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Showing metabocard for Pavetannin C1 (HMDB0037670)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:55:49 UTC
Update Date2022-03-07 02:55:27 UTC
HMDB IDHMDB0037670
Secondary Accession Numbers
  • HMDB37670
Metabolite Identification
Common NamePavetannin C1
DescriptionPavetannin C1 belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Pavetannin C1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, pavetannin C1 has been detected, but not quantified in, ceylon cinnamons and herbs and spices. This could make pavetannin C1 a potential biomarker for the consumption of these foods.
Structure
Data?1563863070
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037670 (Pavetannin C1)


  Mrv0541 05061309562D          

 84 96  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0037670 (Pavetannin C1)

HMDB0037670
     RDKit          3D
Pavetannin C1
132144  0  0  0  0  0  0  0  0999 V2000
    2.0280    2.0650    5.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    1.5163    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.2730    3.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -0.2770    2.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -1.5172    2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    0.4671    2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.7294    2.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    2.2681    3.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    2.3368    1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0037670 (Pavetannin C1)


  Mrv0541 05061309562D          

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M  END
> <DATABASE_ID>
HMDB0037670

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=CC(O)=C(C5C(O)C(OC6=C5C(O)=CC(O)=C6)C5=CC(O)=C(O)C=C5)C(O)=C34)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2

> <INCHI_KEY>
VFVVDFLDUBZQGX-UHFFFAOYSA-N

> <FORMULA>
C60H48O24

> <MOLECULAR_WEIGHT>
1153.0087

> <EXACT_MASS>
1152.253552464

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
113.54166130080155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
6.231808093333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.986142087044579

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.599831301546576

> <JCHEM_PKA_STRONGEST_BASIC>
-5.009565395212978

> <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001

> <JCHEM_REFRACTIVITY>
289.2128999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037670 (Pavetannin C1)

HMDB0037670
     RDKit          3D
Pavetannin C1
132144  0  0  0  0  0  0  0  0999 V2000
    2.0280    2.0650    5.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    1.5163    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.2730    3.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -0.2770    2.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162   -1.5172    2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    0.4671    2.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.7294    2.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    2.2681    3.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    2.3368    1.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510    1.5900    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    2.2593    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8512    0.0361    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4070    3.4039    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0497   -2.9753   -3.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -3.4470   -3.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  2  0
 39 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 66 68  2  0
 60 69  1  0
 69 70  1  0
 69 71  1  0
 32 72  1  0
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 74 75  2  0
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 76 77  2  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 79 81  2  0
 73 82  1  0
 73 83  1  0
 83 84  1  0
  8  2  1  0
 18 11  1  0
 28 22  1  0
 83 30  1  0
 21  6  1  0
 82 26  1  0
 37 31  1  0
 47 40  1  0
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 29100  1  0
 30101  1  0
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 76127  1  0
 78128  1  0
 80129  1  0
 81130  1  0
 83131  1  0
 84132  1  0
M  END
Download

PDB for HMDB0037670 (Pavetannin C1)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.018  -1.555   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.275  -4.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.327  -3.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.605  -7.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.275  -6.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.935  -9.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.667  -3.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.929 -10.935   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.665  -3.881   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.605  -8.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.672  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.621  -2.467   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.329  -3.873   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.018  -3.111   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.997  -3.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.260 -11.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.621  -4.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.335  -1.555   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.937  -7.072   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.337  -5.405   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.592 -11.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.669  -5.413   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.007  -6.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.260  -9.382   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.007  -3.103   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.930  -8.612   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.669  -3.873   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.943  -6.302   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.667  -1.563   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.272  -8.631   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.355  -0.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.682  -6.175   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.586 -13.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.943  -4.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.997  -0.785   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.597 -10.946   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.253 -13.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.603  -9.406   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.661  -3.111   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.592  -9.374   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.249 -14.004   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.917 -14.015   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.007  -7.708   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.675  -7.715   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.685  -1.571   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.586 -10.908   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.661  -1.571   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.919 -13.229   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.015  -0.809   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.991  -0.801   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.242 -11.666   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.582 -13.993   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.345  -8.485   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.023   0.739   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.913 -10.887   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.329  -1.571   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.575 -15.533   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.355   0.739   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.983  -3.881   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.271  -8.582   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.243 -15.544   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.685   1.509   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       4.937  -9.337   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.906 -16.309   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -3.321  -3.119   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.997  -5.413   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.708  -2.349   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.252 -10.922   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.999  -1.563   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.474  -6.138   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.337  -0.793   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      14.279  -7.091   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.214  -6.337   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      17.055 -11.617   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      12.910 -15.555   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       6.229 -13.206   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.050 -14.148   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -1.991   0.739   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      15.353  -1.579   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      15.361   1.501   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       6.203 -16.417   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       3.343 -10.025   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       3.572 -11.639   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -4.667  -0.801   0.000  0.00  0.00           O+0
CONECT    1   11   12   14   31                                             
CONECT    2    9    5   17                                                  
CONECT    3   18   15    9                                                  
CONECT    4    5   10   28                                                  
CONECT    5    4    2   19                                                  
CONECT    6   10    8   30                                                  
CONECT    7   15   13   29                                                  
CONECT    8    6   16   21                                                  
CONECT    9    2   14    3                                                  
CONECT   10    6    4   24                                                  
CONECT   11    1   18                                                       
CONECT   12    1   17                                                       
CONECT   13    7   20   25                                                  
CONECT   14    9    1   67                                                  
CONECT   15    7    3   66                                                  
CONECT   16    8   36   37                                                  
CONECT   17   12   34    2                                                  
CONECT   18    3   11   35                                                  
CONECT   19    5   26                                                       
CONECT   20   13   23   32                                                  
CONECT   21    8   33                                                       
CONECT   22   27   23                                                       
CONECT   23   20   43   22                                                  
CONECT   24   26   68   10                                                  
CONECT   25   13   27   69                                                  
CONECT   26   24   19   40                                                  
CONECT   27   22   25   39                                                  
CONECT   28   34   70    4                                                  
CONECT   29   35   71    7                                                  
CONECT   30    6   38   72                                                  
CONECT   31    1   45   58                                                  
CONECT   32   20   44   73                                                  
CONECT   33   21   41   42                                                  
CONECT   34   28   17                                                       
CONECT   35   29   18                                                       
CONECT   36   16   74   38                                                  
CONECT   37   16   42                                                       
CONECT   38   30   36                                                       
CONECT   39   27   47   59                                                  
CONECT   40   26   46   60                                                  
CONECT   41   33   48   61                                                  
CONECT   42   33   75   37                                                  
CONECT   43   23   53                                                       
CONECT   44   32   53                                                       
CONECT   45   31   49                                                       
CONECT   46   40   51                                                       
CONECT   47   39   50                                                       
CONECT   48   41   52                                                       
CONECT   49   45   79   54                                                  
CONECT   50   47   78   56                                                  
CONECT   51   46   76   55                                                  
CONECT   52   48   77   57                                                  
CONECT   53   44   82   43                                                  
CONECT   54   62   80   49                                                  
CONECT   55   63   83   51                                                  
CONECT   56   65   84   50                                                  
CONECT   57   64   81   52                                                  
CONECT   58   31   62                                                       
CONECT   59   39   65                                                       
CONECT   60   40   63                                                       
CONECT   61   41   64                                                       
CONECT   62   54   58                                                       
CONECT   63   55   60                                                       
CONECT   64   57   61                                                       
CONECT   65   56   59                                                       
CONECT   66   15                                                            
CONECT   67   14                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   36                                                            
CONECT   75   42                                                            
CONECT   76   51                                                            
CONECT   77   52                                                            
CONECT   78   50                                                            
CONECT   79   49                                                            
CONECT   80   54                                                            
CONECT   81   57                                                            
CONECT   82   53                                                            
CONECT   83   55                                                            
CONECT   84   56                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  192    0
END
Download

3D PDB for HMDB0037670 (Pavetannin C1)

COMPND    HMDB0037670
HETATM    1  O1  UNL     1       2.028   2.065   5.372  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.649   1.516   4.260  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.310   0.273   3.780  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.932  -0.277   2.656  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.616  -1.517   2.145  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.892   0.467   2.053  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.247   1.729   2.533  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.639   2.268   3.628  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.259   2.337   1.782  1.00  0.00           O  
HETATM   10  C7  UNL     1       6.451   1.590   1.504  1.00  0.00           C  
HETATM   11  C8  UNL     1       7.300   2.259   0.491  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.603   2.542   0.809  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.431   3.150  -0.104  1.00  0.00           C  
HETATM   14  C11 UNL     1       8.977   3.502  -1.379  1.00  0.00           C  
HETATM   15  O4  UNL     1       9.889   4.116  -2.236  1.00  0.00           O  
HETATM   16  C12 UNL     1       7.678   3.219  -1.692  1.00  0.00           C  
HETATM   17  O5  UNL     1       7.250   3.576  -2.964  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.823   2.599  -0.777  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.085   0.156   1.097  1.00  0.00           C  
HETATM   20  O6  UNL     1       6.809  -0.147  -0.032  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.636   0.082   0.815  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.098  -1.078   0.147  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.647  -2.325   0.225  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.789  -2.462   1.014  1.00  0.00           O  
HETATM   25  C18 UNL     1       4.112  -3.407  -0.436  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.958  -3.198  -1.212  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.347  -1.969  -1.334  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.941  -0.921  -0.645  1.00  0.00           C  
HETATM   29  O8  UNL     1       2.412   0.357  -0.712  1.00  0.00           O  
HETATM   30  C22 UNL     1       1.085  -1.780  -2.147  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.168  -1.902  -1.357  1.00  0.00           C  
HETATM   32  C24 UNL     1      -0.416  -3.148  -0.823  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.538  -3.306  -0.056  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.407  -2.233   0.179  1.00  0.00           C  
HETATM   35  O9  UNL     1      -3.532  -2.412   0.957  1.00  0.00           O  
HETATM   36  C27 UNL     1      -2.124  -1.009  -0.373  1.00  0.00           C  
HETATM   37  C28 UNL     1      -1.002  -0.826  -1.153  1.00  0.00           C  
HETATM   38  O10 UNL     1      -0.788   0.418  -1.692  1.00  0.00           O  
HETATM   39  C29 UNL     1      -1.854   1.345  -1.781  1.00  0.00           C  
HETATM   40  C30 UNL     1      -1.434   2.592  -2.409  1.00  0.00           C  
HETATM   41  C31 UNL     1      -0.901   2.586  -3.680  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.469   3.786  -4.246  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.554   4.974  -3.582  1.00  0.00           C  
HETATM   44  O11 UNL     1      -0.103   6.151  -4.201  1.00  0.00           O  
HETATM   45  C34 UNL     1      -1.087   4.996  -2.304  1.00  0.00           C  
HETATM   46  O12 UNL     1      -1.177   6.175  -1.623  1.00  0.00           O  
HETATM   47  C35 UNL     1      -1.515   3.791  -1.750  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.511   1.466  -0.454  1.00  0.00           C  
HETATM   49  O13 UNL     1      -3.644   2.307  -0.629  1.00  0.00           O  
HETATM   50  C37 UNL     1      -3.050   0.141  -0.004  1.00  0.00           C  
HETATM   51  C38 UNL     1      -3.223   0.099   1.484  1.00  0.00           C  
HETATM   52  C39 UNL     1      -2.080   0.223   2.263  1.00  0.00           C  
HETATM   53  O14 UNL     1      -0.873   0.414   1.648  1.00  0.00           O  
HETATM   54  C40 UNL     1      -2.186   0.148   3.631  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.408  -0.048   4.229  1.00  0.00           C  
HETATM   56  O15 UNL     1      -3.465  -0.131   5.632  1.00  0.00           O  
HETATM   57  C42 UNL     1      -4.544  -0.169   3.464  1.00  0.00           C  
HETATM   58  C43 UNL     1      -4.446  -0.091   2.075  1.00  0.00           C  
HETATM   59  O16 UNL     1      -5.614  -0.208   1.337  1.00  0.00           O  
HETATM   60  C44 UNL     1      -6.851   0.036   1.943  1.00  0.00           C  
HETATM   61  C45 UNL     1      -7.296   1.439   1.929  1.00  0.00           C  
HETATM   62  C46 UNL     1      -6.389   2.446   2.146  1.00  0.00           C  
HETATM   63  C47 UNL     1      -6.839   3.751   2.145  1.00  0.00           C  
HETATM   64  C48 UNL     1      -8.165   4.107   1.936  1.00  0.00           C  
HETATM   65  O17 UNL     1      -8.538   5.435   1.951  1.00  0.00           O  
HETATM   66  C49 UNL     1      -9.090   3.094   1.716  1.00  0.00           C  
HETATM   67  O18 UNL     1     -10.407   3.404   1.504  1.00  0.00           O  
HETATM   68  C50 UNL     1      -8.616   1.802   1.722  1.00  0.00           C  
HETATM   69  C51 UNL     1      -6.987  -0.643   3.287  1.00  0.00           C  
HETATM   70  O19 UNL     1      -7.125  -2.025   3.012  1.00  0.00           O  
HETATM   71  C52 UNL     1      -5.809  -0.383   4.172  1.00  0.00           C  
HETATM   72  O20 UNL     1       0.412  -4.233  -1.036  1.00  0.00           O  
HETATM   73  C53 UNL     1       1.145  -4.289  -2.286  1.00  0.00           C  
HETATM   74  C54 UNL     1       0.745  -5.424  -3.102  1.00  0.00           C  
HETATM   75  C55 UNL     1      -0.573  -5.808  -3.199  1.00  0.00           C  
HETATM   76  C56 UNL     1      -0.967  -6.882  -3.975  1.00  0.00           C  
HETATM   77  C57 UNL     1      -0.027  -7.623  -4.696  1.00  0.00           C  
HETATM   78  O21 UNL     1      -0.435  -8.690  -5.465  1.00  0.00           O  
HETATM   79  C58 UNL     1       1.310  -7.234  -4.597  1.00  0.00           C  
HETATM   80  O22 UNL     1       2.220  -7.977  -5.317  1.00  0.00           O  
HETATM   81  C59 UNL     1       1.652  -6.156  -3.809  1.00  0.00           C  
HETATM   82  O23 UNL     1       2.493  -4.357  -1.854  1.00  0.00           O  
HETATM   83  C60 UNL     1       1.027  -3.015  -3.075  1.00  0.00           C  
HETATM   84  O24 UNL     1       2.058  -2.896  -3.967  1.00  0.00           O  
HETATM   85  H1  UNL     1       1.190   2.637   5.194  1.00  0.00           H  
HETATM   86  H2  UNL     1       1.536  -0.325   4.283  1.00  0.00           H  
HETATM   87  H3  UNL     1       1.920  -2.098   2.548  1.00  0.00           H  
HETATM   88  H4  UNL     1       3.928   3.254   3.979  1.00  0.00           H  
HETATM   89  H5  UNL     1       7.036   1.595   2.453  1.00  0.00           H  
HETATM   90  H6  UNL     1       9.022   2.297   1.810  1.00  0.00           H  
HETATM   91  H7  UNL     1      10.448   3.359   0.193  1.00  0.00           H  
HETATM   92  H8  UNL     1       9.633   4.389  -3.177  1.00  0.00           H  
HETATM   93  H9  UNL     1       6.283   3.364  -3.187  1.00  0.00           H  
HETATM   94  H10 UNL     1       5.821   2.405  -1.085  1.00  0.00           H  
HETATM   95  H11 UNL     1       6.396  -0.461   1.982  1.00  0.00           H  
HETATM   96  H12 UNL     1       7.694  -0.551   0.157  1.00  0.00           H  
HETATM   97  H13 UNL     1       4.422   0.963   0.117  1.00  0.00           H  
HETATM   98  H14 UNL     1       6.212  -3.359   1.095  1.00  0.00           H  
HETATM   99  H15 UNL     1       4.576  -4.395  -0.356  1.00  0.00           H  
HETATM  100  H16 UNL     1       1.651   0.637  -1.256  1.00  0.00           H  
HETATM  101  H17 UNL     1       1.136  -0.878  -2.769  1.00  0.00           H  
HETATM  102  H18 UNL     1      -1.771  -4.265   0.386  1.00  0.00           H  
HETATM  103  H19 UNL     1      -3.702  -3.342   1.332  1.00  0.00           H  
HETATM  104  H20 UNL     1      -2.650   0.905  -2.470  1.00  0.00           H  
HETATM  105  H21 UNL     1      -0.788   1.699  -4.295  1.00  0.00           H  
HETATM  106  H22 UNL     1      -0.040   3.793  -5.261  1.00  0.00           H  
HETATM  107  H23 UNL     1      -0.129   7.037  -3.778  1.00  0.00           H  
HETATM  108  H24 UNL     1      -0.891   7.080  -1.940  1.00  0.00           H  
HETATM  109  H25 UNL     1      -1.921   3.874  -0.736  1.00  0.00           H  
HETATM  110  H26 UNL     1      -1.874   1.967   0.305  1.00  0.00           H  
HETATM  111  H27 UNL     1      -4.128   2.463   0.209  1.00  0.00           H  
HETATM  112  H28 UNL     1      -4.014  -0.065  -0.466  1.00  0.00           H  
HETATM  113  H29 UNL     1      -0.040   0.505   2.185  1.00  0.00           H  
HETATM  114  H30 UNL     1      -1.286   0.245   4.226  1.00  0.00           H  
HETATM  115  H31 UNL     1      -2.639   0.061   6.185  1.00  0.00           H  
HETATM  116  H32 UNL     1      -7.622  -0.508   1.291  1.00  0.00           H  
HETATM  117  H33 UNL     1      -5.341   2.298   2.314  1.00  0.00           H  
HETATM  118  H34 UNL     1      -6.118   4.557   2.313  1.00  0.00           H  
HETATM  119  H35 UNL     1      -9.480   5.737   1.814  1.00  0.00           H  
HETATM  120  H36 UNL     1     -10.793   4.320   1.482  1.00  0.00           H  
HETATM  121  H37 UNL     1      -9.338   1.014   1.554  1.00  0.00           H  
HETATM  122  H38 UNL     1      -7.938  -0.322   3.734  1.00  0.00           H  
HETATM  123  H39 UNL     1      -7.558  -2.163   2.140  1.00  0.00           H  
HETATM  124  H40 UNL     1      -5.996   0.439   4.904  1.00  0.00           H  
HETATM  125  H41 UNL     1      -5.649  -1.305   4.811  1.00  0.00           H  
HETATM  126  H42 UNL     1      -1.343  -5.281  -2.664  1.00  0.00           H  
HETATM  127  H43 UNL     1      -1.997  -7.195  -4.057  1.00  0.00           H  
HETATM  128  H44 UNL     1      -1.373  -9.002  -5.557  1.00  0.00           H  
HETATM  129  H45 UNL     1       3.208  -7.843  -5.360  1.00  0.00           H  
HETATM  130  H46 UNL     1       2.693  -5.844  -3.727  1.00  0.00           H  
HETATM  131  H47 UNL     1       0.050  -2.975  -3.610  1.00  0.00           H  
HETATM  132  H48 UNL     1       2.838  -3.447  -3.752  1.00  0.00           H  
CONECT    1    2   85
CONECT    2    3    3    8
CONECT    3    4   86
CONECT    4    5    6    6
CONECT    5   87
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    8   88
CONECT    9   10
CONECT   10   11   19   89
CONECT   11   12   12   18
CONECT   12   13   90
CONECT   13   14   14   91
CONECT   14   15   16
CONECT   15   92
CONECT   16   17   18   18
CONECT   17   93
CONECT   18   94
CONECT   19   20   21   95
CONECT   20   96
CONECT   21   22   97
CONECT   22   23   23   28
CONECT   23   24   25
CONECT   24   98
CONECT   25   26   26   99
CONECT   26   27   82
CONECT   27   28   28   30
CONECT   28   29
CONECT   29  100
CONECT   30   31   83  101
CONECT   31   32   32   37
CONECT   32   33   72
CONECT   33   34   34  102
CONECT   34   35   36
CONECT   35  103
CONECT   36   37   37   50
CONECT   37   38
CONECT   38   39
CONECT   39   40   48  104
CONECT   40   41   41   47
CONECT   41   42  105
CONECT   42   43   43  106
CONECT   43   44   45
CONECT   44  107
CONECT   45   46   47   47
CONECT   46  108
CONECT   47  109
CONECT   48   49   50  110
CONECT   49  111
CONECT   50   51  112
CONECT   51   52   52   58
CONECT   52   53   54
CONECT   53  113
CONECT   54   55   55  114
CONECT   55   56   57
CONECT   56  115
CONECT   57   58   58   71
CONECT   58   59
CONECT   59   60
CONECT   60   61   69  116
CONECT   61   62   62   68
CONECT   62   63  117
CONECT   63   64   64  118
CONECT   64   65   66
CONECT   65  119
CONECT   66   67   68   68
CONECT   67  120
CONECT   68  121
CONECT   69   70   71  122
CONECT   70  123
CONECT   71  124  125
CONECT   72   73
CONECT   73   74   82   83
CONECT   74   75   75   81
CONECT   75   76  126
CONECT   76   77   77  127
CONECT   77   78   79
CONECT   78  128
CONECT   79   80   81   81
CONECT   80  129
CONECT   81  130
CONECT   83   84  131
CONECT   84  132
END
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SMILES for HMDB0037670 (Pavetannin C1)

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=CC(O)=C(C5C(O)C(OC6=C5C(O)=CC(O)=C6)C5=CC(O)=C(O)C=C5)C(O)=C34)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
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INCHI for HMDB0037670 (Pavetannin C1)

InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Epicatechin(4b->6)epicatechin(2b->7,4b->8)epicatechin(4b->8)epicatechinHMDB
Pavetannin C 1HMDB
Chemical FormulaC60H48O24
Average Molecular Weight1153.0087
Monoisotopic Molecular Weight1152.253552464
IUPAC Name5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Traditional Name5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
CAS Registry Number88038-15-7
SMILES
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=CC(O)=C(C5C(O)C(OC6=C5C(O)=CC(O)=C6)C5=CC(O)=C(O)C=C5)C(O)=C34)(O1)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
InChI Identifier
InChI=1S/C60H48O24/c61-23-13-34(71)42-39(14-23)80-55(20-2-6-26(63)31(68)10-20)52(77)48(42)43-36(73)17-40-46(51(43)76)50-47-41(84-60(83-40,59(50)79)22-4-8-28(65)33(70)12-22)18-37(74)45-49(53(78)56(82-58(45)47)21-3-7-27(64)32(69)11-21)44-35(72)16-29(66)24-15-38(75)54(81-57(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2
InChI KeyVFVVDFLDUBZQGX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassBiflavonoids and polyflavonoids
Direct ParentBiflavonoids and polyflavonoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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
Water Solubility0.41 g/LALOGPS
logP4.19ALOGPS
logP6.23ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.6ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area430.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity289.21 m³·mol⁻¹ChemAxon
Polarizability113.54 ųChemAxon
Number of Rings13ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-356.88730932474
DeepCCS[M+Na]+330.75630932474
AllCCS[M+H]+312.232859911
AllCCS[M+H-H2O]+312.832859911
AllCCS[M+NH4]+311.632859911
AllCCS[M+Na]+311.432859911
AllCCS[M-H]-294.932859911
AllCCS[M+Na-2H]-300.732859911
AllCCS[M+HCOO]-306.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 10V, Positive-QTOFsplash10-0udr-2900000015-f7e3dec92d70d97fe4972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 20V, Positive-QTOFsplash10-0560-6500000097-37873c41b53fd63efe2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 40V, Positive-QTOFsplash10-0a4i-1900000022-aa1057aa3d8ca6ab6ffc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 10V, Negative-QTOFsplash10-0udi-1901010001-cb1191d19714f4503d8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 20V, Negative-QTOFsplash10-0fa9-3910110010-24349312fc17bec466382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 40V, Negative-QTOFsplash10-002r-1980201002-b30df71d1cc1ab048ebc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 10V, Positive-QTOFsplash10-0udi-2900000000-0fc3ea78fc359dddc1742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 20V, Positive-QTOFsplash10-0v0r-9610000050-98d8be91e1b04cb83bda2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 40V, Positive-QTOFsplash10-0uds-9700010013-bf5ce71c78b1f06490572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 10V, Negative-QTOFsplash10-0udi-0900000000-8c2a179c4ce174af52c22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 20V, Negative-QTOFsplash10-0udi-7900000000-1eb9d120e6ec7a0c15212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pavetannin C1 40V, Negative-QTOFsplash10-009i-7980000000-f65854ede60d75a6c2112021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016797
KNApSAcK IDC00009306
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16165472
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .