NP-MRD: Showing NP-Card for 3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate (NP0219316)

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Record Information

Version

2.0

Created at

2022-09-05 20:15:55 UTC

Updated at

2022-09-05 20:15:55 UTC

NP-MRD ID

NP0219316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate

Description

3-({6,9-Dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate is found in Carphochaete bigelovii, Cronquistia pringlei and Stevia eupatoria. 3-({6,9-Dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191520282D          

 34 36  0  0  0  0            999 V2000
    3.6754    3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    3.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    4.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    5.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    5.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    7.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    4.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    3.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    4.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    2.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    1.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END


  Mrv1533004191520282D          

 34 36  0  0  0  0            999 V2000
    3.6754    3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    3.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    3.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    4.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    5.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    5.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    7.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    4.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    4.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    3.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    4.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    2.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    1.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC2=C(C)CC(OC(=O)C(COC(=O)C(CO)=CCO)=CCO)C3C(OC(=O)C3=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O9/c1-13-4-5-18-14(2)10-19(21-15(3)23(29)34-22(21)20(13)18)33-25(31)17(7-9-27)12-32-24(30)16(11-28)6-8-26/h4,6-7,19-22,26-28H,3,5,8-12H2,1-2H3

> <INCHI_KEY>
RKENNDDTWAKEFP-UHFFFAOYSA-N

> <FORMULA>
C25H30O9

> <MOLECULAR_WEIGHT>
474.506

> <EXACT_MASS>
474.188982546

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.32477204456633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.8733580946666677

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.365510056981595

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.721978915718065

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5578592654200474

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
124.17889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       6.861   7.086   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.657   6.126   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.999   4.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.441   4.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.372   2.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.888   2.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.346   0.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.039   3.421   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.499   3.421   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.651   2.136   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.166   2.545   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.038   1.585   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.097   4.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.188   4.932   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.539   4.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.882   6.126   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.269   6.794   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.678   7.086   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.907   8.609   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.341   9.172   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.703   9.569   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.933  11.092   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.366  11.655   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.596  13.178   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.730   9.007   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.960   7.484   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.393   6.921   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.597   7.882   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.623   5.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.056   4.836   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.286   3.313   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.720   2.751   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.419   4.438   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.648   2.916   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    3    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16    2                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   29   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
3-({6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoic acid	Generator

Chemical Formula

C₂₅H₃₀O₉

Average Mass

474.5060 Da

Monoisotopic Mass

474.18898 Da

IUPAC Name

3-({6,9-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate

Traditional Name

3-({6,9-dimethyl-3-methylidene-2-oxo-3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate

CAS Registry Number

Not Available

SMILES

CC1=CCC2=C(C)CC(OC(=O)C(COC(=O)C(CO)=CCO)=CCO)C3C(OC(=O)C3=C)C12

InChI Identifier

InChI=1S/C25H30O9/c1-13-4-5-18-14(2)10-19(21-15(3)23(29)34-22(21)20(13)18)33-25(31)17(7-9-27)12-32-24(30)16(11-28)6-8-26/h4,6-7,19-22,26-28H,3,5,8-12H2,1-2H3

InChI Key

RKENNDDTWAKEFP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carphochaete bigelovii	LOTUS Database	35616633
Cronquistia pringlei	LOTUS Database	35616633
Stevia eupatoria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
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	1.49	ALOGPS
logP	0.87	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.72	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.18 m³·mol⁻¹	ChemAxon
Polarizability	48.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate (NP0219316)

MOL for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D MOL for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D SDF for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D-SDF for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

PDB for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D PDB for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

SMILES for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

INCHI for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

Structure for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)

3D Structure for NP0219316 (3-({6,9-dimethyl-3-methylidene-2-oxo-3ah,4h,5h,7h,9ah,9bh-azuleno[4,5-b]furan-4-yl}oxy)-2-(2-hydroxyethylidene)-3-oxopropyl 4-hydroxy-2-(hydroxymethyl)but-2-enoate)