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Showing metabocard for 5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol (HMDB0040045)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:35:29 UTC
Update Date2023-02-21 17:27:30 UTC
HMDB IDHMDB0040045
Secondary Accession Numbers
  • HMDB40045
Metabolite Identification
Common Name5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol
Description5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040045 (5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol)

  Mrv0541 05061311352D          

 13 14  0  0  0  0            999 V2000
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for HMDB0040045 (5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol)

HMDB0040045
     RDKit          3D
5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol
 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.0063    1.7369    0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.8859   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    0.1363   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -1.1320   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -1.4120   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.3022   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.0343   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -0.1817   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -0.7680    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -0.5471    1.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    0.1941    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    0.1243   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.5812   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    2.6852   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    0.1364   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    1.4347   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -1.8047    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -2.3084   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.4929   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -1.3090    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -0.2412    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    1.2478    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.0354   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.7191   -0.9077 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13  3  1  0
 12  8  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
M  END
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3D SDF for HMDB0040045 (5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol)

  Mrv0541 05061311352D          

 13 14  0  0  0  0            999 V2000
   -0.0953    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    3.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    4.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697    0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223    4.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  1  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  2  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040045

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C(O1)\C=C1\CCN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2/b8-5-

> <INCHI_KEY>
JOWOWIZUAITHGQ-YVMONPNESA-N

> <FORMULA>
C10H11NO2

> <MOLECULAR_WEIGHT>
177.1998

> <EXACT_MASS>
177.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.10986306931745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(4Z)-3,4-dihydro-2H-pyrrol-4-ylidenemethyl]furan-2-yl}methanol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.34872319333333335

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775043905179203

> <JCHEM_PKA_STRONGEST_BASIC>
6.389169431678977

> <JCHEM_POLAR_SURFACE_AREA>
45.730000000000004

> <JCHEM_REFRACTIVITY>
50.7981

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(3Z)-4,5-dihydropyrrol-3-ylidenemethyl]furan-2-yl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040045 (5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol)

HMDB0040045
     RDKit          3D
5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol
 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.0063    1.7369    0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    0.8859   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    0.1363   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -1.1320   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825   -1.4120   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -0.3022   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.0343   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -0.1817   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -0.7680    1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -0.5471    1.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    0.1941    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    0.1243   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.5812   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    2.6852   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    0.1364   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    1.4347   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -1.8047    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -2.3084   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.4929   -2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664   -1.3090    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223   -0.2412    1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    1.2478    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.0354   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -0.7191   -0.9077 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13  3  1  0
 12  8  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 11 22  1  0
 12 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0040045 (5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.178   4.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.298   5.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.767   0.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.736  -0.911   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.623   2.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.490   1.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.948   8.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.997   1.567   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.718   4.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.948   6.590   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.329  -0.285   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -2.282   8.900   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.194   5.684   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   10                                                       
CONECT    3    4    8                                                       
CONECT    4    3   11                                                       
CONECT    5    8    9                                                       
CONECT    6    8   11                                                       
CONECT    7   10   12                                                       
CONECT    8    3    5    6                                                  
CONECT    9    1    5   13                                                  
CONECT   10    2    7   13                                                  
CONECT   11    4    6                                                       
CONECT   12    7                                                            
CONECT   13    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0040045 (5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol)

COMPND    HMDB0040045
HETATM    1  O1  UNL     1      -4.006   1.737   0.158  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.909   0.886  -0.968  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.614   0.136  -0.787  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.447  -1.132  -0.289  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.082  -1.412  -0.304  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.479  -0.302  -0.811  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.909   0.034  -1.075  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.880  -0.182  -0.211  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.760  -0.768   1.115  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.839  -0.547   1.774  1.00  0.00           N  
HETATM   11  C9  UNL     1       3.810   0.194   1.020  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.341   0.124  -0.402  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.447   0.581  -1.078  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.130   2.685  -0.124  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.731   0.136  -0.832  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.949   1.435  -1.917  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.197  -1.805   0.056  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.586  -2.308  -0.000  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.222   0.493  -2.023  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.866  -1.309   1.480  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.822  -0.241   1.176  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.767   1.248   1.419  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.509   1.035  -0.972  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.851  -0.719  -0.908  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3   15   16
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   13
CONECT    7    8    8   19
CONECT    8    9   12
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   12   21   22
CONECT   12   23   24
END
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SMILES for HMDB0040045 (5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol)

OCC1=CC=C(O1)\C=C1\CCN=C1
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INCHI for HMDB0040045 (5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol)

InChI=1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2/b8-5-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-[5-(Hydroxymethyl)furfurylidene]-1-pyrrolineHMDB
Chemical FormulaC10H11NO2
Average Molecular Weight177.1998
Monoisotopic Molecular Weight177.078978601
IUPAC Name{5-[(4Z)-3,4-dihydro-2H-pyrrol-4-ylidenemethyl]furan-2-yl}methanol
Traditional Name{5-[(3Z)-4,5-dihydropyrrol-3-ylidenemethyl]furan-2-yl}methanol
CAS Registry NumberNot Available
SMILES
OCC1=CC=C(O1)\C=C1\CCN=C1
InChI Identifier
InChI=1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2/b8-5-
InChI KeyJOWOWIZUAITHGQ-YVMONPNESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Furan
  • Pyrroline
  • Heteroaromatic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Oxacycle
  • Alcohol
  • Aromatic alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Imine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019732
KNApSAcK IDNot Available
Chemspider ID30777402
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752775
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .