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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:34:26 UTC

Update Date

2021-09-26 22:59:42 UTC

HMDB ID

HMDB0249088

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bergenin Pentaacetate

Description

Bergenin Pentaacetate, also known as bergenin pentaacetic acid, belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on Bergenin Pentaacetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bergenin pentaacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bergenin Pentaacetate 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

  Mrv1652309112105342D          

 38 40  0  0  0  0            999 V2000
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

HMDB0249088
     RDKit          3D
Bergenin Pentaacetate
 64 66  0  0  0  0  0  0  0  0999 V2000
    5.2704    0.0050    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.8736    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.5373    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964   -0.0805   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    0.0531   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    1.2388   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.3465   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    2.1838   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    0.2449   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.1061   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.3515   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -0.6766    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -1.1317    1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -2.4638    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -2.8622    3.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -3.3080    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -0.5015   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.5633    0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.0792    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    1.9600    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    2.5437    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    3.3871    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    4.0142   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    3.6975   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0189   -0.0982    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5494   -1.5096   -3.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -2.8853   -2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.7126   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.2817   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2144    0.8718   -3.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1879    0.5111    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    0.7277    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2113    0.4916   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.6071   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -3.8563    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3800    2.7312    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750    3.4566   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3039   -1.9546   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4288   -2.1851   -3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.6929   -1.7388 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
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 11 17  1  0
 17 18  1  0
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 19 20  1  0
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 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
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 25 30  1  0
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 31 32  1  0
 32 33  1  0
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 30 35  1  0
 35 36  1  0
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 37 38  2  0
 12  3  1  0
 35 17  1  0
 37 10  1  0
  1 39  1  0
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  7 42  1  0
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 35 64  1  0
M  END

  Mrv1652309112105342D          

 38 40  0  0  0  0            999 V2000
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 31  1  0  0  0  0
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  7 35  1  0  0  0  0
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 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249088

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC(C)=O)C=C2C(=O)OC3C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC3C2=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O14/c1-9(25)32-8-16-19(34-11(3)27)22(36-13(5)29)23-21(37-16)17-14(24(30)38-23)7-15(33-10(2)26)18(31-6)20(17)35-12(4)28/h7,16,19,21-23H,8H2,1-6H3

> <INCHI_KEY>
NCBOXCFFSWALMZ-UHFFFAOYSA-N

> <FORMULA>
C24H26O14

> <MOLECULAR_WEIGHT>
538.458

> <EXACT_MASS>
538.132255517

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.444030625201385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5,6,12,14-tetrakis(acetyloxy)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-4-yl]methyl acetate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
-0.08179414233333364

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.178835901989248

> <JCHEM_POLAR_SURFACE_AREA>
176.25999999999996

> <JCHEM_REFRACTIVITY>
119.1228

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5,6,12,14-tetrakis(acetyloxy)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-4-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249088
     RDKit          3D
Bergenin Pentaacetate
 64 66  0  0  0  0  0  0  0  0999 V2000
    5.2704    0.0050    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.8736    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.5373    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964   -0.0805   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    0.0531   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    1.2388   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.3465   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    2.1838   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    0.2449   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.1061   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.3515   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -0.6766    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -1.1317    1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -2.4638    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -2.8622    3.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -3.3080    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -0.5015   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.5633    0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.0792    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    1.9600    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    2.5437    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    3.3871    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    4.0142   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    3.6975   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -0.0172    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.7469    1.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.7661    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.5871    3.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.0982    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -0.9067   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -0.7755   -2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.7719   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -1.5096   -3.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -2.8853   -2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.7126   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.2817   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.4478   -2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.8718   -3.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.6352    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.5111    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    0.7277    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344    2.2888   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015    1.3917   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113    0.4916   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.6071   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -3.8563    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -2.7681    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.0658    3.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.4222    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    1.6764   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.3047    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    2.7312    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750    3.4566   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433    3.9202    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342    5.0516   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    0.5060   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.0876    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -1.6659    3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -2.5886    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.9546   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -1.7271   -4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -0.4762   -3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -2.1851   -3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.6929   -1.7388 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 12  3  1  0
 35 17  1  0
 37 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 35 64  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.056   2.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.874  -4.565   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.344  -0.564   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13   17                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    9                                                       
CONECT   21   15   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14   26                                                       
CONECT   26   25                                                            
CONECT   27   13   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    8   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    7   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0249088
HETATM    1  C1  UNL     1       5.270   0.005   2.091  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.737  -0.874   1.134  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.810  -0.537   0.176  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.196  -0.080  -1.067  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.523   0.053  -1.387  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.188   1.239  -1.141  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.626   1.347  -1.501  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.555   2.184  -0.622  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.238   0.245  -1.997  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.908   0.106  -1.662  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.507  -0.351  -0.417  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.469  -0.677   0.511  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.056  -1.132   1.749  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.838  -2.464   2.057  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.388  -2.862   3.436  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.027  -3.308   1.156  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.061  -0.502  -0.043  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.380   0.563   0.717  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.603   1.079   0.316  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.114   1.960   1.419  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.362   2.544   1.135  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.488   3.387   0.052  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.819   4.014  -0.262  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.561   3.698  -0.734  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.631  -0.017   0.084  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.876  -0.747   1.273  1.00  0.00           O  
HETATM   27  C18 UNL     1      -4.069  -0.766   1.947  1.00  0.00           C  
HETATM   28  C19 UNL     1      -4.157  -1.587   3.183  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.019  -0.098   1.496  1.00  0.00           O  
HETATM   30  C20 UNL     1      -2.167  -0.907  -1.044  1.00  0.00           C  
HETATM   31  O11 UNL     1      -2.971  -0.775  -2.196  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.746  -1.772  -2.727  1.00  0.00           C  
HETATM   33  C22 UNL     1      -4.549  -1.510  -3.946  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.749  -2.885  -2.156  1.00  0.00           O  
HETATM   35  C23 UNL     1      -0.714  -0.713  -1.319  1.00  0.00           C  
HETATM   36  O13 UNL     1      -0.427   0.282  -2.253  1.00  0.00           O  
HETATM   37  C24 UNL     1       0.892   0.448  -2.651  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.214   0.872  -3.805  1.00  0.00           O  
HETATM   39  H1  UNL     1       5.569  -0.635   2.969  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.188   0.511   1.757  1.00  0.00           H  
HETATM   41  H3  UNL     1       4.541   0.728   2.493  1.00  0.00           H  
HETATM   42  H4  UNL     1       8.034   2.289  -1.082  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.702   1.392  -2.600  1.00  0.00           H  
HETATM   44  H6  UNL     1       8.211   0.492  -1.110  1.00  0.00           H  
HETATM   45  H7  UNL     1       3.472   0.607  -2.984  1.00  0.00           H  
HETATM   46  H8  UNL     1       0.940  -3.856   3.441  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.293  -2.768   4.076  1.00  0.00           H  
HETATM   48  H10 UNL     1       0.687  -2.066   3.805  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.060  -1.422   0.565  1.00  0.00           H  
HETATM   50  H12 UNL     1      -1.480   1.676  -0.590  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.285   1.305   2.324  1.00  0.00           H  
HETATM   52  H14 UNL     1      -1.380   2.731   1.730  1.00  0.00           H  
HETATM   53  H15 UNL     1      -5.275   3.457  -1.106  1.00  0.00           H  
HETATM   54  H16 UNL     1      -5.443   3.920   0.629  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.634   5.052  -0.570  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.579   0.506  -0.160  1.00  0.00           H  
HETATM   57  H19 UNL     1      -4.830  -1.088   3.915  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.170  -1.666   3.698  1.00  0.00           H  
HETATM   59  H21 UNL     1      -4.585  -2.589   2.963  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.304  -1.955  -0.688  1.00  0.00           H  
HETATM   61  H23 UNL     1      -3.987  -1.727  -4.871  1.00  0.00           H  
HETATM   62  H24 UNL     1      -4.959  -0.476  -3.950  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.429  -2.185  -3.913  1.00  0.00           H  
HETATM   64  H26 UNL     1      -0.339  -1.693  -1.739  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5    9
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   42   43   44
CONECT    9   10   10   45
CONECT   10   11   37
CONECT   11   12   12   17
CONECT   12   13
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   46   47   48
CONECT   17   18   35   49
CONECT   18   19
CONECT   19   20   25   50
CONECT   20   21   51   52
CONECT   21   22
CONECT   22   23   24   24
CONECT   23   53   54   55
CONECT   25   26   30   56
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   57   58   59
CONECT   30   31   35   60
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   61   62   63
CONECT   35   36   64
CONECT   36   37
CONECT   37   38   38
END

HMDB0249088
     RDKit          3D
Bergenin Pentaacetate
 64 66  0  0  0  0  0  0  0  0999 V2000
    5.2704    0.0050    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -0.8736    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.5373    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964   -0.0805   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    0.0531   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1882    1.2388   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.3465   -1.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    2.1838   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    0.2449   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.1061   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.3515   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -0.6766    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -1.1317    1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -2.4638    2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -2.8622    3.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -3.3080    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -0.5015   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    0.5633    0.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028    1.0792    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    1.9600    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616    2.5437    1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    3.3871    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    4.0142   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5608    3.6975   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312   -0.0172    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764   -0.7469    1.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -0.7661    1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.5871    3.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.0982    1.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -0.9067   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708   -0.7755   -2.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.7719   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -1.5096   -3.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7486   -2.8853   -2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.7126   -1.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.2817   -2.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    0.4478   -2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.8718   -3.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.6352    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879    0.5111    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    0.7277    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0344    2.2888   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015    1.3917   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2113    0.4916   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.6071   -2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -3.8563    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -2.7681    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.0658    3.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.4222    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    1.6764   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.3047    2.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    2.7312    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750    3.4566   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4433    3.9202    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342    5.0516   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    0.5060   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.0876    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -1.6659    3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852   -2.5886    2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.9546   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -1.7271   -4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -0.4762   -3.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4288   -2.1851   -3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.6929   -1.7388 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
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 12  3  1  0
 35 17  1  0
 37 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 33 61  1  0
 33 62  1  0
 33 63  1  0
 35 64  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Bergenin pentaacetic acid	Generator

Chemical Formula

C₂₄H₂₆O₁₄

Average Molecular Weight

538.458

Monoisotopic Molecular Weight

538.132255517

IUPAC Name

[5,6,12,14-tetrakis(acetyloxy)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-4-yl]methyl acetate

Traditional Name

[5,6,12,14-tetrakis(acetyloxy)-13-methoxy-9-oxo-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),10,12-trien-4-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(OC(C)=O)C=C2C(=O)OC3C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC3C2=C1OC(C)=O

InChI Identifier

InChI=1S/C24H26O14/c1-9(25)32-8-16-19(34-11(3)27)22(36-13(5)29)23-21(37-16)17-14(24(30)38-23)7-15(33-10(2)26)18(31-6)20(17)35-12(4)28/h7,16,19,21-23H,8H2,1-6H3

InChI Key

NCBOXCFFSWALMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Oxosteroid
16-oxosteroid
Steroid
Gallic acid or derivatives
Benzopyran
Isochromane
2-benzopyran
Anisole
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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)

Source

Exogenous

Exogenous (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	1.71	ALOGPS
logP	-0.082	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	176.26 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	119.12 m³·mol⁻¹	ChemAxon
Polarizability	51.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.478	30932474
DeepCCS	[M-H]-	207.082	30932474
DeepCCS	[M-2H]-	239.966	30932474
DeepCCS	[M+Na]+	215.391	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bergenin Pentaacetate	COC1=C(OC(C)=O)C=C2C(=O)OC3C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC3C2=C1OC(C)=O	5455.7	Standard polar	33892256
Bergenin Pentaacetate	COC1=C(OC(C)=O)C=C2C(=O)OC3C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC3C2=C1OC(C)=O	3144.3	Standard non polar	33892256
Bergenin Pentaacetate	COC1=C(OC(C)=O)C=C2C(=O)OC3C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC3C2=C1OC(C)=O	3431.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bergenin Pentaacetate 10V, Positive-QTOF	splash10-000i-0000690000-a847aa5dddb0abd72a55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bergenin Pentaacetate 20V, Positive-QTOF	splash10-0079-0000920000-94eee3e1d0038071ccbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bergenin Pentaacetate 40V, Positive-QTOF	splash10-00kp-3011900000-7523033f202e8ca05046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bergenin Pentaacetate 10V, Negative-QTOF	splash10-000i-0000940000-1cf29ceab98ffced9eea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bergenin Pentaacetate 20V, Negative-QTOF	splash10-0pbi-2000900000-be5596316ab7b38cb365	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bergenin Pentaacetate 40V, Negative-QTOF	splash10-0a4v-3000900000-7eb368f102d28a12f51e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 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	¹³C NMR Spectrum (1D, 400 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, 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	¹H NMR Spectrum (1D, 600 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, 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	¹H NMR Spectrum (1D, 900 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

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

8432184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10256701

PDB ID

Not Available

ChEBI ID

Not Available

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 Pentaacetate (HMDB0249088)

MOL for HMDB0249088 (Bergenin Pentaacetate)

3D MOL for HMDB0249088 (Bergenin Pentaacetate)

3D SDF for HMDB0249088 (Bergenin Pentaacetate)

3D-SDF for HMDB0249088 (Bergenin Pentaacetate)

PDB for HMDB0249088 (Bergenin Pentaacetate)

3D PDB for HMDB0249088 (Bergenin Pentaacetate)

SMILES for HMDB0249088 (Bergenin Pentaacetate)

INCHI for HMDB0249088 (Bergenin Pentaacetate)

Structure for HMDB0249088 (Bergenin Pentaacetate)

3D Structure for HMDB0249088 (Bergenin Pentaacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra