NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0236369)

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Record Information

Version

2.0

Created at

2022-09-06 19:15:21 UTC

Updated at

2022-09-06 19:15:21 UTC

NP-MRD ID

NP0236369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

AC1NAXIE belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Adenocaulon himalaicum, Balanophora fungosa, Balanophora harlandii, Balanophora japonica, Balanophora laxiflora, Coussarea hydrangeifolia and Moricandia arvensis. AC1NAXIE is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.2075    1.6893    1.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.9175    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    0.8213    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    0.0264    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -0.0625   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -0.9268   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   -1.0735   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763   -0.3626   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9497   -0.4842   -0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295    0.4897    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598    1.2216    1.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.6356    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.1869    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9299    0.2509    0.1438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3165    0.6296   -1.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    0.6126   -1.3315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3848    1.7590   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464    1.6615   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -0.7181   -1.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6896   -0.5955   -1.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720   -1.1045    0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4345   -2.3763    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -1.1381    0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8965   -2.0244   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    1.4239    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -0.5715   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -1.4930   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -1.7589   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354   -1.1193   -1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8622    1.1266    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    1.3122    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956    0.9465    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422    0.7783   -2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    1.8225    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    2.6912   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    2.4992   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.4696   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568   -0.5679   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -0.3337    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -2.3950    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -1.3794    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.5473   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 14 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 16  1  0
 12  5  1  0
 18 36  1  0
 17 34  1  0
 17 35  1  0
 16 33  1  6
 14 32  1  1
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 23 41  1  1
 24 42  1  0
 21 39  1  1
 22 40  1  0
 19 37  1  6
 20 38  1  0
M  END


  Mrv1533004231519082D          

 24 25  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2

> <INCHI_KEY>
WQSDYZZEIBAPIN-UHFFFAOYSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.54953494374507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.5057791433333332

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.05524966156676

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207991379995423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
79.45290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    3   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₅H₁₈O₉

Average Mass

342.3000 Da

Monoisotopic Mass

342.09508 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2

InChI Key

WQSDYZZEIBAPIN-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

Species Name	Source	Reference
Adenocaulon himalaicum	LOTUS Database	35616633
Balanophora fungosa	LOTUS Database	35616633
Balanophora harlandii	LOTUS Database	35616633
Balanophora japonica	LOTUS Database	35616633
Balanophora laxiflora	LOTUS Database	35616633
Coussarea hydrangeifolia	LOTUS Database	35616633
Moricandia arvensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
Coumaric acid or derivatives
Hexose monosaccharide
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.7	ALOGPS
logP	-0.51	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.21	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	5	ChemAxon
Refractivity	79.45 m³·mol⁻¹	ChemAxon
Polarizability	32.55 Å³	ChemAxon
Number of Rings	2	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

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

4484225

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0236369)

MOL for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0236369 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate)