Hmdb loader

Showing metabocard for (Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one (HMDB0030646)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:09 UTC
Update Date2023-02-21 17:19:39 UTC
HMDB IDHMDB0030646
Secondary Accession Numbers
  • HMDB30646
Metabolite Identification
Common Name(Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one
Description(Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Based on a literature review very few articles have been published on (Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one.
Structure
Data?1676999979
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030646 ((Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one)

  Mrv0541 05061305242D          

 15 16  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289   -1.6500    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
    2.1434   -0.4125    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
    2.1434   -1.2375    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030646 ((Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one)

HMDB0030646
     RDKit          3D
(Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one
 27 28  0  0  0  0  0  0  0  0999 V2000
    4.1197    0.5111   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.5219    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.7998    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.4742    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -1.1000    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    0.1687    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.3955    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    1.6690   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.8268   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    0.7698   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -0.5048   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.6711   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -1.9238    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -2.8889   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -2.0892    0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.3552   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -0.4739   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    0.5002   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.3913    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.5480   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -1.2406    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.4832    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    1.0594    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    2.5226    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    2.8345   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    0.9334   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -1.3581   -0.4768 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  5  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0030646 ((Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one)

  Mrv0541 05061305242D          

 15 16  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    1.4289   -1.6500    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
    2.1434   -0.4125    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
    2.1434   -1.2375    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030646

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C1=CC2=CC=CC=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3/b7-3-

> <INCHI_KEY>
DHKBMMCQVXFEJY-CLTKARDFSA-N

> <FORMULA>
C13H12O2

> <MOLECULAR_WEIGHT>
200.2332

> <EXACT_MASS>
200.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.994552155876594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1Z)-but-1-en-1-yl]-1H-isochromen-1-one

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.4611085696666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0434144782194705

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.99370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1Z)-but-1-en-1-yl]isochromen-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030646 ((Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one)

HMDB0030646
     RDKit          3D
(Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one
 27 28  0  0  0  0  0  0  0  0999 V2000
    4.1197    0.5111   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    0.5219    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -0.7998    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.4742    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -1.1000    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    0.1687    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.3955    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9348    1.6690   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766    1.8268   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    0.7698   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -0.5048   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -0.6711   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -1.9238    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -2.8889   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117   -2.0892    0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    1.3552   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741   -0.4739   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    0.5002   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    1.3913    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.5480   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8052   -1.2406    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -2.4832    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    1.0594    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    2.5226    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    2.8345   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    0.9334   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -1.3581   -0.4768 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  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15  5  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0030646 ((Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one)

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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4   10                                                       
CONECT    7    3   11                                                       
CONECT    8    5   12                                                       
CONECT    9   10   11                                                       
CONECT   10    6    9   12                                                  
CONECT   11    7    9   15                                                  
CONECT   12    8   10   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0030646 ((Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one)

COMPND    HMDB0030646
HETATM    1  C1  UNL     1       4.120   0.511  -0.784  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.812   0.522   0.098  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.816  -0.800   0.739  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.724  -1.474   0.936  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.375  -1.100   0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.104   0.169   0.449  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.450   0.395   0.120  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.935   1.669  -0.050  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.277   1.827  -0.376  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.127   0.770  -0.532  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.645  -0.505  -0.362  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.299  -0.671  -0.035  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.758  -1.924   0.147  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.570  -2.889  -0.002  1.00  0.00           O  
HETATM   15  O2  UNL     1      -0.512  -2.089   0.449  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.089   1.355  -1.479  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.074  -0.474  -1.287  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.960   0.500  -0.086  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.885   1.391   0.710  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.994   0.548  -0.686  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.805  -1.241   1.071  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.872  -2.483   1.430  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.504   1.059   0.621  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.279   2.523   0.068  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.632   2.834  -0.503  1.00  0.00           H  
HETATM   26  H11 UNL     1      -5.160   0.933  -0.784  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.285  -1.358  -0.477  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6    6   15
CONECT    6    7   23
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   14   14   15
END
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SMILES for HMDB0030646 ((Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one)

CC\C=C/C1=CC2=CC=CC=C2C(=O)O1
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INCHI for HMDB0030646 ((Z)-3-(1-Butenyl)-1H-2-benzopyran-1-one)

InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3/b7-3-
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SynonymsNot Available
Chemical FormulaC13H12O2
Average Molecular Weight200.2332
Monoisotopic Molecular Weight200.083729628
IUPAC Name3-[(1Z)-but-1-en-1-yl]-1H-isochromen-1-one
Traditional Name3-[(1Z)-but-1-en-1-yl]isochromen-1-one
CAS Registry Number63898-24-8
SMILES
CC\C=C/C1=CC2=CC=CC=C2C(=O)O1
InChI Identifier
InChI=1S/C13H12O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h3-9H,2H2,1H3/b7-3-
InChI KeyDHKBMMCQVXFEJY-CLTKARDFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsocoumarins and derivatives
Sub ClassNot Available
Direct ParentIsocoumarins and derivatives
Alternative Parents
Substituents
  • Isocoumarin
  • 2-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
  • Membrane
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 IDFDB002551
KNApSAcK IDNot Available
Chemspider ID10232900
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21602037
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.. .