NP-MRD: Showing NP-Card for (1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate (NP0227166)

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Record Information

Version

2.0

Created at

2022-09-06 06:24:56 UTC

Updated at

2022-09-06 06:24:56 UTC

NP-MRD ID

NP0227166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate

Description

(1S,2S,6R)-2-(hydroxymethyl)-10-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate is found in Gentiana kurroo. Based on a literature review very few articles have been published on (1S,2S,6R)-2-(hydroxymethyl)-10-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl 3-phenylprop-2-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062208242D          

 35 39  0  0  1  0            999 V2000
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    4.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    5.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    5.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 34  1  1  0  0  0
 12 35  1  0  0  0  0
 18 35  1  0  0  0  0
M  END


  Mrv1652309062208242D          

 35 39  0  0  1  0            999 V2000
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    4.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    5.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    5.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    5.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 34  1  1  0  0  0
 12 35  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1O[C@@H](OC2OC=C[C@H]3C(OC(=O)C=CC4=CC=CC=C4)C4O[C@]4(CO)[C@@H]23)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/t13-,14?,16-,17?,18?,19?,20?,21?,22?,23+,24-/m1/s1

> <INCHI_KEY>
BSYHSWKTXMTFNF-BRFWTUNNSA-N

> <FORMULA>
C24H28O11

> <MOLECULAR_WEIGHT>
492.477

> <EXACT_MASS>
492.163161722

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.699535228243974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R)-2-(hydroxymethyl)-10-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 3-phenylprop-2-enoate

> <JCHEM_LOGP>
-0.39791289166666716

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166491757443023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203215449666686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
167.67

> <JCHEM_REFRACTIVITY>
116.75920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R)-2-(hydroxymethyl)-10-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       6.529   3.984   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.256   4.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.370   6.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.097   7.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.211   8.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.937   9.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.051  11.191   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.438  11.861   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.711  10.994   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.598   9.458   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.752  -2.042   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.320  -4.783   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.575  -7.343   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.053  -7.774   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.115  -3.491   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.524  -2.856   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.891  -1.360   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   15                                                       
CONECT   15   14   13   16   18                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   35                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   12   18                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,6R)-2-(Hydroxymethyl)-10-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₂₄H₂₈O₁₁

Average Mass

492.4770 Da

Monoisotopic Mass

492.16316 Da

IUPAC Name

(1S,2S,6R)-2-(hydroxymethyl)-10-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 3-phenylprop-2-enoate

Traditional Name

(1S,2S,6R)-2-(hydroxymethyl)-10-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1O[C@@H](OC2OC=C[C@H]3C(OC(=O)C=CC4=CC=CC=C4)C4O[C@]4(CO)[C@@H]23)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H28O11/c25-10-14-17(28)18(29)19(30)23(32-14)34-22-16-13(8-9-31-22)20(21-24(16,11-26)35-21)33-15(27)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25-26,28-30H,10-11H2/t13-,14?,16-,17?,18?,19?,20?,21?,22?,23+,24-/m1/s1

InChI Key

BSYHSWKTXMTFNF-BRFWTUNNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gentiana kurroo	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Cinnamic acid ester
Hexose monosaccharide
Cinnamic acid or derivatives
O-glycosyl compound
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
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	-0.4	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.76 m³·mol⁻¹	ChemAxon
Polarizability	48.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138113985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate (NP0227166)

MOL for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

3D MOL for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

3D SDF for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

3D-SDF for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

PDB for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

3D PDB for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

SMILES for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

INCHI for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

Structure for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)

3D Structure for NP0227166 ((1s,2s,6r)-2-(hydroxymethyl)-10-{[(2s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl 3-phenylprop-2-enoate)