NP-MRD: Showing NP-Card for Sanguiin H6 (NP0045401)

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Record Information

Version

1.0

Created at

2022-03-17 19:19:20 UTC

Updated at

2022-03-17 19:19:20 UTC

NP-MRD ID

NP0045401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sanguiin H6

Description

Sanguiin H6 belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. It has sanguisorbic acid ester groups as linking units between glucopyranose moieties. Sanguiin H-6 can be found in Rosaceae such as the great burnet (Sanguisorba officinalis), in strawberries (Fragaria × ananassa) and in Rubus species such as red raspberries (Rubus idaeus) or cloudberries (Rubus chamaemorus). Sanguiin H6 is an extremely weak basic (essentially neutral) compound (based on its pKa). It is an isomer of agrimoniin. Outside of the human body, sanguiin H6 has been detected, but not quantified in, red raspberries. This could make sanguiin H6 a potential biomarker for the consumption of these foods. Sanguiin H-6 is dimer of casuarictin linked by a bond between the gallic acid residue and one of the hexahydroxydiphenic acid units. Sanguiin H-6 contributes to the antioxidant capacity of raspberries. Sanguiin H6 is found in Rosa henryi, Rubus chingii, Rubus coreanus, Rubus phoenicolasius and Sanguisorba officinalis. It was first documented in 2008 (PMID: 18650134). Sanguiin H-6 is an ellagitannin (PMID: 21416518).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208592D          

134149  0  0  0  0            999 V2000
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M  END

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M  END


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133134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2

> <INCHI_KEY>
FFZOOOCGCNFHAQ-UHFFFAOYSA-N

> <FORMULA>
C82H54O52

> <MOLECULAR_WEIGHT>
1871.275

> <EXACT_MASS>
1870.158112072

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
162.59301852947561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
6.907485273333332

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
16

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.189723266670259

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.893286539932416

> <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922756078

> <JCHEM_POLAR_SURFACE_AREA>
877.3600000000006

> <JCHEM_REFRACTIVITY>
424.0084999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

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  O   UNK     0     -13.014   1.046   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -13.014  -0.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.509  -0.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.509   1.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.856   1.794   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -15.856   3.291   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -11.518  -0.747   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.872  -0.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.124  -2.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.872  -3.440   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.518  -3.440   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.881   1.944   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.731   3.440   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.235   3.440   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -15.856  -7.180   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -15.856  -5.684   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.509  -4.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.509  -3.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.014  -3.440   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.014  -4.936   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -18.399  -5.684   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -17.053  -4.936   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.053  -3.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.856  -2.692   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.856  -1.196   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.053  -0.448   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -18.399  -1.196   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.399  -2.692   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.629  -2.093   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.881  -0.747   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.629   0.599   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.124   0.599   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.872   1.944   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.872   3.440   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.518   3.440   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.235  -0.747   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.739  -0.747   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.739  -2.393   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -17.053   1.046   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -18.399   1.794   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.991   6.432   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.487   6.432   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.235   5.086   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.731   4.936   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.629   6.282   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.881   7.629   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.235   7.629   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.487   8.975   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -13.762   6.282   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.266   6.282   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.518   4.936   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.872   4.936   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.124   6.282   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.872   7.629   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.124   8.975   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.629   8.975   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -11.518   7.629   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -12.266   8.975   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.291   0.599   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.337  -0.747   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.983   0.300   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.479   0.300   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.227  -1.046   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.479  -2.393   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.983  -2.393   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.983  -3.889   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.479  -3.889   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.676  -8.676   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       7.329  -7.778   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.329  -6.282   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.983  -5.534   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.637  -6.282   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.637  -7.778   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       3.291  -8.676   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       1.944   1.495   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       0.598   0.749   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.598  -0.747   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.747  -1.645   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.093  -0.747   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -2.093   0.749   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -0.747   1.495   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -0.747   3.141   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       1.944  -1.645   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       1.944  -3.141   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       3.291  -3.889   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       3.291  -5.534   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.944  -6.282   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       1.944  -7.778   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -0.747  -3.141   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       0.598  -3.889   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       0.598  -5.534   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -0.747  -6.282   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       9.872  -1.046   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      10.620   0.300   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       9.872   1.645   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       8.227   1.645   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       7.479   2.991   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       7.479   4.637   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       5.983   4.637   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      12.116   0.300   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      12.116  -1.196   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      12.116  -2.692   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      10.620   2.991   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      10.620   4.637   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      12.116   4.637   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       5.235  10.171   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0       5.983   8.825   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       5.235   7.479   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0       3.739   7.479   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       8.376  10.171   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       7.479   8.825   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       8.376   7.479   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       7.479   6.132   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       5.983   6.132   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      14.509   7.479   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      13.014   7.479   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      12.116   6.132   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      10.620   6.132   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       9.872   7.479   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      10.620   8.825   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      12.116   8.825   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      13.014  10.171   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       9.872  10.171   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0       5.983  -8.676   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0       5.983 -10.171   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      16.903  -3.889   0.000  0.00  0.00           O+0
HETATM  127  C   UNK     0      16.006  -2.542   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      14.509  -2.542   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      13.762  -1.196   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      14.509   0.150   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      16.006   0.150   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      16.753   1.495   0.000  0.00  0.00           O+0
HETATM  133  C   UNK     0      16.753  -1.196   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0      18.399  -1.196   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   19                                                       
CONECT   12   13   31                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   11   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   18   23   25                                                  
CONECT   25    3   24   26                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29    9   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   12   30   32                                                  
CONECT   32    8   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34                                                            
CONECT   36   30   37                                                       
CONECT   37   36   38   79                                                  
CONECT   38   37                                                            
CONECT   39    5   26   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   13   43   45                                                  
CONECT   45   44   46   53                                                  
CONECT   46   45   47   56                                                  
CONECT   47   42   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   34   51   53                                                  
CONECT   53   45   52   54                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54                                                            
CONECT   56   46                                                            
CONECT   57   50   54   58                                                  
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   59   61   85                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   96                                                  
CONECT   63   62   64   93                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   68   70  124                                                  
CONECT   70   69   71                                                       
CONECT   71   66   70   72                                                  
CONECT   72   71   73   86                                                  
CONECT   73   72   74  124                                                  
CONECT   74   73                                                            
CONECT   75   76                                                            
CONECT   76   75   77   81                                                  
CONECT   77   76   78   83                                                  
CONECT   78   77   79                                                       
CONECT   79   37   78   80                                                  
CONECT   80   79   81                                                       
CONECT   81   76   80   82                                                  
CONECT   82   81                                                            
CONECT   83   77   84                                                       
CONECT   84   83   85   90                                                  
CONECT   85   60   84   86                                                  
CONECT   86   72   85   87                                                  
CONECT   87   86   88   91                                                  
CONECT   88   87                                                            
CONECT   89   90                                                            
CONECT   90   84   89   91                                                  
CONECT   91   87   90   92                                                  
CONECT   92   91                                                            
CONECT   93   63   94                                                       
CONECT   94   93   95  100                                                  
CONECT   95   94   96  103                                                  
CONECT   96   62   95   97                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  113                                                  
CONECT   99   98                                                            
CONECT  100   94  101                                                       
CONECT  101  100  102  129                                                  
CONECT  102  101                                                            
CONECT  103   95  104                                                       
CONECT  104  103  105  118                                                  
CONECT  105  104                                                            
CONECT  106  107                                                            
CONECT  107  106  108  111                                                  
CONECT  108  107  109  114                                                  
CONECT  109  108                                                            
CONECT  110  111                                                            
CONECT  111  107  110  112                                                  
CONECT  112  111  113  119                                                  
CONECT  113   98  112  114                                                  
CONECT  114  108  113                                                       
CONECT  115  116                                                            
CONECT  116  115  117  121                                                  
CONECT  117  116  118                                                       
CONECT  118  104  117  119                                                  
CONECT  119  112  118  120                                                  
CONECT  120  119  121  123                                                  
CONECT  121  116  120  122                                                  
CONECT  122  121                                                            
CONECT  123  120                                                            
CONECT  124   69   73  125                                                  
CONECT  125  124                                                            
CONECT  126  127                                                            
CONECT  127  126  128  133                                                  
CONECT  128  127  129                                                       
CONECT  129  101  128  130                                                  
CONECT  130  129  131                                                       
CONECT  131  130  132  133                                                  
CONECT  132  131                                                            
CONECT  133  127  131  134                                                  
CONECT  134  133                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  298    0
END

View in JSmol

Synonyms

Value	Source
Sanguiin H 6	HMDB
Sanguiin H-6	HMDB
36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₈₂H₅₄O₅₂

Average Mass

1871.2750 Da

Monoisotopic Mass

1870.15811 Da

IUPAC Name

36-{5-[({7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl}oxy)carbonyl]-2,3-dihydroxyphenoxy}-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

82978-00-5

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C(OC4=CC(=CC(O)=C4O)C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-70-68(130-77(118)20-9-30(90)50(98)57(105)39(20)41-22(79(120)132-70)11-32(92)52(100)59(41)107)65-35(126-81)13-123-74(115)17-6-27(87)53(101)60(108)42(17)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-69-67(129-76(117)19-8-29(89)49(97)56(104)38(19)40-21(78(119)131-69)10-31(91)51(99)58(40)106)64-34(125-82)12-122-73(114)16-5-26(86)47(95)54(102)36(16)37-18(75(116)127-64)7-28(88)48(96)55(37)103/h1-11,34-35,64-65,67-70,81-111H,12-13H2

InChI Key

FFZOOOCGCNFHAQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fragaria x ananassa	FooDB	PHYTOHUB
Rosa henryi	LOTUS Database	35616633
Rubus chingii	LOTUS Database	35616633
Rubus coreanus	LOTUS Database	35616633
Rubus idaeus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rubus phoenicolasius	LOTUS Database	35616633
Sanguisorba officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Carboxylic acid ester
Lactone
Polyol
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.03	ALOGPS
logP	6.91	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.89	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	877.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	424.01 m³·mol⁻¹	ChemAxon
Polarizability	162.59 Å³	ChemAxon
Number of Rings	16	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0029526

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020491

KNApSAcK ID

Not Available

Chemspider ID

23170960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sanguiin H-6

METLIN ID

Not Available

PubChem Compound

16181831

PDB ID

Not Available

ChEBI ID

229567

Good Scents ID

Not Available

References

General References

Franceschi P, Vrhovsek U, Guella G: Ion mobility mass spectrometric investigation of ellagitannins and their non-covalent aggregates. Rapid Commun Mass Spectrom. 2011 Apr 15;25(7):827-33. doi: 10.1002/rcm.4932. Epub 2011 Mar 14. [PubMed:21416518 ]
McDougall G, Martinussen I, Stewart D: Towards fruitful metabolomics: high throughput analyses of polyphenol composition in berries using direct infusion mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2008 Aug 15;871(2):362-9. doi: 10.1016/j.jchromb.2008.06.032. Epub 2008 Jun 27. [PubMed:18650134 ]

Showing NP-Card for Sanguiin H6 (NP0045401)

MOL for NP0045401 (Sanguiin H6)

3D MOL for NP0045401 (Sanguiin H6)

3D SDF for NP0045401 (Sanguiin H6)

3D-SDF for NP0045401 (Sanguiin H6)

PDB for NP0045401 (Sanguiin H6)

3D PDB for NP0045401 (Sanguiin H6)

SMILES for NP0045401 (Sanguiin H6)

INCHI for NP0045401 (Sanguiin H6)

Structure for NP0045401 (Sanguiin H6)

3D Structure for NP0045401 (Sanguiin H6)