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Showing metabocard for Mongolicain A (HMDB0303699)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 03:56:39 UTC
Update Date2021-09-24 03:56:39 UTC
HMDB IDHMDB0303699
Secondary Accession NumbersNone
Metabolite Identification
Common NameMongolicain A
DescriptionMongolicain a is a member of the class of compounds known as complex tannins. Complex tannins are tannins made of a catechin bound to a gallotannin or elagitannin. Mongolicain a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Mongolicain a can be found in guava, which makes mongolicain a a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303699 (Mongolicain A)


  Mrv0541 02241214292D          

 85 97  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0303699 (Mongolicain A)

HMDB0303699
     RDKit          3D
Mongolicain A
121133  0  0  0  0  0  0  0  0999 V2000
    3.5520   -3.6299   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -2.6653   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.6010   -0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.2854   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.6713   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    1.7210   -0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    2.5693   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    2.4921    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.7420   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    3.7751   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    4.7725   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3270    6.3077   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1717    6.7919    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    8.0107    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3541    4.0587   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7190    2.6464   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2310    2.2002   -2.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    1.9839    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0303699 (Mongolicain A)


  Mrv0541 02241214292D          

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 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303699

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2

> <INCHI_KEY>
GCVPUYDXNUQSNY-UHFFFAOYSA-N

> <FORMULA>
C55H36O30

> <MOLECULAR_WEIGHT>
1176.8563

> <EXACT_MASS>
1176.129139812

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
105.91230439183364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.1478117200000013

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.322268090186634

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.571618558959857

> <JCHEM_PKA_STRONGEST_BASIC>
-4.781808507016621

> <JCHEM_POLAR_SURFACE_AREA>
510.9400000000001

> <JCHEM_REFRACTIVITY>
273.97369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303699 (Mongolicain A)

HMDB0303699
     RDKit          3D
Mongolicain A
121133  0  0  0  0  0  0  0  0999 V2000
    3.5520   -3.6299   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -2.6653   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.6010   -0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.2854   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.6713   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    1.7210   -0.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    2.5693   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    2.4921    0.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    3.7420   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    3.7751   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    4.7725   -2.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397    4.6914   -2.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123    5.8057   -2.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9591    6.8288   -3.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    5.8118   -2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808    6.9298   -2.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3270    6.3077   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    7.1280    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    6.7919    0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    8.0107    1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    6.0303    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    6.5921    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6969   -3.1351    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0373   -3.1483    0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383   -3.3332    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646   -3.5549    3.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48103  1  0
 50104  1  0
 52105  1  0
 53106  1  0
 57107  1  0
 60108  1  0
 66109  1  0
 68110  1  0
 72111  1  0
 74112  1  0
 76113  1  0
 77114  1  0
 79115  1  0
 81116  1  0
 82117  1  0
 83118  1  0
 84119  1  0
 85120  1  0
 85121  1  0
M  END
Download

PDB for HMDB0303699 (Mongolicain A)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.350   1.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.437   2.513   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.066   2.513   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.350   5.483   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.198   3.731   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.873   3.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.711   2.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.797   0.609   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.559  -0.761   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.721  -1.980   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.376  -0.837   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.006  -1.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.310  -2.741   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.320  -3.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.873  -3.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.655  -4.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.132  -4.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.675  -2.589   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.609  -3.274   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.152  -4.340   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.599  -4.340   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.016   7.996   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.026   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.026   5.254   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.397   5.940   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.310   4.645   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.062   3.503   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.691   2.817   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.320   3.579   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.645   2.970   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.883   4.493   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.132   5.102   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.208   6.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.579   7.463   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.503   8.986   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.138   0.990   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.615   1.371   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.320   0.761   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.645   1.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.350   0.152   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.122  -1.218   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.224  -5.711   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.777  -5.254   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.635  -6.244   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.188  -5.711   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.970  -6.473   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.675  -5.787   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.229  -5.559   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.142  -6.244   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.589  -5.483   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.122  -3.884   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.361  -2.437   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.990  -2.817   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.076   6.168   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.686   4.797   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.457   3.884   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.990   2.513   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.685   1.066   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.533   0.076   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.381  -1.523   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.142  -1.447   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.827   0.533   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.056  -8.529   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       1.218  -7.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.304  -7.539   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.838  -8.986   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.980   0.304   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -3.427   0.533   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -3.731   2.056   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -7.996   1.904   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -7.082   0.685   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.635   0.685   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -4.569  -0.457   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -5.102  -1.904   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.569  -3.427   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -5.483  -4.645   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -7.006  -4.950   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -3.274  -8.072   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -3.579  -6.549   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -5.026  -6.092   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -6.092  -7.234   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -9.138  -0.914   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -7.615  -0.685   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -6.625  -1.904   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -7.615  -3.046   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    2    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    1    7    9                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   15                                                       
CONECT   11   12                                                            
CONECT   12    9   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15   17   45                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19   60                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   48                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   34                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24                                                            
CONECT   26   29                                                            
CONECT   27   28                                                            
CONECT   28   27   29   37                                                  
CONECT   29   26   28   30                                                  
CONECT   30   29   31   39                                                  
CONECT   31   24   30   32                                                  
CONECT   32   31   33   55                                                  
CONECT   33   32   34                                                       
CONECT   34   23   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   28   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   30   38   40                                                  
CONECT   40   39   41   62                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   14   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   16   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   17   46   48   64                                             
CONECT   48   20   47   49                                                  
CONECT   49   48   50   65                                                  
CONECT   50   49   51   79                                                  
CONECT   51   50   52   75                                                  
CONECT   52   51   53   61                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   32   54   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   67                                                  
CONECT   59   58   60   62                                                  
CONECT   60   18   59   61                                                  
CONECT   61   52   60                                                       
CONECT   62   40   59                                                       
CONECT   63   64                                                            
CONECT   64   47   63   65                                                  
CONECT   65   49   64   66                                                  
CONECT   66   65                                                            
CONECT   67   58   68                                                       
CONECT   68   67   69   73                                                  
CONECT   69   68                                                            
CONECT   70   71                                                            
CONECT   71   70   72   83                                                  
CONECT   72   71   73                                                       
CONECT   73   68   72   74                                                  
CONECT   74   73   75   84                                                  
CONECT   75   51   74   76                                                  
CONECT   76   75   77   80                                                  
CONECT   77   76                                                            
CONECT   78   79                                                            
CONECT   79   50   78   80                                                  
CONECT   80   76   79   81                                                  
CONECT   81   80                                                            
CONECT   82   83                                                            
CONECT   83   71   82   84                                                  
CONECT   84   74   83   85                                                  
CONECT   85   84                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  194    0
END
Download

3D PDB for HMDB0303699 (Mongolicain A)

COMPND    HMDB0303699
HETATM    1  O1  UNL     1       3.552  -3.630  -1.566  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.489  -2.665  -0.682  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.659  -1.601  -0.965  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.101  -0.285  -1.269  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.944   0.671  -1.159  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.256   1.721  -0.370  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.271   2.569  -0.101  1.00  0.00           C  
HETATM    8  O4  UNL     1       4.105   2.492   0.889  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.589   3.742  -0.919  1.00  0.00           C  
HETATM   10  C6  UNL     1       4.889   3.775  -1.490  1.00  0.00           C  
HETATM   11  C7  UNL     1       5.334   4.772  -2.297  1.00  0.00           C  
HETATM   12  O5  UNL     1       6.640   4.691  -2.800  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.512   5.806  -2.590  1.00  0.00           C  
HETATM   14  O6  UNL     1       4.959   6.829  -3.416  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.236   5.812  -2.052  1.00  0.00           C  
HETATM   16  O7  UNL     1       2.481   6.930  -2.440  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.741   4.811  -1.216  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.383   5.068  -0.694  1.00  0.00           C  
HETATM   19  C12 UNL     1       1.327   6.308  -0.024  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.465   7.128   0.106  1.00  0.00           O  
HETATM   21  C13 UNL     1       0.172   6.792   0.548  1.00  0.00           C  
HETATM   22  O9  UNL     1       0.195   8.011   1.178  1.00  0.00           O  
HETATM   23  C14 UNL     1      -0.947   6.030   0.457  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.090   6.592   1.056  1.00  0.00           O  
HETATM   25  C15 UNL     1      -0.948   4.795  -0.185  1.00  0.00           C  
HETATM   26  C16 UNL     1       0.251   4.283  -0.795  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.112   3.020  -1.588  1.00  0.00           C  
HETATM   28  O11 UNL     1       0.191   3.029  -2.927  1.00  0.00           O  
HETATM   29  O12 UNL     1      -0.099   1.933  -0.855  1.00  0.00           O  
HETATM   30  C18 UNL     1      -0.395   0.611  -0.730  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.838  -0.228  -0.490  1.00  0.00           C  
HETATM   32  O13 UNL     1       1.418  -0.360   0.715  1.00  0.00           O  
HETATM   33  C20 UNL     1       1.471  -0.961   1.894  1.00  0.00           C  
HETATM   34  O14 UNL     1       1.401  -0.057   2.880  1.00  0.00           O  
HETATM   35  C21 UNL     1       1.581  -2.317   2.408  1.00  0.00           C  
HETATM   36  C22 UNL     1       0.430  -2.707   3.127  1.00  0.00           C  
HETATM   37  C23 UNL     1       0.266  -3.906   3.762  1.00  0.00           C  
HETATM   38  O15 UNL     1      -0.917  -4.198   4.465  1.00  0.00           O  
HETATM   39  C24 UNL     1       1.300  -4.809   3.695  1.00  0.00           C  
HETATM   40  O16 UNL     1       1.113  -6.048   4.356  1.00  0.00           O  
HETATM   41  C25 UNL     1       2.455  -4.521   3.020  1.00  0.00           C  
HETATM   42  O17 UNL     1       3.386  -5.517   3.036  1.00  0.00           O  
HETATM   43  C26 UNL     1       2.598  -3.251   2.367  1.00  0.00           C  
HETATM   44  C27 UNL     1       3.955  -3.108   1.782  1.00  0.00           C  
HETATM   45  C28 UNL     1       4.345  -2.903   0.472  1.00  0.00           C  
HETATM   46  C29 UNL     1       5.749  -2.927   0.169  1.00  0.00           C  
HETATM   47  C30 UNL     1       6.697  -3.135   1.116  1.00  0.00           C  
HETATM   48  O18 UNL     1       8.037  -3.148   0.771  1.00  0.00           O  
HETATM   49  C31 UNL     1       6.338  -3.333   2.408  1.00  0.00           C  
HETATM   50  O19 UNL     1       7.265  -3.555   3.451  1.00  0.00           O  
HETATM   51  C32 UNL     1       4.986  -3.315   2.712  1.00  0.00           C  
HETATM   52  O20 UNL     1       4.636  -3.520   4.072  1.00  0.00           O  
HETATM   53  C33 UNL     1      -1.427   0.306   0.272  1.00  0.00           C  
HETATM   54  O21 UNL     1      -0.972   1.009   1.460  1.00  0.00           O  
HETATM   55  C34 UNL     1      -1.327   2.355   1.504  1.00  0.00           C  
HETATM   56  O22 UNL     1      -0.592   3.170   2.126  1.00  0.00           O  
HETATM   57  C35 UNL     1      -2.531   2.889   0.852  1.00  0.00           C  
HETATM   58  C36 UNL     1      -2.211   4.010  -0.130  1.00  0.00           C  
HETATM   59  C37 UNL     1      -3.354   4.059  -0.869  1.00  0.00           C  
HETATM   60  O23 UNL     1      -4.008   5.220  -1.260  1.00  0.00           O  
HETATM   61  C38 UNL     1      -3.719   2.646  -1.148  1.00  0.00           C  
HETATM   62  O24 UNL     1      -4.231   2.200  -2.208  1.00  0.00           O  
HETATM   63  C39 UNL     1      -3.340   1.984   0.080  1.00  0.00           C  
HETATM   64  O25 UNL     1      -4.680   1.649   0.586  1.00  0.00           O  
HETATM   65  C40 UNL     1      -4.990   0.594  -0.330  1.00  0.00           C  
HETATM   66  C41 UNL     1      -6.167   0.189  -0.941  1.00  0.00           C  
HETATM   67  C42 UNL     1      -6.180  -0.889  -1.800  1.00  0.00           C  
HETATM   68  O26 UNL     1      -7.344  -1.305  -2.419  1.00  0.00           O  
HETATM   69  C43 UNL     1      -5.010  -1.595  -2.069  1.00  0.00           C  
HETATM   70  C44 UNL     1      -3.861  -1.172  -1.447  1.00  0.00           C  
HETATM   71  C45 UNL     1      -3.821  -0.098  -0.590  1.00  0.00           C  
HETATM   72  C46 UNL     1      -2.821   0.613   0.170  1.00  0.00           C  
HETATM   73  O27 UNL     1      -2.678  -1.900  -1.710  1.00  0.00           O  
HETATM   74  C47 UNL     1      -2.809  -3.301  -2.015  1.00  0.00           C  
HETATM   75  C48 UNL     1      -3.544  -3.954  -0.889  1.00  0.00           C  
HETATM   76  C49 UNL     1      -4.399  -5.000  -1.177  1.00  0.00           C  
HETATM   77  C50 UNL     1      -5.096  -5.581  -0.133  1.00  0.00           C  
HETATM   78  C51 UNL     1      -4.933  -5.124   1.153  1.00  0.00           C  
HETATM   79  O28 UNL     1      -5.658  -5.750   2.149  1.00  0.00           O  
HETATM   80  C52 UNL     1      -4.086  -4.085   1.455  1.00  0.00           C  
HETATM   81  O29 UNL     1      -3.943  -3.642   2.789  1.00  0.00           O  
HETATM   82  C53 UNL     1      -3.388  -3.499   0.423  1.00  0.00           C  
HETATM   83  C54 UNL     1      -3.666  -3.336  -3.279  1.00  0.00           C  
HETATM   84  O30 UNL     1      -2.964  -2.511  -4.186  1.00  0.00           O  
HETATM   85  C55 UNL     1      -5.008  -2.722  -3.017  1.00  0.00           C  
HETATM   86  H1  UNL     1       3.953   0.014  -0.617  1.00  0.00           H  
HETATM   87  H2  UNL     1       3.509  -0.281  -2.318  1.00  0.00           H  
HETATM   88  H3  UNL     1       1.584   0.820  -2.160  1.00  0.00           H  
HETATM   89  H4  UNL     1       5.612   2.972  -1.263  1.00  0.00           H  
HETATM   90  H5  UNL     1       7.047   5.388  -3.399  1.00  0.00           H  
HETATM   91  H6  UNL     1       4.369   7.625  -3.659  1.00  0.00           H  
HETATM   92  H7  UNL     1       1.532   7.109  -2.249  1.00  0.00           H  
HETATM   93  H8  UNL     1       2.427   7.988   0.568  1.00  0.00           H  
HETATM   94  H9  UNL     1      -0.504   8.506   1.632  1.00  0.00           H  
HETATM   95  H10 UNL     1      -2.117   7.449   1.501  1.00  0.00           H  
HETATM   96  H11 UNL     1      -0.850   0.098  -1.659  1.00  0.00           H  
HETATM   97  H12 UNL     1       0.814  -1.201  -1.022  1.00  0.00           H  
HETATM   98  H13 UNL     1      -0.432  -2.020   3.251  1.00  0.00           H  
HETATM   99  H14 UNL     1      -1.712  -3.587   4.367  1.00  0.00           H  
HETATM  100  H15 UNL     1       1.878  -6.695   4.298  1.00  0.00           H  
HETATM  101  H16 UNL     1       4.264  -5.639   2.643  1.00  0.00           H  
HETATM  102  H17 UNL     1       6.061  -2.807  -0.886  1.00  0.00           H  
HETATM  103  H18 UNL     1       8.821  -3.288   1.346  1.00  0.00           H  
HETATM  104  H19 UNL     1       8.241  -3.567   3.230  1.00  0.00           H  
HETATM  105  H20 UNL     1       5.352  -3.668   4.759  1.00  0.00           H  
HETATM  106  H21 UNL     1      -1.370  -0.808   0.479  1.00  0.00           H  
HETATM  107  H22 UNL     1      -3.209   3.295   1.685  1.00  0.00           H  
HETATM  108  H23 UNL     1      -3.909   5.630  -2.180  1.00  0.00           H  
HETATM  109  H24 UNL     1      -7.115   0.721  -0.750  1.00  0.00           H  
HETATM  110  H25 UNL     1      -7.352  -2.080  -3.036  1.00  0.00           H  
HETATM  111  H26 UNL     1      -3.156   0.313   1.261  1.00  0.00           H  
HETATM  112  H27 UNL     1      -1.860  -3.769  -2.163  1.00  0.00           H  
HETATM  113  H28 UNL     1      -4.507  -5.347  -2.197  1.00  0.00           H  
HETATM  114  H29 UNL     1      -5.774  -6.407  -0.384  1.00  0.00           H  
HETATM  115  H30 UNL     1      -6.278  -6.512   1.973  1.00  0.00           H  
HETATM  116  H31 UNL     1      -4.454  -4.075   3.528  1.00  0.00           H  
HETATM  117  H32 UNL     1      -2.727  -2.696   0.646  1.00  0.00           H  
HETATM  118  H33 UNL     1      -3.665  -4.341  -3.692  1.00  0.00           H  
HETATM  119  H34 UNL     1      -2.271  -3.057  -4.609  1.00  0.00           H  
HETATM  120  H35 UNL     1      -5.362  -2.269  -4.001  1.00  0.00           H  
HETATM  121  H36 UNL     1      -5.803  -3.453  -2.780  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   45
CONECT    3    4
CONECT    4    5   86   87
CONECT    5    6   31   88
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   17
CONECT   10   11   89
CONECT   11   12   13   13
CONECT   12   90
CONECT   13   14   15
CONECT   14   91
CONECT   15   16   17   17
CONECT   16   92
CONECT   17   18
CONECT   18   19   26   26
CONECT   19   20   21   21
CONECT   20   93
CONECT   21   22   23
CONECT   22   94
CONECT   23   24   25   25
CONECT   24   95
CONECT   25   26   58
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   53   96
CONECT   31   32   97
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   98
CONECT   37   38   39   39
CONECT   38   99
CONECT   39   40   41
CONECT   40  100
CONECT   41   42   43   43
CONECT   42  101
CONECT   43   44
CONECT   44   45   45   51
CONECT   45   46
CONECT   46   47   47  102
CONECT   47   48   49
CONECT   48  103
CONECT   49   50   51   51
CONECT   50  104
CONECT   51   52
CONECT   52  105
CONECT   53   54   72  106
CONECT   54   55
CONECT   55   56   56   57
CONECT   57   58   63  107
CONECT   58   59   59
CONECT   59   60   61
CONECT   60  108
CONECT   61   62   62   63
CONECT   63   64   72
CONECT   64   65
CONECT   65   66   66   71
CONECT   66   67  109
CONECT   67   68   69   69
CONECT   68  110
CONECT   69   70   85
CONECT   70   71   71   73
CONECT   71   72
CONECT   72  111
CONECT   73   74
CONECT   74   75   83  112
CONECT   75   76   76   82
CONECT   76   77  113
CONECT   77   78   78  114
CONECT   78   79   80
CONECT   79  115
CONECT   80   81   82   82
CONECT   81  116
CONECT   82  117
CONECT   83   84   85  118
CONECT   84  119
CONECT   85  120  121
END
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SMILES for HMDB0303699 (Mongolicain A)

OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C=C1
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INCHI for HMDB0303699 (Mongolicain A)

InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC55H36O30
Average Molecular Weight1176.8563
Monoisotopic Molecular Weight1176.129139812
IUPAC Name45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
Traditional Name45-(3,4-dihydroxyphenyl)-7,8,9,12,13,14,25,26,27,30,31,32,35,41,44-pentadecahydroxy-3,18,21,38,46,51,54-heptaoxadodecacyclo[27.21.3.3³⁴,⁵⁰.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁵³.0³⁷,⁴⁹.0³⁹,⁴⁸.0⁴²,⁴⁷.0³⁷,⁵⁶]hexapentaconta-5(10),6,8,11,13,15,23(28),24,26,29,31,33(53),34,39,41,47-hexadecaene-4,17,22,36,52,55-hexone
CAS Registry NumberNot Available
SMILES
OC1CC2=C(O)C=C3OC45C(C6OC(=O)C4C(=C(O)C5=O)C4=C5C(=C(O)C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC4COC(=O)C7=CC(O)=C(O)C(O)=C7C7=C(C=C(O)C(O)=C7O)C(=O)OC4C6OC5=O)C3=C2OC1C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C55H36O30/c56-15-2-1-10(3-17(15)58)44-21(62)4-11-16(57)8-22-27(45(11)81-44)32-47-48-46-23(9-79-50(74)12-5-18(59)34(63)37(66)24(12)25-13(52(76)82-46)6-19(60)35(64)38(25)67)80-51(75)14-7-20(61)36(65)39(68)26(14)28-30(53(77)84-48)29(41(70)43(72)40(28)69)31-33(54(78)83-47)55(32,85-22)49(73)42(31)71/h1-3,5-8,21,23,32-33,44,46-48,56-72H,4,9H2
InChI KeyGCVPUYDXNUQSNY-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
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavan-3-ol
  • Hydroxyflavonoid
  • Flavan
  • Pentacarboxylic acid or derivatives
  • Flavonoid
  • Gallic acid or derivatives
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Coumaran
  • Catechol
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Delta valerolactone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Delta_valerolactone
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Lactone
  • Secondary alcohol
  • Carboxylic acid ester
  • Ketone
  • Oxacycle
  • Ether
  • Enol
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.29ALOGPS
logP3.15ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.57ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area510.94 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity273.97 m³·mol⁻¹ChemAxon
Polarizability105.91 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+306.25332859911
AllCCS[M+H-H2O]+306.99232859911
AllCCS[M+Na]+305.30932859911
AllCCS[M+NH4]+305.52632859911
AllCCS[M-H]-298.71932859911
AllCCS[M+Na-2H]-303.99632859911
AllCCS[M+HCOO]-309.73232859911
DeepCCS[M-2H]-350.95530932474
DeepCCS[M+Na]+324.44930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 10V, Positive-QTOFsplash10-0a6r-5907000020-c3304bbd1a5aeae41b692016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 20V, Positive-QTOFsplash10-0a6s-9822000000-b7c2b6a3f1e370b57b1f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 40V, Positive-QTOFsplash10-0a70-4097001260-780d8ebf1d808e9218c32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 10V, Negative-QTOFsplash10-004i-1900000000-44f05a1231fef65c83b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 20V, Negative-QTOFsplash10-0pdi-2900000010-093cd98c250f74d7b7772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 40V, Negative-QTOFsplash10-05mo-6960000005-f48bdd07525923b5dccc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 10V, Positive-QTOFsplash10-004i-0900000000-a30e36e6b817f0fab9ca2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 20V, Positive-QTOFsplash10-004i-1900000000-8a080e6253f0255abded2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 40V, Positive-QTOFsplash10-00fr-5900000000-4facf35122d507f7dffd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 10V, Negative-QTOFsplash10-004i-0900000000-4a1e3e439fc0f7baf7d12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 20V, Negative-QTOFsplash10-004i-1900000000-f24e057a7b6026bae4702021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mongolicain A 40V, Negative-QTOFsplash10-014r-7900000000-44f3cc5d113064d265ac2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB018732
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16132762
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available