Showing metabocard for neopatulin (MMDBc0056212)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:19:41 UTC
Update Date2022-08-12 20:09:37 UTC
Metabolite IDMMDBc0056212
Metabolite Identification
Common Nameneopatulin
Descriptionneopatulin belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. neopatulin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on neopatulin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece8325168>


  Mrv1652306172222192D          

 11 12  0  0  0  0            999 V2000
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fece8325168>

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3D SDF for #<Metabolite:0x00007fece8325168>

  Mrv1652306172222192D          

 11 12  0  0  0  0            999 V2000
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056212

> <DATABASE_NAME>
MIME

> <SMILES>
OC1OCC2=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-6-2-5-4(3-10-6)1-7(9)11-5/h1-2,6,8H,3H2

> <INCHI_KEY>
ZGBMSNKHUHZKEP-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.7311578940611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one

> <JCHEM_LOGP>
-0.37724500566666697

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.215390912465704

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968765150661097

> <JCHEM_PKA_STRONGEST_BASIC>
-4.124661863080832

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
37.03480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-4H,6H-furo[3,2-c]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fece8325168>
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PDB for #<Metabolite:0x00007fece8325168>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.320  -1.303   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
CONECT    1    4    7                                                       
CONECT    2    5    6                                                       
CONECT    3    4   10                                                       
CONECT    4    1    3    5                                                  
CONECT    5    2    4   11                                                  
CONECT    6    2    8   10                                                  
CONECT    7    1    9   11                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    3    6                                                       
CONECT   11    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for #<Metabolite:0x00007fece8325168>
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SMILES for #<Metabolite:0x00007fece8325168>
OC1OCC2=CC(=O)OC2=C1
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INCHI for #<Metabolite:0x00007fece8325168>
InChI=1S/C7H6O4/c8-6-2-5-4(3-10-6)1-7(9)11-5/h1-2,6,8H,3H2
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Synonyms
ValueSource
3-Hydroxy-4,9-dioxabicyclo[4.3.0]nona-1,6-dien-8-oneChEBI
IsopatulinMeSH
Molecular FormulaC7H6O4
Average Mass154.121
Monoisotopic Mass154.026608673
IUPAC Name6-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one
Traditional Name6-hydroxy-4H,6H-furo[3,2-c]pyran-2-one
CAS Registry NumberNot Available
SMILES
OC1OCC2=CC(=O)OC2=C1
InChI Identifier
InChI=1S/C7H6O4/c8-6-2-5-4(3-10-6)1-7(9)11-5/h1-2,6,8H,3H2
InChI KeyZGBMSNKHUHZKEP-UHFFFAOYSA-N