NP-MRD: Showing NP-Card for (3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid (NP0172812)

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Record Information

Version

2.0

Created at

2022-09-03 09:49:37 UTC

Updated at

2022-09-03 09:49:37 UTC

NP-MRD ID

NP0172812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid

Description

(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-3,4,7,8-tetrahydro-2H-1-benzopyran-6-yl]hexanoic acid belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. (3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid is found in Calophyllum inophyllum. Based on a literature review very few articles have been published on (3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-3,4,7,8-tetrahydro-2H-1-benzopyran-6-yl]hexanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211492D          

 38 39  0  0  1  0            999 V2000
    3.7343   -8.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5808   -6.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -6.4395    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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  4 10  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032211492D          

 38 39  0  0  1  0            999 V2000
    3.7343   -8.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    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  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  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
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0172812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H](CC(O)=O)C1=C(O)C2=C(O[C@H](C)[C@@H](C)C2=O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C(C)=C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22-,23+,24-,32-/m1/s1

> <INCHI_KEY>
BGZGGCFNSXHMDD-STGPSASXSA-N

> <FORMULA>
C32H46O6

> <MOLECULAR_WEIGHT>
526.714

> <EXACT_MASS>
526.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.64916615835089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-3,4,7,8-tetrahydro-2H-1-benzopyran-6-yl]hexanoic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
6.787804802000001

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.496282610611858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8366686296851102

> <JCHEM_PKA_STRONGEST_BASIC>
-4.865696082943637

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
154.80849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.971 -16.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.981 -15.449   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.464 -15.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.508 -14.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.024 -13.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.551 -12.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.067 -12.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.594 -10.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.057 -13.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.518 -12.823   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.528 -14.537   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.538 -15.717   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.065 -17.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.075 -18.344   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.581 -17.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   17   31                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   28                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   11   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

View in JSmol

Synonyms

Value	Source
(3S)-3-[(2R,3R,8S)-5-Hydroxy-2,3-dimethyl-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-3,4,7,8-tetrahydro-2H-1-benzopyran-6-yl]hexanoate	Generator

Chemical Formula

C₃₂H₄₆O₆

Average Mass

526.7140 Da

Monoisotopic Mass

526.32944 Da

IUPAC Name

(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-3,4,7,8-tetrahydro-2H-1-benzopyran-6-yl]hexanoic acid

Traditional Name

(3S)-3-[(2R,3R,8S)-5-hydroxy-2,3-dimethyl-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid

CAS Registry Number

Not Available

SMILES

CCC[C@@H](CC(O)=O)C1=C(O)C2=C(O[C@H](C)[C@@H](C)C2=O)[C@](CC=C(C)C)(C[C@@H](CC=C(C)C)C(C)=C)C1=O

InChI Identifier

InChI=1S/C32H46O6/c1-10-11-23(16-25(33)34)26-29(36)27-28(35)21(8)22(9)38-31(27)32(30(26)37,15-14-19(4)5)17-24(20(6)7)13-12-18(2)3/h12,14,21-24,36H,6,10-11,13,15-17H2,1-5,7-9H3,(H,33,34)/t21-,22-,23+,24-,32-/m1/s1

InChI Key

BGZGGCFNSXHMDD-STGPSASXSA-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
Calophyllum inophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Bicyclic monoterpenoid
Monoterpenoid
Medium-chain fatty acid
Branched fatty acid
Dihydropyranone
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Vinylogous ester
Vinylogous acid
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Enol
Monocarboxylic acid or derivatives
Organic oxygen compound
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	4.7	ALOGPS
logP	6.79	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	154.81 m³·mol⁻¹	ChemAxon
Polarizability	59.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

162993043

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid (NP0172812)

MOL for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

3D MOL for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

3D SDF for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

3D-SDF for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

PDB for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

3D PDB for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

SMILES for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

INCHI for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

Structure for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)

3D Structure for NP0172812 ((3s)-3-[(2r,3r,8s)-5-hydroxy-2,3-dimethyl-8-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-8-(3-methylbut-2-en-1-yl)-4,7-dioxo-2,3-dihydro-1-benzopyran-6-yl]hexanoic acid)