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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:44:34 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041097

Secondary Accession Numbers

HMDB41097

Metabolite Identification

Common Name

(E)-Antibiotic BE 23372M

Description

(E)-Antibiotic BE 23372M belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3 (E)-Antibiotic BE 23372M has been detected, but not quantified in, fats and oils. This could make (e)-antibiotic be 23372M a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Antibiotic BE 23372M.

Structure

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

HMDB0041097
     RDKit          3D
(E)-Antibiotic BE 23372M
 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.5009   -1.7229    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -1.0125    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.2996    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -0.2867   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.2488   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2545    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -1.2029    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.1361   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814   -0.0181   -0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    0.8683   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.9633   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.8204   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.6397   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.2588   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    0.8886   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.4190   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.7946   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -1.1491   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.4039   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905   -0.2767    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    0.9503    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.8833    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.2836    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -2.0912    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -2.0040    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -0.7173   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.7228   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    1.6337   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    1.5473   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.8513   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -1.4643   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -3.2014    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -0.5508    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500    1.8504    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    2.2544    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14  2  1  0
 23 16  1  0
 12  5  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
 22 34  1  0
 23 35  1  0
M  END


  Mrv0541 05061312232D          

 23 25  0  0  0  0            999 V2000
   -0.0459   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -5.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -3.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  2  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041097

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O6/c18-12-4-9(5-13(19)8-12)3-11-7-16(23-17(11)22)10-1-2-14(20)15(21)6-10/h1-8,18-21H/b11-3-

> <INCHI_KEY>
NKCVEROYQKLTRJ-JYOAFUTRSA-N

> <FORMULA>
C17H12O6

> <MOLECULAR_WEIGHT>
312.2736

> <EXACT_MASS>
312.063388116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54624706066986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,5-dihydroxyphenyl)methylidene]-2,3-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.675053553333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.327360872731022

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.718268232216904

> <JCHEM_PKA_STRONGEST_BASIC>
-5.679174643063072

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
84.15429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,5-dihydroxyphenyl)methylidene]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041097
     RDKit          3D
(E)-Antibiotic BE 23372M
 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.5009   -1.7229    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -1.0125    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.2996    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -0.2867   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.2488   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2545    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -1.2029    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.1361   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814   -0.0181   -0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    0.8683   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.9633   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.8204   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.6397   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.2588   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    0.8886   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.4190   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.7946   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -1.1491   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.4039   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905   -0.2767    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    0.9503    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.8833    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.2836    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -2.0912    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -2.0040    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -0.7173   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.7228   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    1.6337   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    1.5473   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.8513   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -1.4643   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -3.2014    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -0.5508    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500    1.8504    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    2.2544    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14  2  1  0
 23 16  1  0
 12  5  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
 22 34  1  0
 23 35  1  0
M  END

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      -0.086  -7.448   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.819  -8.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.135  -0.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.468   1.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.072  -5.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.111  -3.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.541  -6.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.135  -2.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.351  -8.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.978  -7.126   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.365  -4.795   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.380  -3.330   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.469  -0.885   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.802   3.735   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.256  -9.778   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.509  -6.965   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.845  -2.854   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.905  -4.795   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1   14                                                       
CONECT    3    9   11                                                       
CONECT    4    9   12                                                       
CONECT    5    9   13                                                       
CONECT    6   10   15                                                       
CONECT    7   11   16                                                       
CONECT    8   12   13                                                       
CONECT    9    3    4    5                                                  
CONECT   10    1    6   16                                                  
CONECT   11    3    7   17                                                  
CONECT   12    4    8   18                                                  
CONECT   13    5    8   19                                                  
CONECT   14    2   15   20                                                  
CONECT   15    6   14   21                                                  
CONECT   16    7   10   23                                                  
CONECT   17   11   22   23                                                  
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   17                                                            
CONECT   23   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0041097
HETATM    1  O1  UNL     1      -1.501  -1.723   0.891  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.563  -1.012   0.442  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.813  -1.300   0.515  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.542  -0.287  -0.082  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.001  -0.249  -0.191  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.800  -1.255   0.303  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.185  -1.203   0.197  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.806  -0.136  -0.410  1.00  0.00           C  
HETATM    9  O3  UNL     1       7.181  -0.018  -0.552  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.997   0.868  -0.903  1.00  0.00           C  
HETATM   11  O4  UNL     1       5.610   1.963  -1.525  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.626   0.820  -0.799  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.720   0.640  -0.539  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.661   0.259  -0.248  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.774   0.889  -0.543  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.108   0.419  -0.237  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.644  -0.795  -0.581  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.934  -1.149  -0.193  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.401  -2.404  -0.585  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.690  -0.277   0.545  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.188   0.950   0.908  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.922   1.883   1.663  1.00  0.00           O  
HETATM   23  C17 UNL     1      -3.915   1.284   0.518  1.00  0.00           C  
HETATM   24  H1  UNL     1       3.329  -2.091   0.777  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.818  -2.004   0.590  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.827  -0.717  -0.213  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.033   2.723  -1.897  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.026   1.634  -1.201  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.982   1.547  -1.050  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.629   1.851  -1.068  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.047  -1.464  -1.187  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.255  -3.201   0.005  1.00  0.00           H  
HETATM   33  H10 UNL     1      -6.686  -0.551   0.844  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.850   1.850   2.688  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.529   2.254   0.810  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4
CONECT    4    5   13   13
CONECT    5    6    6   12
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9   10
CONECT    9   26
CONECT   10   11   12   12
CONECT   11   27
CONECT   12   28
CONECT   13   14   29
CONECT   14   15   15
CONECT   15   16   30
CONECT   16   17   17   23
CONECT   17   18   31
CONECT   18   19   20   20
CONECT   19   32
CONECT   20   21   33
CONECT   21   22   23   23
CONECT   22   34
CONECT   23   35
END

HMDB0041097
     RDKit          3D
(E)-Antibiotic BE 23372M
 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.5009   -1.7229    0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -1.0125    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -1.2996    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -0.2867   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -0.2488   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2545    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -1.2029    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -0.1361   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814   -0.0181   -0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    0.8683   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.9633   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260    0.8204   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.6397   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.2588   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    0.8886   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.4190   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.7946   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -1.1491   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.4039   -0.5846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6905   -0.2767    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881    0.9503    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    1.8833    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9146    1.2836    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -2.0912    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -2.0040    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -0.7173   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.7228   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    1.6337   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    1.5473   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.8513   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0468   -1.4643   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -3.2014    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6861   -0.5508    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500    1.8504    2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    2.2544    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14  2  1  0
 23 16  1  0
 12  5  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
 22 34  1  0
 23 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₆

Average Molecular Weight

312.2736

Monoisotopic Molecular Weight

312.063388116

IUPAC Name

(3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,5-dihydroxyphenyl)methylidene]-2,3-dihydrofuran-2-one

Traditional Name

(3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,5-dihydroxyphenyl)methylidene]furan-2-one

CAS Registry Number

Not Available

SMILES

OC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1

InChI Identifier

InChI=1S/C17H12O6/c18-12-4-9(5-13(19)8-12)3-11-7-16(23-17(11)22)10-1-2-14(20)15(21)6-10/h1-8,18-21H/b11-3-

InChI Key

NKCVEROYQKLTRJ-JYOAFUTRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enol ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041097)

Cellular substructure

Membrane (HMDB: HMDB0041097)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041097)

Source

Exogenous

Food

Food (HMDB: HMDB0041097)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0041097)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	265 - 270 °C	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	0.032 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.68	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.15 m³·mol⁻¹	ChemAxon
Polarizability	31.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.873	30932474
DeepCCS	[M-H]-	173.427	30932474
DeepCCS	[M-2H]-	207.807	30932474
DeepCCS	[M+Na]+	183.467	30932474
AllCCS	[M+H]+	173.3	32859911
AllCCS	[M+H-H2O]+	169.7	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.7	32859911
AllCCS	[M-H]-	171.2	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	169.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-Antibiotic BE 23372M	OC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1	5712.5	Standard polar	33892256
(E)-Antibiotic BE 23372M	OC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1	3390.8	Standard non polar	33892256
(E)-Antibiotic BE 23372M	OC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1	3686.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-Antibiotic BE 23372M,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O)C(O)=C3)OC2=O)=C1	3452.1	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)=CC=C1O	3349.4	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)C=C1O	3369.6	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,2TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O)C(O)=C3)OC2=O)=CC(O[Si](C)(C)C)=C1	3377.4	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=O)=C1	3372.7	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=O)=C1	3329.8	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)C=C1O[Si](C)(C)C	3293.0	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,3TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=O)=CC(O[Si](C)(C)C)=C1	3430.2	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,3TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=O)=CC(O[Si](C)(C)C)=C1	3403.3	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=O)=C1	3286.0	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,4TMS,isomer #1	C[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=O)=CC(O[Si](C)(C)C)=C1	3408.3	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O)C(O)=C3)OC2=O)=C1	3741.2	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)=CC=C1O	3690.2	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)C=C1O	3715.3	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O)C(O)=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3948.5	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=O)=C1	3963.3	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=O)=C1	3921.7	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)C=C1O[Si](C)(C)C(C)(C)C	3869.5	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4206.5	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4211.0	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=O)=C1	4081.3	Semi standard non polar	33892256
(E)-Antibiotic BE 23372M,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4350.7	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 - (E)-Antibiotic BE 23372M GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-0940000000-8f5072fb999907dc1b95	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-Antibiotic BE 23372M GC-MS (4 TMS) - 70eV, Positive	splash10-000f-1030090000-04572e6865ff06f81e63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-Antibiotic BE 23372M GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-Antibiotic BE 23372M 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 - (E)-Antibiotic BE 23372M 10V, Positive-QTOF	splash10-03di-0239000000-fddfe3350951fc0fd2e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 20V, Positive-QTOF	splash10-001i-0941000000-875ec5d9bc11cdbaf3d9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 40V, Positive-QTOF	splash10-001i-3900000000-6806b1f440bf950ca9a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 10V, Negative-QTOF	splash10-03di-0029000000-e21113ad3e411b1f559a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 20V, Negative-QTOF	splash10-03xr-0097000000-84c5c2d6e86fe2f7cc15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 40V, Negative-QTOF	splash10-029i-0590000000-c63c2d2b1eb239879acb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 10V, Negative-QTOF	splash10-03di-0009000000-b504eaff11e6208b17b1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 20V, Negative-QTOF	splash10-01u0-0092000000-027e4fc8206ae6e9d33c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 40V, Negative-QTOF	splash10-004i-0190000000-5b1a5529435f53a3fe0f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 10V, Positive-QTOF	splash10-03di-0009000000-ea6ab14f22620900ef66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 20V, Positive-QTOF	splash10-03dr-0094000000-2fabbeb7819c7fe93069	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 40V, Positive-QTOF	splash10-014i-0190000000-7b5bac2020e42b48ee1c	2021-09-23	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

FDB020979

KNApSAcK ID

Not Available

Chemspider ID

30777536

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753025

PDB ID

Not Available

ChEBI ID

174249

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 (E)-Antibiotic BE 23372M (HMDB0041097)

MOL for HMDB0041097 ((E)-Antibiotic BE 23372M)

3D MOL for HMDB0041097 ((E)-Antibiotic BE 23372M)

3D SDF for HMDB0041097 ((E)-Antibiotic BE 23372M)

3D-SDF for HMDB0041097 ((E)-Antibiotic BE 23372M)

PDB for HMDB0041097 ((E)-Antibiotic BE 23372M)

3D PDB for HMDB0041097 ((E)-Antibiotic BE 23372M)

SMILES for HMDB0041097 ((E)-Antibiotic BE 23372M)

INCHI for HMDB0041097 ((E)-Antibiotic BE 23372M)

Structure for HMDB0041097 ((E)-Antibiotic BE 23372M)

3D Structure for HMDB0041097 ((E)-Antibiotic BE 23372M)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra