Showing metabocard for Penibishexahydroxanthone A (MMDBc0025487)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 15:13:32 UTC
Update Date2022-08-31 06:50:37 UTC
Metabolite IDMMDBc0025487
Metabolite Identification
Common NamePenibishexahydroxanthone A
DescriptionPenibishexahydroxanthone A belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on Penibishexahydroxanthone A.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46e06c3008>


  Mrv1652305152117132D          

 52 57  0  0  1  0            999 V2000
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    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
    8.5737    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  1  0  0  0
 11  9  1  0  0  0  0
 12  2  1  1  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 30 26  1  0  0  0  0
 31 23  1  0  0  0  0
 31 27  1  6  0  0  0
 31 29  1  0  0  0  0
 32 24  1  0  0  0  0
 32 28  1  6  0  0  0
 32 30  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 23 37  1  1  0  0  0
 24 38  1  1  0  0  0
 39 25  2  0  0  0  0
 40 26  2  0  0  0  0
 41 27  2  0  0  0  0
 42 28  2  0  0  0  0
 29 43  1  1  0  0  0
 30 44  1  1  0  0  0
 45  3  1  0  0  0  0
 45 27  1  0  0  0  0
 46  4  1  0  0  0  0
 46 28  1  0  0  0  0
 47 15  1  0  0  0  0
 47 31  1  0  0  0  0
 48 16  1  0  0  0  0
 48 32  1  0  0  0  0
 11 49  1  6  0  0  0
 12 50  1  6  0  0  0
 23 51  1  1  0  0  0
 24 52  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46e06c3008>

Download
3D SDF for #<Metabolite:0x00007f46e06c3008>

  Mrv1652305152117132D          

 52 57  0  0  1  0            999 V2000
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    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
    8.5737    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  1  0  0  0
 11  9  1  0  0  0  0
 12  2  1  1  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 30 18  1  0  0  0  0
 30 26  1  0  0  0  0
 31 23  1  0  0  0  0
 31 27  1  6  0  0  0
 31 29  1  0  0  0  0
 32 24  1  0  0  0  0
 32 28  1  6  0  0  0
 32 30  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 23 37  1  1  0  0  0
 24 38  1  1  0  0  0
 39 25  2  0  0  0  0
 40 26  2  0  0  0  0
 41 27  2  0  0  0  0
 42 28  2  0  0  0  0
 29 43  1  1  0  0  0
 30 44  1  1  0  0  0
 45  3  1  0  0  0  0
 45 27  1  0  0  0  0
 46  4  1  0  0  0  0
 46 28  1  0  0  0  0
 47 15  1  0  0  0  0
 47 31  1  0  0  0  0
 48 16  1  0  0  0  0
 48 32  1  0  0  0  0
 11 49  1  6  0  0  0
 12 50  1  6  0  0  0
 23 51  1  1  0  0  0
 24 52  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0025487

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)CC(=O)[C@]2(O)C(=O)C3=C(O[C@@]2(C(=O)OC)[C@]1([H])O)C=CC(=C3O)C1=C(O)C2=C(O[C@@]3(C(=O)OC)[C@]([H])(O)[C@@]([H])(C)CC(=O)[C@]3(O)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O16/c1-11-9-17(33)29(43)25(39)19-15(47-31(29,23(11)37)27(41)45-3)7-5-13(21(19)35)14-6-8-16-20(22(14)36)26(40)30(44)18(34)10-12(2)24(38)32(30,48-16)28(42)46-4/h5-8,11-12,23-24,35-38,43-44H,9-10H2,1-4H3/t11-,12-,23+,24+,29-,30-,31+,32+/m0/s1

> <INCHI_KEY>
WWGNTYDCMKIJLE-MMXSNILFSA-N

> <FORMULA>
C32H30O16

> <MOLECULAR_WEIGHT>
670.576

> <EXACT_MASS>
670.153384886

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
64.80981257778386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5R,5'R,6S,6'S,8aS,8'aS,10aS,10'aS)-1,1',5,5',8a,8'a-hexahydroxy-6,6'-dimethyl-8,8',9,9'-tetraoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.6824148960000005

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.614861150964577

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.805759088935974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5082078342669787

> <JCHEM_POLAR_SURFACE_AREA>
260.71999999999997

> <JCHEM_REFRACTIVITY>
155.13240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl (5R,5'R,6S,6'S,8aS,8'aS,10aS,10'aS)-1,1',5,5',8a,8'a-hexahydroxy-6,6'-dimethyl-8,8',9,9'-tetraoxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46e06c3008>
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PDB for #<Metabolite:0x00007f46e06c3008>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      17.338   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.631   9.107   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.375  -0.637   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   49  H   UNK     0      18.672   7.700   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      17.338   5.390   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   45                                                            
CONECT    4   46                                                            
CONECT    5    7   13                                                       
CONECT    6    8   14                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   11   17                                                       
CONECT   10   12   18                                                       
CONECT   11    1    9   23   49                                             
CONECT   12    2   10   24   50                                             
CONECT   13    5   14   21                                                  
CONECT   14    6   13   22                                                  
CONECT   15    7   19   47                                                  
CONECT   16    8   20   48                                                  
CONECT   17    9   29   33                                                  
CONECT   18   10   30   34                                                  
CONECT   19   15   21   25                                                  
CONECT   20   16   22   26                                                  
CONECT   21   13   19   35                                                  
CONECT   22   14   20   36                                                  
CONECT   23   11   31   37   51                                             
CONECT   24   12   32   38   52                                             
CONECT   25   19   29   39                                                  
CONECT   26   20   30   40                                                  
CONECT   27   31   41   45                                                  
CONECT   28   32   42   46                                                  
CONECT   29   17   25   31   43                                             
CONECT   30   18   26   32   44                                             
CONECT   31   23   27   29   47                                             
CONECT   32   24   28   30   48                                             
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
CONECT   44   30                                                            
CONECT   45    3   27                                                       
CONECT   46    4   28                                                       
CONECT   47   15   31                                                       
CONECT   48   16   32                                                       
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

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3D PDB for #<Metabolite:0x00007f46e06c3008>
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SMILES for #<Metabolite:0x00007f46e06c3008>
[H][C@]1(C)CC(=O)[C@]2(O)C(=O)C3=C(O[C@@]2(C(=O)OC)[C@]1([H])O)C=CC(=C3O)C1=C(O)C2=C(O[C@@]3(C(=O)OC)[C@]([H])(O)[C@@]([H])(C)CC(=O)[C@]3(O)C2=O)C=C1
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INCHI for #<Metabolite:0x00007f46e06c3008>
InChI=1S/C32H30O16/c1-11-9-17(33)29(43)25(39)19-15(47-31(29,23(11)37)27(41)45-3)7-5-13(21(19)35)14-6-8-16-20(22(14)36)26(40)30(44)18(34)10-12(2)24(38)32(30,48-16)28(42)46-4/h5-8,11-12,23-24,35-38,43-44H,9-10H2,1-4H3/t11-,12-,23+,24+,29-,30-,31+,32+/m0/s1
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SynonymsNot Available
Molecular FormulaC32H30O16
Average Mass670.576
Monoisotopic Mass670.153384886
IUPAC Name10a,10'a-dimethyl (5R,5'R,6S,6'S,8aS,8'aS,10aS,10'aS)-1,1',5,5',8a,8'a-hexahydroxy-6,6'-dimethyl-8,8',9,9'-tetraoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate
Traditional Name10a,10'a-dimethyl (5R,5'R,6S,6'S,8aS,8'aS,10aS,10'aS)-1,1',5,5',8a,8'a-hexahydroxy-6,6'-dimethyl-8,8',9,9'-tetraoxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)CC(=O)[C@]2(O)C(=O)C3=C(O[C@@]2(C(=O)OC)[C@]1([H])O)C=CC(=C3O)C1=C(O)C2=C(O[C@@]3(C(=O)OC)[C@]([H])(O)[C@@]([H])(C)CC(=O)[C@]3(O)C2=O)C=C1
InChI Identifier
InChI=1S/C32H30O16/c1-11-9-17(33)29(43)25(39)19-15(47-31(29,23(11)37)27(41)45-3)7-5-13(21(19)35)14-6-8-16-20(22(14)36)26(40)30(44)18(34)10-12(2)24(38)32(30,48-16)28(42)46-4/h5-8,11-12,23-24,35-38,43-44H,9-10H2,1-4H3/t11-,12-,23+,24+,29-,30-,31+,32+/m0/s1
InChI KeyWWGNTYDCMKIJLE-MMXSNILFSA-N