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Showing metabocard for Guavin A (HMDB0039269)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:39:51 UTC
Update Date2022-03-07 02:56:08 UTC
HMDB IDHMDB0039269
Secondary Accession Numbers
  • HMDB39269
Metabolite Identification
Common NameGuavin A
DescriptionGuavin A belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Based on a literature review a significant number of articles have been published on Guavin A.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039269 (Guavin A)

  Mrv0541 09121200392D          

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M  END
Download

3D MOL for HMDB0039269 (Guavin A)

HMDB0039269
     RDKit          3D
Guavin A
128139  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0039269 (Guavin A)

  Mrv0541 09121200392D          

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M  END
> <DATABASE_ID>
HMDB0039269

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C3OC(=O)C4=C1C(=O)C(O)(O)C1(O)OC5=C(O)C(O)=CC(=C5C41)C(=O)OC3C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2

> <INCHI_KEY>
DOMGXWDOTMOBEH-UHFFFAOYSA-N

> <FORMULA>
C56H40O32

> <MOLECULAR_WEIGHT>
1224.8976

> <EXACT_MASS>
1224.150269184

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
108.31464111009853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.3365129130000004

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.8844428007840905

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.401931394787106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.552296285127865

> <JCHEM_POLAR_SURFACE_AREA>
551.4000000000002

> <JCHEM_REFRACTIVITY>
281.878

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039269 (Guavin A)

HMDB0039269
     RDKit          3D
Guavin A
128139  0  0  0  0  0  0  0  0999 V2000
   -2.2702   -0.8870   -4.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -0.1730   -3.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    0.8446   -3.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503    1.1282   -1.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4918    2.1401   -1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    3.1579   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    3.9969   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0207    5.4731    0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    6.5869    1.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6225   -2.0191   -3.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -3.2114   -3.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -1.3869   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6221    0.9493    0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    1.7074    1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6233    2.7475    1.7739 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0039269 (Guavin A)

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0      -3.272   0.721   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.272  -0.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.732   1.010   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.732  -0.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.598   3.800   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.849   3.800   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.812   1.491   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.812  -0.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.330  -1.107   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.812  -2.261   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.481   2.261   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.481   1.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.924  -0.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.021   5.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.695   6.688   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.235   6.688   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.159   3.800   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.159   2.261   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.410   1.491   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.758   2.261   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.758  -0.817   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.410  -0.048   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.159  -0.721   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.159  -2.838   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.812  -3.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.812  -5.052   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.159  -5.822   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.159  -7.362   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.758  -2.838   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.410  -3.609   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.410  -5.052   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.661  -5.726   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.812  -3.705   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.464  -2.935   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.464  -1.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.812  -0.625   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.812   0.914   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.063   1.684   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.063   3.127   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.812   3.897   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.812   5.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.063   6.207   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.063   7.746   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.410  -3.705   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.159  -2.935   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.159  -1.395   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.410  -0.625   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.410   0.914   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.758   1.684   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.138   5.340   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.598   5.340   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.829   6.688   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.598   7.939   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.058   9.094   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.907   9.286   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.138   7.939   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.907   6.688   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.447   6.688   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.213  -3.705   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.410   3.897   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.410   5.437   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.758   6.207   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.865  -5.822   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.481  -5.149   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.732  -5.918   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.732  -7.362   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.080  -8.132   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.384  -9.672   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       0.384  -8.132   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.865  -7.362   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -2.213  -8.132   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.481   9.672   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       0.481   8.035   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.289   6.688   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.481   5.340   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.481   3.800   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -0.673   3.800   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.924   9.479   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       1.924   8.035   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       3.464   8.517   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -3.272  -4.571   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -3.367  -3.512   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -2.405  -4.475   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -1.732  -3.512   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -1.732  -2.069   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0       0.481  -2.069   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       0.481  -3.609   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      -0.865  -3.609   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3   85                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5                                                            
CONECT    7    8   18                                                       
CONECT    8    7    9   23                                                  
CONECT    9    1    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12   76                                                       
CONECT   12    3   11   13                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15   75                                                  
CONECT   15   14   16   79                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    7   17   19                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   19   21   23                                                  
CONECT   23    8   22   24                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   82                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   24   29   31                                                  
CONECT   31   27   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34   45                                                       
CONECT   34   33   35   59                                                  
CONECT   35   13   34   36                                                  
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   48                                                  
CONECT   39   38   40   60                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   61                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   33   44   46                                                  
CONECT   46   36   45   47                                                  
CONECT   47   46   48                                                       
CONECT   48   38   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51   57                                                       
CONECT   51    5   50   52                                                  
CONECT   52   51   53   74                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   73                                                       
CONECT   55   56                                                            
CONECT   56   53   55   57                                                  
CONECT   57   50   56   58                                                  
CONECT   58   57                                                            
CONECT   59   34                                                            
CONECT   60   39   61                                                       
CONECT   61   42   60   62                                                  
CONECT   62   61                                                            
CONECT   63   64   70                                                       
CONECT   64   63   65   87                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   69                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   66   68   70                                                  
CONECT   70   63   69   71                                                  
CONECT   71   70                                                            
CONECT   72   73                                                            
CONECT   73   54   72   74   79                                             
CONECT   74   52   73   75                                                  
CONECT   75   14   74   76                                                  
CONECT   76   11   75   77                                                  
CONECT   77   76                                                            
CONECT   78   79                                                            
CONECT   79   15   73   78   80                                             
CONECT   80   79                                                            
CONECT   81   82                                                            
CONECT   82   25   81   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85    2   84   86                                                  
CONECT   86   85   87                                                       
CONECT   87   64   86   88                                                  
CONECT   88   87                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  198    0
END
Download

3D PDB for HMDB0039269 (Guavin A)

COMPND    HMDB0039269
HETATM    1  O1  UNL     1      -2.270  -0.887  -4.221  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.178  -0.173  -3.140  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.218   0.845  -3.231  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.550   1.128  -1.852  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.492   2.140  -1.613  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.628   3.158  -0.641  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.602   3.997  -0.329  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.720   3.788  -0.746  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.779   5.153   0.434  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.021   5.473   0.883  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.263   6.587   1.664  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.113   4.638   0.562  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.898   3.506  -0.181  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.057   2.733  -0.458  1.00  0.00           O  
HETATM   15  C10 UNL     1      -5.261   3.078   0.166  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.376   2.207  -0.192  1.00  0.00           C  
HETATM   17  C12 UNL     1      -6.652   1.666  -1.426  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.695   0.761  -1.588  1.00  0.00           C  
HETATM   19  C14 UNL     1      -8.490   0.375  -0.503  1.00  0.00           C  
HETATM   20  O6  UNL     1      -9.509  -0.523  -0.657  1.00  0.00           O  
HETATM   21  C15 UNL     1      -8.229   0.915   0.749  1.00  0.00           C  
HETATM   22  O7  UNL     1      -8.974   0.567   1.838  1.00  0.00           O  
HETATM   23  C16 UNL     1      -7.202   1.797   0.853  1.00  0.00           C  
HETATM   24  C17 UNL     1      -5.526   4.539   0.033  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.481   4.950  -1.277  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.444   5.192   0.906  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.406   0.895  -1.001  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.757  -0.050  -1.851  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.435  -1.247  -1.222  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.410  -2.255  -0.762  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.208  -2.662  -1.223  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.623  -3.794  -0.573  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.257  -4.458   0.504  1.00  0.00           C  
HETATM   34  O9  UNL     1      -0.576  -5.582   1.056  1.00  0.00           O  
HETATM   35  C26 UNL     1      -2.429  -4.019   0.943  1.00  0.00           C  
HETATM   36  O10 UNL     1      -3.125  -4.578   1.997  1.00  0.00           O  
HETATM   37  C27 UNL     1      -2.981  -2.884   0.262  1.00  0.00           C  
HETATM   38  O11 UNL     1      -4.207  -2.329   0.643  1.00  0.00           O  
HETATM   39  C28 UNL     1      -4.115  -0.963   0.079  1.00  0.00           C  
HETATM   40  O12 UNL     1      -5.485  -0.712   0.006  1.00  0.00           O  
HETATM   41  C29 UNL     1      -3.484  -0.099   1.036  1.00  0.00           C  
HETATM   42  O13 UNL     1      -2.678  -0.948   1.881  1.00  0.00           O  
HETATM   43  O14 UNL     1      -4.285   0.559   1.983  1.00  0.00           O  
HETATM   44  C30 UNL     1      -2.528   0.848   0.379  1.00  0.00           C  
HETATM   45  O15 UNL     1      -1.871   1.566   1.234  1.00  0.00           O  
HETATM   46  C31 UNL     1      -0.250  -2.067  -2.179  1.00  0.00           C  
HETATM   47  O16 UNL     1       0.268  -2.994  -2.960  1.00  0.00           O  
HETATM   48  O17 UNL     1       0.190  -0.875  -2.417  1.00  0.00           O  
HETATM   49  C32 UNL     1       0.632   0.428  -2.158  1.00  0.00           C  
HETATM   50  C33 UNL     1       1.666   0.260  -1.067  1.00  0.00           C  
HETATM   51  O18 UNL     1       2.543   1.427  -1.053  1.00  0.00           O  
HETATM   52  C34 UNL     1       3.463   1.438  -2.226  1.00  0.00           C  
HETATM   53  O19 UNL     1       3.455   2.483  -2.918  1.00  0.00           O  
HETATM   54  C35 UNL     1       4.271   0.342  -2.533  1.00  0.00           C  
HETATM   55  C36 UNL     1       3.989  -0.410  -3.718  1.00  0.00           C  
HETATM   56  C37 UNL     1       4.631  -1.535  -4.124  1.00  0.00           C  
HETATM   57  O20 UNL     1       4.209  -2.107  -5.330  1.00  0.00           O  
HETATM   58  C38 UNL     1       5.623  -2.019  -3.373  1.00  0.00           C  
HETATM   59  O21 UNL     1       6.227  -3.211  -3.839  1.00  0.00           O  
HETATM   60  C39 UNL     1       6.003  -1.387  -2.202  1.00  0.00           C  
HETATM   61  O22 UNL     1       7.054  -1.973  -1.521  1.00  0.00           O  
HETATM   62  C40 UNL     1       5.371  -0.265  -1.791  1.00  0.00           C  
HETATM   63  C41 UNL     1       6.051   0.471  -0.692  1.00  0.00           C  
HETATM   64  C42 UNL     1       5.622   0.949   0.529  1.00  0.00           C  
HETATM   65  C43 UNL     1       6.550   1.707   1.318  1.00  0.00           C  
HETATM   66  C44 UNL     1       7.877   1.962   0.852  1.00  0.00           C  
HETATM   67  O23 UNL     1       8.623   2.747   1.774  1.00  0.00           O  
HETATM   68  C45 UNL     1       8.209   1.488  -0.283  1.00  0.00           C  
HETATM   69  O24 UNL     1       9.574   1.767  -0.711  1.00  0.00           O  
HETATM   70  C46 UNL     1       7.401   0.762  -1.090  1.00  0.00           C  
HETATM   71  O25 UNL     1       7.888   0.312  -2.292  1.00  0.00           O  
HETATM   72  C47 UNL     1       4.373   0.751   1.287  1.00  0.00           C  
HETATM   73  O26 UNL     1       4.596   0.170   2.465  1.00  0.00           O  
HETATM   74  O27 UNL     1       3.123   1.049   0.995  1.00  0.00           O  
HETATM   75  C48 UNL     1       1.810   1.164   1.155  1.00  0.00           C  
HETATM   76  C49 UNL     1       1.225  -0.033   0.291  1.00  0.00           C  
HETATM   77  O28 UNL     1       1.982  -1.086   0.967  1.00  0.00           O  
HETATM   78  C50 UNL     1       1.426  -2.029   1.759  1.00  0.00           C  
HETATM   79  O29 UNL     1       0.158  -2.043   1.903  1.00  0.00           O  
HETATM   80  C51 UNL     1       2.139  -3.056   2.502  1.00  0.00           C  
HETATM   81  C52 UNL     1       3.505  -3.060   2.560  1.00  0.00           C  
HETATM   82  C53 UNL     1       4.278  -3.847   3.310  1.00  0.00           C  
HETATM   83  O30 UNL     1       5.599  -3.916   3.436  1.00  0.00           O  
HETATM   84  C54 UNL     1       3.512  -4.818   4.160  1.00  0.00           C  
HETATM   85  O31 UNL     1       4.311  -5.615   4.931  1.00  0.00           O  
HETATM   86  C55 UNL     1       2.157  -4.869   4.141  1.00  0.00           C  
HETATM   87  O32 UNL     1       1.429  -5.727   4.884  1.00  0.00           O  
HETATM   88  C56 UNL     1       1.539  -3.932   3.266  1.00  0.00           C  
HETATM   89  H1  UNL     1      -0.909   0.301  -1.108  1.00  0.00           H  
HETATM   90  H2  UNL     1      -2.189   2.411  -2.415  1.00  0.00           H  
HETATM   91  H3  UNL     1       1.445   4.419  -0.466  1.00  0.00           H  
HETATM   92  H4  UNL     1       0.083   5.797   0.673  1.00  0.00           H  
HETATM   93  H5  UNL     1      -3.236   6.774   2.017  1.00  0.00           H  
HETATM   94  H6  UNL     1      -5.024   2.965   1.292  1.00  0.00           H  
HETATM   95  H7  UNL     1      -6.045   1.943  -2.274  1.00  0.00           H  
HETATM   96  H8  UNL     1      -7.924   0.299  -2.545  1.00  0.00           H  
HETATM   97  H9  UNL     1     -10.056  -0.827   0.111  1.00  0.00           H  
HETATM   98  H10 UNL     1      -9.721  -0.074   1.931  1.00  0.00           H  
HETATM   99  H11 UNL     1      -7.013   2.244   1.830  1.00  0.00           H  
HETATM  100  H12 UNL     1      -6.516   4.741   0.470  1.00  0.00           H  
HETATM  101  H13 UNL     1      -5.735   4.249  -1.933  1.00  0.00           H  
HETATM  102  H14 UNL     1      -4.524   6.287   0.633  1.00  0.00           H  
HETATM  103  H15 UNL     1      -4.738   5.091   1.947  1.00  0.00           H  
HETATM  104  H16 UNL     1      -4.174  -1.768  -1.787  1.00  0.00           H  
HETATM  105  H17 UNL     1       0.304  -4.235  -0.858  1.00  0.00           H  
HETATM  106  H18 UNL     1      -1.058  -6.097   1.787  1.00  0.00           H  
HETATM  107  H19 UNL     1      -2.775  -5.353   2.495  1.00  0.00           H  
HETATM  108  H20 UNL     1      -5.838  -0.888   0.939  1.00  0.00           H  
HETATM  109  H21 UNL     1      -3.310  -1.608   2.302  1.00  0.00           H  
HETATM  110  H22 UNL     1      -3.684   1.298   2.310  1.00  0.00           H  
HETATM  111  H23 UNL     1       1.254   0.799  -3.031  1.00  0.00           H  
HETATM  112  H24 UNL     1       2.361  -0.549  -1.373  1.00  0.00           H  
HETATM  113  H25 UNL     1       3.184   0.007  -4.371  1.00  0.00           H  
HETATM  114  H26 UNL     1       3.453  -1.661  -5.863  1.00  0.00           H  
HETATM  115  H27 UNL     1       6.919  -3.713  -3.369  1.00  0.00           H  
HETATM  116  H28 UNL     1       7.517  -2.773  -1.797  1.00  0.00           H  
HETATM  117  H29 UNL     1       6.318   2.115   2.278  1.00  0.00           H  
HETATM  118  H30 UNL     1       9.566   3.006   1.399  1.00  0.00           H  
HETATM  119  H31 UNL     1       9.874   1.438  -1.587  1.00  0.00           H  
HETATM  120  H32 UNL     1       8.744   0.388  -2.725  1.00  0.00           H  
HETATM  121  H33 UNL     1       1.444   2.107   0.745  1.00  0.00           H  
HETATM  122  H34 UNL     1       1.307   0.948   2.129  1.00  0.00           H  
HETATM  123  H35 UNL     1       0.178  -0.148   0.523  1.00  0.00           H  
HETATM  124  H36 UNL     1       4.021  -2.332   1.862  1.00  0.00           H  
HETATM  125  H37 UNL     1       6.050  -4.537   4.044  1.00  0.00           H  
HETATM  126  H38 UNL     1       4.040  -6.322   5.565  1.00  0.00           H  
HETATM  127  H39 UNL     1       1.705  -6.422   5.534  1.00  0.00           H  
HETATM  128  H40 UNL     1       0.450  -4.023   3.272  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   28
CONECT    3    4
CONECT    4    5   49   89
CONECT    5    6   27   90
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   91
CONECT    9   10   10   92
CONECT   10   11   12
CONECT   11   93
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   15
CONECT   15   16   24   94
CONECT   16   17   17   23
CONECT   17   18   95
CONECT   18   19   19   96
CONECT   19   20   21
CONECT   20   97
CONECT   21   22   23   23
CONECT   22   98
CONECT   23   99
CONECT   24   25   26  100
CONECT   25  101
CONECT   26  102  103
CONECT   27   28   28   44
CONECT   28   29
CONECT   29   30   39  104
CONECT   30   31   31   37
CONECT   31   32   46
CONECT   32   33   33  105
CONECT   33   34   35
CONECT   34  106
CONECT   35   36   37   37
CONECT   36  107
CONECT   37   38
CONECT   38   39
CONECT   39   40   41
CONECT   40  108
CONECT   41   42   43   44
CONECT   42  109
CONECT   43  110
CONECT   44   45   45
CONECT   46   47   47   48
CONECT   48   49
CONECT   49   50  111
CONECT   50   51   76  112
CONECT   51   52
CONECT   52   53   53   54
CONECT   54   55   55   62
CONECT   55   56  113
CONECT   56   57   58   58
CONECT   57  114
CONECT   58   59   60
CONECT   59  115
CONECT   60   61   62   62
CONECT   61  116
CONECT   62   63
CONECT   63   64   64   70
CONECT   64   65   72
CONECT   65   66   66  117
CONECT   66   67   68
CONECT   67  118
CONECT   68   69   70   70
CONECT   69  119
CONECT   70   71
CONECT   71  120
CONECT   72   73   73   74
CONECT   74   75
CONECT   75   76  121  122
CONECT   76   77  123
CONECT   77   78
CONECT   78   79   79   80
CONECT   80   81   81   88
CONECT   81   82  124
CONECT   82   83   84   84
CONECT   83  125
CONECT   84   85   86
CONECT   85  126
CONECT   86   87   88   88
CONECT   87  127
CONECT   88  128
END
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SMILES for HMDB0039269 (Guavin A)

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C3OC(=O)C4=C1C(=O)C(O)(O)C1(O)OC5=C(O)C(O)=CC(=C5C41)C(=O)OC3C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O
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INCHI for HMDB0039269 (Guavin A)

InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6,8,10-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoic acidHMDB
Chemical FormulaC56H40O32
Average Molecular Weight1224.8976
Monoisotopic Molecular Weight1224.150269184
IUPAC Name10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate
Traditional Name10-{19-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,3,4,8,9-pentahydroxy-2,12,17-trioxo-13,16,20-trioxapentacyclo[13.3.1.1⁴,⁷.0⁵,¹⁸.0⁶,¹¹]icosa-1(18),6(11),7,9-tetraen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(15),2,4,6,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate
CAS Registry Number105581-34-8
SMILES
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C3OC(=O)C4=C1C(=O)C(O)(O)C1(O)OC5=C(O)C(O)=CC(=C5C41)C(=O)OC3C1OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OCC1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O
InChI Identifier
InChI=1S/C56H40O32/c57-18-2-1-12(3-20(18)59)43-27(66)6-14-19(58)10-21(60)32(44(14)84-43)33-34-35-36-31-17(9-26(65)40(70)46(31)88-56(36,81)55(79,80)49(34)73)53(77)87-48(47(33)86-54(35)78)45-28(83-50(74)13-4-22(61)37(67)23(62)5-13)11-82-51(75)15-7-24(63)38(68)41(71)29(15)30-16(52(76)85-45)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,33,36,43,45,47-48,57-72,79-81H,6,11H2
InChI KeyDOMGXWDOTMOBEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassComplex tannins
Direct ParentComplex tannins
Alternative Parents
Substituents
  • Complex tannin
  • Catechin
  • 8-prenylated flavan
  • Flavan-3-ol
  • Hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Pentacarboxylic acid or derivatives
  • Flavan
  • Galloyl ester
  • Gallic acid or derivatives
  • Dihydroxybenzoic acid
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid alkyl ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Benzenetriol
  • Benzoic acid or derivatives
  • Pyrogallol derivative
  • Coumaran
  • Benzoyl
  • Catechol
  • Cyclohexenone
  • Alkyl aryl ether
  • Phenol
  • Dihydropyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Ketone
  • Lactone
  • Hemiacetal
  • Secondary alcohol
  • Carboxylic acid ester
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carbonyl hydrate
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-362.74630932474
DeepCCS[M+Na]+336.65930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 10V, Positive-QTOFsplash10-0a4i-9584000011-5394a9d0c17c37850a5a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 20V, Positive-QTOFsplash10-0zmi-8951000001-0368d910111c0b88cb372015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 40V, Positive-QTOFsplash10-0f92-3985000202-615275db47af07c19aea2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 10V, Negative-QTOFsplash10-0g29-4970023000-1d2bd810015f881bc8e72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 20V, Negative-QTOFsplash10-0gb9-1920000000-04a6d0de336caa33a4782015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 40V, Negative-QTOFsplash10-014i-0900000000-1c257784493840697b002015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 10V, Positive-QTOFsplash10-0a6r-6090000000-625bf5a6ffce722625fa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 20V, Positive-QTOFsplash10-004i-2970002000-2e16048dc8737cc0dc3e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 40V, Positive-QTOFsplash10-0fba-4910000000-d21f6867fd9fe1b5e9142021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 10V, Negative-QTOFsplash10-00di-0790000000-0c885e38b01f0326a7bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 20V, Negative-QTOFsplash10-00ba-2932000000-88963dca0cb4ef95a8b22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Guavin A 40V, Negative-QTOFsplash10-009b-2900001000-3c181220392bfbe1ec202021-09-24Wishart LabView Spectrum
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 IDFDB018809
KNApSAcK IDC00009364
Chemspider ID35014770
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73814546
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1875651
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.. .