NP-MRD: Showing NP-Card for (1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (NP0259087)

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Record Information

Version

2.0

Created at

2022-09-08 00:50:07 UTC

Updated at

2022-09-08 00:50:07 UTC

NP-MRD ID

NP0259087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

Description

4,5-Di-O-caffeoyl-2,7-anhydro-d-glycero-beta-d-galacto-oct-2-ulopyranosonic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is found in Smallanthus sonchifolius. Based on a literature review very few articles have been published on 4,5-di-O-caffeoyl-2,7-anhydro-d-glycero-beta-d-galacto-oct-2-ulopyranosonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202502D          

 40 43  0  0  1  0            999 V2000
    1.8272    2.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    2.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3704    4.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    5.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3991    5.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163    4.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    4.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.9320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6257    1.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3940    0.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4300   -0.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8505    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5005    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5630    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5005    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082202502D          

 40 43  0  0  1  0            999 V2000
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 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@]2(O[C@H]1[C@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)[C@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)[C@H]2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O14/c27-11-18-21-22(37-19(32)7-3-12-1-5-14(28)16(30)9-12)23(24(34)26(39-18,40-21)25(35)36)38-20(33)8-4-13-2-6-15(29)17(31)10-13/h1-10,18,21-24,27-31,34H,11H2,(H,35,36)/b7-3+,8-4+/t18-,21-,22+,23+,24-,26+/m1/s1

> <INCHI_KEY>
GQZSWAUXOGYGQA-UAIFUYIPSA-N

> <FORMULA>
C26H24O14

> <MOLECULAR_WEIGHT>
560.464

> <EXACT_MASS>
560.116605453

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.76866628158616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,5S,7R)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

> <JCHEM_LOGP>
2.469018275333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.907365616312028

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6880509653689373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.982030257659523

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
131.7772

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,5S,7R)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       3.411   4.607   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.934   4.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.894   5.581   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.331   7.015   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.291   8.219   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.729   9.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.689  10.856   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.212  10.627   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.172  11.831   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.774   9.193   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.297   8.964   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.814   7.989   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.496   2.944   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.536   1.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.035   2.082   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.602   0.352   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.035  -1.378   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.692  -2.879   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.821  -3.927   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.220  -3.333   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.831  -0.418   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.831   1.122   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.443   1.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.328   3.326   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.536  -1.035   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.496  -2.239   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.204   0.352   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.744   0.352   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.514   1.686   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.744   3.020   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.054   1.686   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.824   3.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.364   3.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.134   4.353   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.674   4.353   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.444   3.020   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.984   3.020   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.674   1.686   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.444   0.352   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.134   1.686   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    2   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21   25                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   14   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
4,5-Di-O-caffeoyl-2,7-anhydro-D-glycero-b-D-galacto-oct-2-ulopyranosonate	Generator
4,5-Di-O-caffeoyl-2,7-anhydro-D-glycero-b-D-galacto-oct-2-ulopyranosonic acid	Generator
4,5-Di-O-caffeoyl-2,7-anhydro-D-glycero-beta-D-galacto-oct-2-ulopyranosonate	Generator
4,5-Di-O-caffeoyl-2,7-anhydro-D-glycero-β-D-galacto-oct-2-ulopyranosonate	Generator
4,5-Di-O-caffeoyl-2,7-anhydro-D-glycero-β-D-galacto-oct-2-ulopyranosonic acid	Generator

Chemical Formula

C₂₆H₂₄O₁₄

Average Mass

560.4640 Da

Monoisotopic Mass

560.11661 Da

IUPAC Name

(1R,2S,3R,4R,5S,7R)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

Traditional Name

(1R,2S,3R,4R,5S,7R)-2,3-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@]2(O[C@H]1[C@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)[C@H](OC(=O)\C=C\C1=CC=C(O)C(O)=C1)[C@H]2O)C(O)=O

InChI Identifier

InChI=1S/C26H24O14/c27-11-18-21-22(37-19(32)7-3-12-1-5-14(28)16(30)9-12)23(24(34)26(39-18,40-21)25(35)36)38-20(33)8-4-13-2-6-15(29)17(31)10-13/h1-10,18,21-24,27-31,34H,11H2,(H,35,36)/b7-3+,8-4+/t18-,21-,22+,23+,24-,26+/m1/s1

InChI Key

GQZSWAUXOGYGQA-UAIFUYIPSA-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

Species Name	Source	Reference
Smallanthus sonchifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Ketal
Fatty acid ester
Oxepane
Phenol
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Oxane
Fatty acyl
Pyran
Benzenoid
Meta-dioxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Carboxylic acid
Oxacycle
Organooxygen compound
Primary alcohol
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.47	ChemAxon
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.78 m³·mol⁻¹	ChemAxon
Polarizability	52.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10192509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (NP0259087)

MOL for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

3D MOL for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

3D SDF for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

3D-SDF for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

PDB for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

3D PDB for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

SMILES for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

INCHI for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

Structure for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)

3D Structure for NP0259087 ((1r,2s,3r,4r,5s,7r)-2,3-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4-hydroxy-7-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid)