NP-MRD: Showing NP-Card for (2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid (NP0197912)

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Record Information

Version

2.0

Created at

2022-09-04 16:16:11 UTC

Updated at

2022-09-04 16:16:11 UTC

NP-MRD ID

NP0197912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid

Description

Glycinoeclepin C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid is found in Phaseolus vulgaris. Glycinoeclepin C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 06291321492D          

 37 41  0  0  0  0            999 V2000
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  5 37  1  1  0  0  0
  9 35  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 06291321492D          

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    2.3535    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    6.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    7.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    5.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    6.4570    0.0000 C   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  2  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 16 11  1  0  0  0  0
 12 11  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  1  0  0  0
 11 20  1  1  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  1  0  0  0
  6 25  1  6  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 28 35  1  1  0  0  0
 26 36  1  6  0  0  0
  5 37  1  1  0  0  0
  9 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1

> <INCHI_KEY>
QEICCHKVLICFMW-ZTXCTZRESA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.6072

> <EXACT_MASS>
514.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.01745081737244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.477939230333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.728142352684983

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.120481544351647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9993874280265285

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
135.854

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-13         0                                  
HETATM    1  C   UNK     0      -5.073  10.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.407  10.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.407   8.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.073   7.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.275  10.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.740  10.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.740   8.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.275   8.025   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.370   9.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.741   9.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.074   8.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.408   9.271   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.742   8.501   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.742   6.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.408   6.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.074   6.961   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -7.741   6.191   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.408   4.651   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.742   5.421   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.408   7.731   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.073   6.191   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.740   5.421   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.407   5.421   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.073  12.351   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.740  11.581   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.942  11.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.392  12.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.726  11.287   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.060  12.057   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.393  11.287   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.727  12.057   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.393   9.747   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.061  11.287   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.727  13.597   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.726   9.747   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.281  10.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.254  12.053   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    7   21                                                  
CONECT    5    6    9   26   37                                             
CONECT    6    1    5    7   25                                             
CONECT    7    4    8    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   35                                                  
CONECT   10    3   11                                                       
CONECT   11   10   16   12   20                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   18   19                                             
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
CONECT   20   14   11                                                       
CONECT   21    4   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    1                                                            
CONECT   25    6                                                            
CONECT   26    5   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   33   34                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   28    9                                                       
CONECT   36   26                                                            
CONECT   37    5                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
(2S,4R,4AS,4BR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4ah,4BH,5H,6H,9ah-indeno[2,1-b]pyran-8-carboxylate	Generator

Chemical Formula

C₂₉H₃₈O₈

Average Mass

514.6072 Da

Monoisotopic Mass

514.25667 Da

IUPAC Name

(2S,4R,4aS,4bR,5R)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O

InChI Identifier

InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17-,19-,20+,21?,27-,28+,29+/m1/s1

InChI Key

QEICCHKVLICFMW-ZTXCTZRESA-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
Phaseolus vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Dicarboxylic acid or derivatives
3-furanone
Oxane
Tetrahydrofuran
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.22	ALOGPS
logP	3.48	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.85 m³·mol⁻¹	ChemAxon
Polarizability	55.02 Å³	ChemAxon
Number of Rings	5	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

HMDB0037036

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016017

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

131752131

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid (NP0197912)

MOL for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

3D MOL for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

3D SDF for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

3D-SDF for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

PDB for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

3D PDB for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

SMILES for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

INCHI for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

Structure for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)

3D Structure for NP0197912 ((2s,4r,4as,4br,5r)-2-[(1e)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1s,4s)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2h,3h,4h,5h,6h,9ah-indeno[2,1-b]pyran-8-carboxylic acid)