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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:07:24 UTC

Update Date

2022-03-07 02:54:23 UTC

HMDB ID

HMDB0035174

Secondary Accession Numbers

HMDB35174

Metabolite Identification

Common Name

[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI

Description

[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241215482D          

 31 34  0  0  0  0            999 V2000
   -0.1601    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -0.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    3.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  6 23  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 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

HMDB0035174
     RDKit          3D
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.9952   -1.8592   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -2.0640   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -1.9907    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.2165    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -2.8410    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -1.1204   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -1.4765    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -2.8916    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -3.4918   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -4.8532   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -4.9787    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -3.7899    1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -0.4211    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.3886    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -1.4527    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.2974    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.6167    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    1.9248   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    3.1028    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    4.1919   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    3.6411   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.3489   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.7300    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    1.9483    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.2592   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    0.9913   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    2.4208   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    3.2697   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    4.5896   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    4.4564   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    3.2033    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -1.6246   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.1352   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -2.8468   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -3.0837   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -3.1479    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -3.0644   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -5.6088   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -5.8587    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.5055    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.4179    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    3.1803    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    5.2483    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    4.2620   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.4339   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    2.9821   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    5.4962   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    5.2932    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 25  6  1  0
 31 27  1  0
 12  8  1  0
 22 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END


  Mrv0541 02241215482D          

 31 34  0  0  0  0            999 V2000
   -0.1601    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -0.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4170   -0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4809    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468    1.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    3.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841   -2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9860   -2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  6 23  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 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>
HMDB0035174

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12+

> <INCHI_KEY>
WKLHCENPFNYZSQ-DARJFKRNSA-N

> <FORMULA>
C23H17NO7

> <MOLECULAR_WEIGHT>
419.3836

> <EXACT_MASS>
419.100501903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32898197126866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-5-(furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.362859787333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6292889398582733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7107344520470673

> <JCHEM_POLAR_SURFACE_AREA>
114.10000000000001

> <JCHEM_REFRACTIVITY>
111.94810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5E)-2-(furan-2-yl)-3-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-5-(furan-2-ylmethylidene)-4-oxopyrrol-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035174
     RDKit          3D
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.9952   -1.8592   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -2.0640   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -1.9907    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.2165    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -2.8410    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -1.1204   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -1.4765    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -2.8916    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -3.4918   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -4.8532   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -4.9787    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -3.7899    1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -0.4211    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.3886    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -1.4527    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.2974    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.6167    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    1.9248   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    3.1028    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    4.1919   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    3.6411   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.3489   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.7300    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    1.9483    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.2592   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    0.9913   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    2.4208   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    3.2697   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    4.5896   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    4.4564   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    3.2033    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -1.6246   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.1352   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -2.8468   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -3.0837   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -3.1479    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -3.0644   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -5.6088   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -5.8587    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.5055    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.4179    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    3.1803    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    5.2483    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    4.2620   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.4339   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    2.9821   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    5.4962   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    5.2932    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 25  6  1  0
 31 27  1  0
 12  8  1  0
 22 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  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      -0.299   0.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.240   0.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.715  -0.927   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.468  -1.830   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.778  -0.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.177  -1.404   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.243  -1.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.387  -0.371   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.223   1.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.631   1.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.667   0.642   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.898  -0.699   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.202   1.789   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.146   1.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.146   3.318   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.610   1.302   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.754   2.330   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.812   4.087   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.655   5.618   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.850   5.942   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.625   4.608   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.599   3.459   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.654  -2.869   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.193  -2.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.667  -1.404   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.421  -0.501   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.204  -3.315   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.650  -3.841   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.324  -4.762   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.668  -5.942   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.841  -5.029   0.000  0.00  0.00           O+0
CONECT    1    2    5   13                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5   27                                                  
CONECT    5    1    4    7                                                  
CONECT    6    3   23   26                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    8   11                                                       
CONECT   13    1                                                            
CONECT   14    2   15   16                                                  
CONECT   15   14   18                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   18   21                                                       
CONECT   23    6   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26    6   25                                                       
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0035174
HETATM    1  C1  UNL     1      -2.995  -1.859  -1.393  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.188  -2.064  -0.149  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.054  -1.991   1.072  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.831  -1.217   2.025  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.150  -2.841   1.112  1.00  0.00           O  
HETATM    6  N1  UNL     1      -1.070  -1.120  -0.022  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.305  -1.476   0.293  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.661  -2.892   0.315  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.623  -3.492  -0.460  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.636  -4.853  -0.128  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.666  -4.979   0.841  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.112  -3.790   1.074  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.093  -0.421   0.342  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.514  -0.389   0.662  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.132  -1.453   1.537  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.436  -2.297   2.071  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.294   0.617   0.491  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.091   1.925  -0.037  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.255   3.103   0.719  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.006   4.192  -0.090  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.698   3.641  -1.317  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.759   2.349  -1.236  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.248   0.730   0.070  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.448   1.948   0.013  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.144   0.259  -0.168  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.204   0.991  -0.390  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.176   2.421  -0.535  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.466   3.270  -1.342  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.831   4.590  -1.062  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.780   4.456  -0.063  1.00  0.00           C  
HETATM   31  O7  UNL     1      -2.957   3.203   0.219  1.00  0.00           O  
HETATM   32  H1  UNL     1      -4.030  -1.625  -1.152  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.476  -1.135  -2.058  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.039  -2.847  -1.962  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.774  -3.084  -0.147  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.606  -3.148   0.260  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.282  -3.064  -1.204  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.271  -5.609  -0.550  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.343  -5.859   1.375  1.00  0.00           H  
HETATM   40  H9  UNL     1       4.192  -1.505   1.717  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.377   0.418   0.820  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.528   3.180   1.762  1.00  0.00           H  
HETATM   43  H12 UNL     1       3.034   5.248   0.138  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.450   4.262  -2.184  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.162   0.434  -0.450  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.758   2.982  -2.082  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.470   5.496  -1.507  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.292   5.293   0.407  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    6   35
CONECT    3    4    4    5
CONECT    5   36
CONECT    6    7   25
CONECT    7    8   13   13
CONECT    8    9    9   12
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   39
CONECT   13   14   23
CONECT   14   15   17   17
CONECT   15   16   16   40
CONECT   17   18   41
CONECT   18   19   19   22
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   44
CONECT   23   24   24   25
CONECT   25   26   26
CONECT   26   27   45
CONECT   27   28   28   31
CONECT   28   29   46
CONECT   29   30   30   47
CONECT   30   31   48
END

HMDB0035174
     RDKit          3D
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.9952   -1.8592   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879   -2.0640   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0539   -1.9907    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.2165    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -2.8410    1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -1.1204   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -1.4765    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -2.8916    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -3.4918   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -4.8532   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -4.9787    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1119   -3.7899    1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -0.4211    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.3886    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -1.4527    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357   -2.2974    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.6167    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    1.9248   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    3.1028    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    4.1919   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    3.6411   -1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    2.3489   -1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485    0.7300    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    1.9483    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    0.2592   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    0.9913   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    2.4208   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662    3.2697   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    4.5896   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    4.4564   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    3.2033    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -1.6246   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.1352   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -2.8468   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -3.0837   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057   -3.1479    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815   -3.0644   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -5.6088   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -5.8587    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -1.5055    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.4179    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    3.1803    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    5.2483    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    4.2620   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1625    0.4339   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    2.9821   -2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4703    5.4962   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    5.2932    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 13 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 25  6  1  0
 31 27  1  0
 12  8  1  0
 22 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  5 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetate, 9ci	Generator
4-Hydroxy-N-(2-diethylaminoethyl)benzamide	HMDB
N-(2-(diethylamino)Ethyl)-4-hydroxybenzamide hydrochloride	HMDB
P-Hydroxy-N-(2-diethylaminoethyl)benzamide hydrochloride	HMDB
2-[(2E)-5-(Furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-[(furan-2-yl)methylidene]-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoate	Generator

Chemical Formula

C₂₃H₁₇NO₇

Average Molecular Weight

419.3836

Monoisotopic Molecular Weight

419.100501903

IUPAC Name

2-[(2E)-5-(furan-2-yl)-4-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-(furan-2-ylmethylidene)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]propanoic acid

Traditional Name

2-[(5E)-2-(furan-2-yl)-3-[(1E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-5-(furan-2-ylmethylidene)-4-oxopyrrol-1-yl]propanoic acid

CAS Registry Number

198414-08-3

SMILES

CC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O

InChI Identifier

InChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12+

InChI Key

WKLHCENPFNYZSQ-DARJFKRNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alanine and derivatives

Alternative Parents

Substituents

Alanine or derivatives
Alpha-amino acid
Alpha,beta-unsaturated aldehyde
Enal
Furan
Pyrroline
Vinylogous amide
Heteroaromatic compound
Amino acid
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Oxacycle
Carboxylic acid
Enamine
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organopnictogen compound
Aldehyde
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035174)
Cell membrane (HMDB: HMDB0035174)

Source

Exogenous

Exogenous (HMDB: HMDB0035174)

Food

Food (HMDB: HMDB0035174)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035174)

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
Water Solubility	0.023 g/L	ALOGPS
logP	3.29	ALOGPS
logP	2.36	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	114.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.95 m³·mol⁻¹	ChemAxon
Polarizability	41.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.254	30932474
DeepCCS	[M-H]-	202.859	30932474
DeepCCS	[M-2H]-	235.741	30932474
DeepCCS	[M+Na]+	211.223	30932474
AllCCS	[M+H]+	201.4	32859911
AllCCS	[M+H-H2O]+	198.5	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	201.7	32859911
AllCCS	[M+HCOO]-	201.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.99 minutes	32390414
Predicted by Siyang on May 30, 2022	14.4331 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	31.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2007.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	320.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	191.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	186.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	128.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	460.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	658.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	148.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1208.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	512.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1481.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	412.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	317.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	141.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	32.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI	CC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O	5879.4	Standard polar	33892256
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI	CC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O	3103.0	Standard non polar	33892256
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI	CC(N1\C(=C\C2=CC=CO2)C(=O)C(\C(C=O)=C/C2=CC=CO2)=C1C1=CC=CO1)C(O)=O	3444.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI,1TMS,isomer #1	CC(C(=O)O[Si](C)(C)C)N1C(C2=CC=CO2)=C(/C(C=O)=C\C2=CC=CO2)C(=O)/C1=C\C1=CC=CO1	3671.4	Semi standard non polar	33892256
[3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI,1TBDMS,isomer #1	CC(C(=O)O[Si](C)(C)C(C)(C)C)N1C(C2=CC=CO2)=C(/C(C=O)=C\C2=CC=CO2)C(=O)/C1=C\C1=CC=CO1	3910.2	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 - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-4149100000-bb0d8893300f4a312258	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9327500000-d6df714ac43a931a4889	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 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 - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 10V, Positive-QTOF	splash10-00di-0009800000-1f54973bdf1ea604d5d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 20V, Positive-QTOF	splash10-00di-2129100000-cd1cf8d7efbc24e98b6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 40V, Positive-QTOF	splash10-0a4i-2129000000-da317b6ccee2673e4f98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 10V, Negative-QTOF	splash10-014i-0002900000-619a806b7833bca918bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 20V, Negative-QTOF	splash10-0v4j-2194200000-c5d437d80acf86fdf486	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 40V, Negative-QTOF	splash10-00rf-9343000000-dfbe802e6925d43977e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 10V, Negative-QTOF	splash10-01b9-0009800000-e1fcc41ce51a5eff8deb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 20V, Negative-QTOF	splash10-0005-0009000000-ccf153c7703c891eb1ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 40V, Negative-QTOF	splash10-014l-0019000000-5bd9b8c892ce4a32df87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 10V, Positive-QTOF	splash10-00di-0000900000-920f9e6e9922687d5a0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 20V, Positive-QTOF	splash10-00di-0009300000-6d8ca177115c6a7900bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI 40V, Positive-QTOF	splash10-0pb9-1029000000-4e53cc76a5353b8f1205	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB013814

KNApSAcK ID

Not Available

Chemspider ID

35013864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59441520

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for [3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI (HMDB0035174)

MOL for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

3D MOL for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

3D SDF for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

3D-SDF for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

PDB for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

3D PDB for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

SMILES for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

INCHI for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

Structure for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

3D Structure for HMDB0035174 ([3-[1-Formyl-2-(2-furanyl)ethenyl]]-2-(2-furanyl)-5-(2-furanylmethylene)-4,5-dihydro-a-methyl-4-oxo-1H-pyrrole-1-acetic acid, 9CI)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra