Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:34:22 UTC

Update Date

2021-09-26 22:59:42 UTC

HMDB ID

HMDB0249087

Secondary Accession Numbers

None

Metabolite Identification

Common Name

bergenin

Description

5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. 5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Bergenin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically bergenin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249087
     RDKit          3D
bergenin
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.2260    2.4168    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    1.3548    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.3585    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.7353   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211   -0.8491   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.7284   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -1.6094   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.5291   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.4808    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.5512    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -0.4081   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    0.4001    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.4137    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.8453    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    2.5881    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -0.0584   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    0.0586    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.5202   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -1.8061   -1.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.7200   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -2.5079   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.6733   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -3.6558   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    3.0900    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.0771   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    3.0321    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.1055    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -2.6172   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    2.2889    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1393   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.2487    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    1.8153    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    2.2540    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    2.7508   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.5728   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -0.7311   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -2.1478    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -1.6182   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -2.2188    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 20 11  1  0
 22  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END


  Mrv1533004161518522D          

 23 25  0  0  0  0            999 V2000
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249087

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3

> <INCHI_KEY>
YWJXCIXBAKGUKZ-UHFFFAOYSA-N

> <FORMULA>
C14H16O9

> <MOLECULAR_WEIGHT>
328.273

> <EXACT_MASS>
328.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.306135389597657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.2268229653333331

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.085367127961005

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.622672592925982

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791924012319866

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
73.36529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249087
     RDKit          3D
bergenin
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.2260    2.4168    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    1.3548    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.3585    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.7353   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211   -0.8491   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.7284   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -1.6094   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.5291   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.4808    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.5512    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -0.4081   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    0.4001    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.4137    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.8453    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    2.5881    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -0.0584   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    0.0586    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.5202   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -1.8061   -1.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.7200   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -2.5079   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.6733   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -3.6558   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    3.0900    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.0771   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    3.0321    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.1055    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -2.6172   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    2.2889    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1393   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.2487    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    1.8153    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    2.2540    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    2.7508   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.5728   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -0.7311   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -2.1478    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -1.6182   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -2.2188    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 20 11  1  0
 22  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.255  -4.207   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.795  -4.207   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.255  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.105   2.461   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.415   1.127   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.495   1.127   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.035  -1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.725  -5.541   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.185  -2.874   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.875  -4.207   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20    7   22                                                  
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0249087
HETATM    1  C1  UNL     1       4.226   2.417   0.155  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.834   1.355   0.989  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.032   0.358   0.442  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.643  -0.735  -0.142  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.021  -0.849  -0.188  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.863  -1.728  -0.688  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.471  -1.609  -0.639  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.861  -0.529  -0.063  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.668   0.481   0.492  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.005   1.551   1.063  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.598  -0.408  -0.030  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.039   0.400   1.015  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.407   0.414   1.090  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.905   1.845   1.329  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.444   2.588   0.219  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.101  -0.058  -0.169  1.00  0.00           C  
HETATM   17  O6  UNL     1      -4.485   0.059   0.084  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.784  -1.520  -0.387  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.012  -1.806  -1.712  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.316  -1.720  -0.082  1.00  0.00           C  
HETATM   21  O8  UNL     1      -0.749  -2.508  -1.117  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.636  -2.673  -1.207  1.00  0.00           C  
HETATM   23  O9  UNL     1       1.186  -3.656  -1.733  1.00  0.00           O  
HETATM   24  H1  UNL     1       3.339   3.090   0.049  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.478   2.077  -0.857  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.026   3.032   0.588  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.569  -0.105   0.220  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.262  -2.617  -1.164  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.568   2.289   1.468  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.886   0.139  -0.977  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.712  -0.249   1.921  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.006   1.815   1.265  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.530   2.254   2.280  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.164   2.751  -0.421  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.878   0.573  -1.041  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.928  -0.731  -0.281  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.376  -2.148   0.307  1.00  0.00           H  
HETATM   38  H15 UNL     1      -2.164  -1.618  -2.208  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.202  -2.219   0.916  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   27
CONECT    6    7    7   28
CONECT    7    8   22
CONECT    8    9    9   11
CONECT    9   10
CONECT   10   29
CONECT   11   12   20   30
CONECT   12   13
CONECT   13   14   16   31
CONECT   14   15   32   33
CONECT   15   34
CONECT   16   17   18   35
CONECT   17   36
CONECT   18   19   20   37
CONECT   19   38
CONECT   20   21   39
CONECT   21   22
CONECT   22   23   23
END

HMDB0249087
     RDKit          3D
bergenin
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.2260    2.4168    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    1.3548    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0321    0.3585    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427   -0.7353   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211   -0.8491   -0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -1.7284   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -1.6094   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.5291   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.4808    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    1.5512    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -0.4081   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391    0.4001    1.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074    0.4137    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9049    1.8453    1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4440    2.5881    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -0.0584   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    0.0586    0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.5202   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -1.8061   -1.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.7200   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -2.5079   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -2.6733   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -3.6558   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390    3.0900    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.0771   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    3.0321    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.1055    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -2.6172   -1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    2.2889    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    0.1393   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -0.2487    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    1.8153    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    2.2540    2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636    2.7508   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.5728   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -0.7311   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -2.1478    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -1.6182   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -2.2188    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 20 11  1  0
 22  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆O₉

Average Molecular Weight

328.273

Monoisotopic Molecular Weight

328.079432095

IUPAC Name

5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

Traditional Name

5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-trien-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O

InChI Identifier

InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3

InChI Key

YWJXCIXBAKGUKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Oxane
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.37 m³·mol⁻¹	ChemAxon
Polarizability	30.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.553	30932474
DeepCCS	[M-H]-	168.195	30932474
DeepCCS	[M-2H]-	202.012	30932474
DeepCCS	[M+Na]+	177.239	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	171.2	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	171.5	32859911
AllCCS	[M+Na-2H]-	171.1	32859911
AllCCS	[M+HCOO]-	170.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
bergenin	COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O	4694.3	Standard polar	33892256
bergenin	COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O	2971.1	Standard non polar	33892256
bergenin	COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O	2930.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r6-9362000000-6180ec9249df49b02634	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bergenin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-08fu-0900000000-0d7bcdb23f2ec1cabf1b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-0006-0910000000-a17669b75d41d27ddbc2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-002f-0986000000-c50369911ee2b87faa23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-01ox-0900000000-c4df66992fde3a5f4bd6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-0r2c-0590000000-1ba500156fc1927b9253	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Negative-QTOF	splash10-056u-0796000000-b230335fa63f69c3db44	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-004i-0029000000-ac6fa3f72bc4ab4ca014	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-004i-0029000000-7fc17fea82a0d4fc8eb4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-056u-0796000000-78eab148ba088116c110	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-0006-0920000000-6f9c1e48cfce9982cd81	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-0006-0910000000-35acedada89c91364684	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-054o-0976000000-0db52d659c935dc78155	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-01rf-0900000000-85c0a208202cefdf4df4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-004i-0029000000-92c73a9b22a553174392	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - bergenin 6V, Positive-QTOF	splash10-0r2c-0590000000-dd07fc452acaa40609ba	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bergenin 10V, Positive-QTOF	splash10-004i-0009000000-86f3162663b724b053d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bergenin 20V, Positive-QTOF	splash10-004i-0459000000-9b5ebb409f39fa9d7b74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bergenin 40V, Positive-QTOF	splash10-0ar9-9670000000-96a9752f7a587a521440	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bergenin 10V, Negative-QTOF	splash10-004i-0019000000-158c17e34a3025152668	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bergenin 20V, Negative-QTOF	splash10-004i-0095000000-abaef866dd098ad762c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bergenin 40V, Negative-QTOF	splash10-056r-3895000000-6853e79bf70c845ed3cd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2356

PDB ID

Not Available

ChEBI ID

91545

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for bergenin (HMDB0249087)

MOL for HMDB0249087 (bergenin)

3D MOL for HMDB0249087 (bergenin)

3D SDF for HMDB0249087 (bergenin)

3D-SDF for HMDB0249087 (bergenin)

PDB for HMDB0249087 (bergenin)

3D PDB for HMDB0249087 (bergenin)

SMILES for HMDB0249087 (bergenin)

INCHI for HMDB0249087 (bergenin)

Structure for HMDB0249087 (bergenin)

3D Structure for HMDB0249087 (bergenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra