NP-MRD: Showing NP-Card for (1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0210668)

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Record Information

Version

2.0

Created at

2022-09-05 08:35:30 UTC

Updated at

2022-09-05 08:35:30 UTC

NP-MRD ID

NP0210668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

(1S,4aS,7aS)-7-({[(3R,4E)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. (1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Avicennia marina. Based on a literature review very few articles have been published on (1S,4aS,7aS)-7-({[(3R,4E)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210352D          

 39 42  0  0  1  0            999 V2000
    6.9960   -2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5670   -2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 39 16  1  6  0  0  0
 19 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052210352D          

 39 42  0  0  1  0            999 V2000
    6.9960   -2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2718   -3.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3608   -4.9383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6157   -5.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538   -4.7668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0018   -5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989   -3.9821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4919   -3.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930   -1.1867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 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
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 16  1  6  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(COC(=O)C[C@@H](O)\C=C\C4=CC=CC=C4)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O12/c28-11-19-22(31)23(32)24(33)27(38-19)39-26-21-15(7-9-17(21)18(13-37-26)25(34)35)12-36-20(30)10-16(29)8-6-14-4-2-1-3-5-14/h1-8,13,16-17,19,21-24,26-29,31-33H,9-12H2,(H,34,35)/b8-6+/t16-,17+,19+,21+,22+,23-,24+,26-,27-/m0/s1

> <INCHI_KEY>
UNWQLXACHOFSIS-CDZXDTOESA-N

> <FORMULA>
C27H32O12

> <MOLECULAR_WEIGHT>
548.541

> <EXACT_MASS>
548.18937647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.89972609627126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,7aS)-7-({[(3R,4E)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_LOGP>
-0.33891273333333244

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.205339259622228

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.152101728711543

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9652312723511525

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
133.892

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,7aS)-7-({[(3R,4E)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      13.059  -3.899   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.059  -2.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.725  -1.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.392  -2.359   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.392  -3.899   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.058  -1.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.724  -2.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.391  -1.589   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.057  -2.359   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.723  -1.589   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.723  -0.049   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.057   0.721   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.391  -0.049   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.393  -1.589   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.726  -2.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.060  -1.589   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.221  -0.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.727   0.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.497  -1.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.004  -1.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.034  -0.246   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.541  -0.567   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      21.558   1.218   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.480  -2.856   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.449  -4.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.943  -3.680   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.912  -4.824   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.388  -6.289   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.895  -6.609   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.371  -8.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.877  -8.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.907  -7.249   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      19.340  -9.218   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.816 -10.683   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.834  -8.898   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.803 -10.042   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.358  -7.433   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.852  -7.113   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.467  -2.215   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    2   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   16   19                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,7as)-7-({[(3R,4E)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₂₇H₃₂O₁₂

Average Mass

548.5410 Da

Monoisotopic Mass

548.18938 Da

IUPAC Name

(1S,4aS,7aS)-7-({[(3R,4E)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

(1S,4aS,7aS)-7-({[(3R,4E)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3CC=C(COC(=O)C[C@@H](O)\C=C\C4=CC=CC=C4)[C@@H]23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C27H32O12/c28-11-19-22(31)23(32)24(33)27(38-19)39-26-21-15(7-9-17(21)18(13-37-26)25(34)35)12-36-20(30)10-16(29)8-6-14-4-2-1-3-5-14/h1-8,13,16-17,19,21-24,26-29,31-33H,9-12H2,(H,34,35)/b8-6+/t16-,17+,19+,21+,22+,23-,24+,26-,27-/m0/s1

InChI Key

UNWQLXACHOFSIS-CDZXDTOESA-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
Avicennia marina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Bicyclic monoterpenoid
Cinnamyl alcohol
Monoterpenoid
Styrene
Beta-hydroxy acid
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Benzenoid
Monosaccharide
Oxane
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Organic oxygen compound
Organic oxide
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	-0.34	ChemAxon
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	133.89 m³·mol⁻¹	ChemAxon
Polarizability	54.9 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

29213924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162944404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0210668)

MOL for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0210668 ((1s,4as,7as)-7-({[(3r,4e)-3-hydroxy-5-phenylpent-4-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid)