NP-MRD: Showing NP-Card for Bergenin pentaacetate (NP0137201)

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Record Information

Version

2.0

Created at

2022-05-30 16:44:55 UTC

Updated at

2022-05-30 16:44:55 UTC

NP-MRD ID

NP0137201

Secondary Accession Numbers

None

Natural Product 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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305302218442D          

 38 40  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652305302218442D          

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M  END
> <DATABASE_ID>
NP0137201

> <DATABASE_NAME>
NP-MRD

> <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

> <JCHEM_LOGP>
-0.08179414233333364

> <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

> <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

$$$$

HEADER    PROTEIN                                 30-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-22         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       1.485  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.255   1.127   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.055  -0.206   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.105   2.461   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.415   1.127   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.495   1.127   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.725   2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.185   2.461   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.495   3.795   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.035  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.805  -0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.035   1.127   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.345  -0.206   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.495  -4.207   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.035  -4.207   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.805  -5.541   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.035  -6.875   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.345  -5.541   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.185  -2.874   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.875  -4.207   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.105  -5.541   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.565  -5.541   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.875  -6.875   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32                                                       
CONECT   32   31   14   33                                                  
CONECT   33   32   10   34                                                  
CONECT   34   33    3   35                                                  
CONECT   35   34   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

View in JSmol

Synonyms

Value	Source
Bergenin pentaacetic acid	Generator

Chemical Formula

C₂₄H₂₆O₁₄

Average Mass

538.4580 Da

Monoisotopic Mass

538.13226 Da

IUPAC Name

Not Available

Traditional Name

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

HMDB0249088

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bergenin pentaacetate (NP0137201)

MOL for NP0137201 (Bergenin pentaacetate)

3D MOL for NP0137201 (Bergenin pentaacetate)

3D SDF for NP0137201 (Bergenin pentaacetate)

3D-SDF for NP0137201 (Bergenin pentaacetate)

PDB for NP0137201 (Bergenin pentaacetate)

3D PDB for NP0137201 (Bergenin pentaacetate)

SMILES for NP0137201 (Bergenin pentaacetate)

INCHI for NP0137201 (Bergenin pentaacetate)

Structure for NP0137201 (Bergenin pentaacetate)

3D Structure for NP0137201 (Bergenin pentaacetate)