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.2321    1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.1794    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.1812    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.1677   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.5375    0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -1.6704   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -2.8685    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -3.7952   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -3.0996    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    0.2019    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -0.5019    2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.7178    3.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -0.9773    3.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    0.9498   -6.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.1617   -4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.5920   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.8758   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    1.1665   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430    1.5081    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8462    1.2300    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -0.4741    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.9631   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -1.2956   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -3.9178    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    0.4528    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.2258    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246   -0.9778    4.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 22  6  1  0
 20  8  2  0
 18 11  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
 13 37  1  0
 17 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
 28 44  1  0
 31 45  1  0
M  END

  Mrv1652309112112272D          

 31 33  0  0  0  0            999 V2000
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    3.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1678   -2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -3.5989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -4.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -4.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -3.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252531

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COC1=C(C=C2OC(=CC2=C1)C1=NC=C(O1)C(O)=O)N(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N2O11/c21-14(22)5-20(6-15(23)24)9-3-10-8(1-11(9)29-7-16(25)26)2-12(30-10)17-19-4-13(31-17)18(27)28/h1-4H,5-7H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

> <INCHI_KEY>
PDURUKZNVHEHGO-UHFFFAOYSA-N

> <FORMULA>
C18H14N2O11

> <MOLECULAR_WEIGHT>
434.313

> <EXACT_MASS>
434.059759279

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41584788689836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-0.01906147600000016

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.529240830625133

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.350966922041832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.57248275460958

> <JCHEM_POLAR_SURFACE_AREA>
200.83999999999995

> <JCHEM_REFRACTIVITY>
106.86689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252531
     RDKit          3D
Furaptra
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.3626    0.1637   -3.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.5217   -4.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.8495   -5.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.6129   -3.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.2425   -2.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    0.2135   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.5737   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.5594   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    0.8405   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    0.6234    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    0.7947    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    1.1942    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.2239    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    0.8245    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    0.7119    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    0.3403    4.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4597    1.0106    3.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.5808    1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.2321    1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.1794    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.1812    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.1677   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.5375    0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -1.6704   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -2.8685    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -3.7952   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -3.0996    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    0.2019    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -0.5019    2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.7178    3.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -0.9773    3.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    0.9498   -6.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.1617   -4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.5920   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.8758   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    1.1665   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430    1.5081    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8462    1.2300    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -0.4741    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.9631   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -1.2956   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -3.9178    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    0.4528    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.2258    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246   -0.9778    4.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 22  6  1  0
 20  8  2  0
 18 11  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
 13 37  1  0
 17 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
 28 44  1  0
 31 45  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       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.348  -3.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.817  -3.977   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.190  -2.570   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.376   6.027   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.047  -5.311   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.673  -6.718   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.529  -7.748   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.195  -6.978   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.515  -5.472   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.788  -7.605   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.627  -9.136   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.458  -6.700   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8    1   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    4   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   24                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0252531
HETATM    1  O1  UNL     1      -4.363   0.164  -3.688  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.311   0.522  -4.275  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.358   0.850  -5.619  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.999   0.613  -3.590  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.142   0.243  -2.244  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.121   0.214  -1.327  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.155   0.574  -1.739  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.210   0.559  -0.853  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.560   0.840  -0.895  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.073   0.623   0.362  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.476   0.795   0.792  1.00  0.00           C  
HETATM   12  N1  UNL     1       5.515   1.194   0.044  1.00  0.00           N  
HETATM   13  C9  UNL     1       6.625   1.224   0.798  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.240   0.825   2.058  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.127   0.712   3.192  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.676   0.340   4.295  1.00  0.00           O  
HETATM   17  O5  UNL     1       8.460   1.011   3.063  1.00  0.00           O  
HETATM   18  O6  UNL     1       4.941   0.581   1.993  1.00  0.00           O  
HETATM   19  O7  UNL     1       2.073   0.232   1.113  1.00  0.00           O  
HETATM   20  C12 UNL     1       0.964   0.179   0.448  1.00  0.00           C  
HETATM   21  C13 UNL     1      -0.321  -0.181   0.854  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.373  -0.168  -0.026  1.00  0.00           C  
HETATM   23  N2  UNL     1      -2.727  -0.537   0.356  1.00  0.00           N  
HETATM   24  C15 UNL     1      -3.325  -1.670  -0.303  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.550  -2.868   0.463  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.246  -3.795  -0.074  1.00  0.00           O  
HETATM   27  O9  UNL     1      -3.078  -3.100   1.716  1.00  0.00           O  
HETATM   28  C17 UNL     1      -3.451   0.202   1.333  1.00  0.00           C  
HETATM   29  C18 UNL     1      -3.663  -0.502   2.597  1.00  0.00           C  
HETATM   30  O10 UNL     1      -2.695  -0.718   3.395  1.00  0.00           O  
HETATM   31  O11 UNL     1      -4.921  -0.977   3.010  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.217   0.950  -6.132  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.341  -0.162  -4.078  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.526   1.592  -3.745  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.372   0.876  -2.759  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.082   1.166  -1.766  1.00  0.00           H  
HETATM   37  H6  UNL     1       7.643   1.508   0.485  1.00  0.00           H  
HETATM   38  H7  UNL     1       8.846   1.230   2.156  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.467  -0.474   1.883  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.659  -1.963  -1.177  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.256  -1.296  -0.823  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.302  -3.918   2.270  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.495   0.453   0.950  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.009   1.226   1.488  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.125  -0.978   4.000  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   33   34
CONECT    5    6
CONECT    6    7    7   22
CONECT    7    8   35
CONECT    8    9   20   20
CONECT    9   10   10   36
CONECT   10   11   19
CONECT   11   12   12   18
CONECT   12   13
CONECT   13   14   14   37
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   17   38
CONECT   19   20
CONECT   20   21
CONECT   21   22   22   39
CONECT   22   23
CONECT   23   24   28
CONECT   24   25   40   41
CONECT   25   26   26   27
CONECT   27   42
CONECT   28   29   43   44
CONECT   29   30   30   31
CONECT   31   45
END

HMDB0252531
     RDKit          3D
Furaptra
 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.3626    0.1637   -3.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106    0.5217   -4.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.8495   -5.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9989    0.6129   -3.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417    0.2425   -2.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    0.2135   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551    0.5737   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.5594   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    0.8405   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    0.6234    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760    0.7947    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153    1.1942    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.2239    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    0.8245    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1272    0.7119    3.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    0.3403    4.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4597    1.0106    3.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.5808    1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.2321    1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.1794    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -0.1812    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -0.1677   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -0.5375    0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -1.6704   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -2.8685    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -3.7952   -0.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -3.0996    1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    0.2019    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -0.5019    2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.7178    3.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211   -0.9773    3.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    0.9498   -6.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -0.1617   -4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.5920   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.8758   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    1.1665   -1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6430    1.5081    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8462    1.2300    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -0.4741    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588   -1.9631   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -1.2956   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -3.9178    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946    0.4528    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    1.2258    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246   -0.9778    4.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 22  6  1  0
 20  8  2  0
 18 11  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
 13 37  1  0
 17 38  1  0
 21 39  1  0
 24 40  1  0
 24 41  1  0
 27 42  1  0
 28 43  1  0
 28 44  1  0
 31 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylate	HMDB
Mag-fura-2	MeSH
2-(2-(5-Carboxy)oxazole)-5-hydroxy-6-aminobenzofuran-N,N,O-triacetic acid	MeSH
Magfura-2	MeSH

Chemical Formula

C₁₈H₁₄N₂O₁₁

Average Molecular Weight

434.313

Monoisotopic Molecular Weight

434.059759279

IUPAC Name

2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid

Traditional Name

2-{6-[bis(carboxymethyl)amino]-5-(carboxymethoxy)-1-benzofuran-2-yl}-1,3-oxazole-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)COC1=C(C=C2OC(=CC2=C1)C1=NC=C(O1)C(O)=O)N(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C18H14N2O11/c21-14(22)5-20(6-15(23)24)9-3-10-8(1-11(9)29-7-16(25)26)2-12(30-10)17-19-4-13(31-17)18(27)28/h1-4H,5-7H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

InChI Key

PDURUKZNVHEHGO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Phenoxyacetate
Alpha-amino acid
Alpha-amino acid or derivatives
Benzofuran
Tertiary aliphatic/aromatic amine
Dialkylarylamine
2,5-disubstituted 1,3-oxazole
Alkyl aryl ether
Benzenoid
Furan
Azole
Oxazole
Heteroaromatic compound
Amino acid
Amino acid or derivatives
Tertiary amine
Carboxylic acid
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organic oxide
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.74	ALOGPS
logP	-0.019	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	200.84 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.87 m³·mol⁻¹	ChemAxon
Polarizability	40.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	195.435	30932474
DeepCCS	[M-H]-	193.077	30932474
DeepCCS	[M-2H]-	226.397	30932474
DeepCCS	[M+Na]+	201.626	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.9	32859911
AllCCS	[M+NH4]+	194.4	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furaptra	OC(=O)COC1=C(C=C2OC(=CC2=C1)C1=NC=C(O1)C(O)=O)N(CC(O)=O)CC(O)=O	4346.6	Standard polar	33892256
Furaptra	OC(=O)COC1=C(C=C2OC(=CC2=C1)C1=NC=C(O1)C(O)=O)N(CC(O)=O)CC(O)=O	3479.5	Standard non polar	33892256
Furaptra	OC(=O)COC1=C(C=C2OC(=CC2=C1)C1=NC=C(O1)C(O)=O)N(CC(O)=O)CC(O)=O	4005.7	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 - Furaptra GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ks-1009100000-e7d1190ba6b7fd963bb9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Furaptra GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaptra 10V, Negative-QTOF	splash10-002k-0009000000-e1af98643526b7831ff0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaptra 20V, Negative-QTOF	splash10-00vj-0009000000-d8435d109010c8a96169	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaptra 40V, Negative-QTOF	splash10-014m-3029000000-6870b423caabe74259cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaptra 10V, Positive-QTOF	splash10-00kr-0002900000-db05bdd3814945b2cddd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaptra 20V, Positive-QTOF	splash10-00kr-0009100000-1a42181904028f27a3f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furaptra 40V, Positive-QTOF	splash10-0uxs-0029000000-007b2b69d60b89522379	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110382

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123839

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 Furaptra (HMDB0252531)

MOL for HMDB0252531 (Furaptra)

3D MOL for HMDB0252531 (Furaptra)

3D SDF for HMDB0252531 (Furaptra)

3D-SDF for HMDB0252531 (Furaptra)

PDB for HMDB0252531 (Furaptra)

3D PDB for HMDB0252531 (Furaptra)

SMILES for HMDB0252531 (Furaptra)

INCHI for HMDB0252531 (Furaptra)

Structure for HMDB0252531 (Furaptra)

3D Structure for HMDB0252531 (Furaptra)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra