NP-MRD: Showing NP-Card for (2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one (NP0155398)

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Record Information

Version

2.0

Created at

2022-09-02 12:26:56 UTC

Updated at

2022-09-02 12:26:57 UTC

NP-MRD ID

NP0155398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one

Description

(2S,4R,5R,6S,7R)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-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. (2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one is found in Rodgersia podophylla. Based on a literature review very few articles have been published on (2S,4R,5R,6S,7R)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(14),10,12-trien-9-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.3941   -3.5296   -0.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650   -2.5247   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639   -2.6496   -0.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379   -1.6603    0.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0580   -0.2991   -0.1675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7921    0.5823    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.7157    0.0230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8885    1.6136    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    2.8584    1.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -0.5368   -0.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9661   -0.5571    0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -1.8044   -0.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6038   -2.3924    1.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -0.0929   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -1.1707   -0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -1.0369   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    0.2467   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015    0.4093   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    1.3517   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    2.6335    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    1.1735   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.3488   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -1.6953    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028   -0.1967   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    1.3338   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    1.7362    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    1.1871    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    3.5941    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -0.5444   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689   -0.8145   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.5538   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -3.0966    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620   -1.9031   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    1.3360   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    3.4525    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    2.4856   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 15  1  0
 15 14  2  0
 14 21  1  0
 21 22  1  0
 21 19  2  0
 19 20  1  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
  4 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  7  1  0
 14  5  1  0
 16 15  1  0
  9 28  1  0
  8 26  1  0
  8 27  1  0
  7 25  1  6
  5 24  1  6
  4 23  1  1
 22 36  1  0
 20 35  1  0
 18 34  1  0
 16 33  1  0
 12 31  1  6
 13 32  1  0
 10 29  1  6
 11 30  1  0
M  END


  Mrv1652309022214262D          

 22 24  0  0  1  0            999 V2000
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    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
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  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
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    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
   -0.9355    0.4125    0.0000 O   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
   -0.1105    1.8414    0.0000 O   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 O   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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  6  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H]2[C@H](OC(=O)C3=C2C(O)=C(O)C(O)=C3)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8+,10+,11+,12-/m1/s1

> <INCHI_KEY>
GDYGAIKPBLFCKR-HZQLJAILSA-N

> <FORMULA>
C13H14O9

> <MOLECULAR_WEIGHT>
314.246

> <EXACT_MASS>
314.063782031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.64443795467213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,6S,7R)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-9-one

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.3727170213333333

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.162207017552142

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.825597215003298

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791924012295246

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
68.883

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,6S,7R)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.874  -1.897   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  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.184   2.104   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.034   3.437   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4   13                                                  
CONECT   13   12                                                            
CONECT   14    5   15   21                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₄O₉

Average Mass

314.2460 Da

Monoisotopic Mass

314.06378 Da

IUPAC Name

(2S,4R,5R,6S,7R)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-9-one

Traditional Name

(2S,4R,5R,6S,7R)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),11,13-trien-9-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H]2[C@H](OC(=O)C3=C2C(O)=C(O)C(O)=C3)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8+,10+,11+,12-/m1/s1

InChI Key

GDYGAIKPBLFCKR-HZQLJAILSA-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
Rodgersia podophylla	LOTUS Database	35616633

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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
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
logP	-1.1	ALOGPS
logP	-1.4	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.88 m³·mol⁻¹	ChemAxon
Polarizability	28.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162852262

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one (NP0155398)

MOL for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

3D MOL for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

3D SDF for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

3D-SDF for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

PDB for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

3D PDB for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

SMILES for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

INCHI for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

Structure for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)

3D Structure for NP0155398 ((2s,4r,5r,6s,7r)-5,6,12,13,14-pentahydroxy-4-(hydroxymethyl)-3,8-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),11,13-trien-9-one)