NP-MRD: Showing NP-Card for (1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate (NP0263161)

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Record Information

Version

2.0

Created at

2022-09-08 06:15:12 UTC

Updated at

2022-09-08 06:15:12 UTC

NP-MRD ID

NP0263161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

Description

(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate is found in Corbicula japonica. Based on a literature review very few articles have been published on (1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208152D          

 45 48  0  0  1  0            999 V2000
  -13.1546   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 26 69  1  6
 37 83  1  0
 37 84  1  0
 37 85  1  0
 35 81  1  0
 35 82  1  0
 33 79  1  1
 34 80  1  0
 32 77  1  0
 32 78  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 27 70  1  0
 43 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
M  END


  Mrv1652309082208152D          

 45 48  0  0  1  0            999 V2000
  -13.1546   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4009   -2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7335   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3147   -1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5610   -0.8808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4748   -0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7211    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6349    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0537   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3000    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5463    0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7926    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7064    1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1252    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3715    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1399   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3169   -0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9403   -1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8936   -1.3658    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 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  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 26 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 23 41  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC(C)=C(C#C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(=C2)[C@@H]2O[C@]3(C)C[C@@H](O)CC(C)(C)C3=C2)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O6/c1-25(16-17-33-27(3)19-31(43-28(4)40)24-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)22-29(41)23-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34+,39+/m0/s1

> <INCHI_KEY>
FBTFPENKSFBRHH-YCYPUHIZSA-N

> <FORMULA>
C39H48O6

> <MOLECULAR_WEIGHT>
612.807

> <EXACT_MASS>
612.345089266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.65959035554599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

> <JCHEM_LOGP>
6.038503821999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.35922673437043

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102393313040615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423935259507743

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
186.42670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -24.555  -4.429   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -23.148  -3.802   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -21.903  -4.707   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0     -22.987  -2.271   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -21.581  -1.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.420  -0.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.013   0.514   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.852   2.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.767  -0.392   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.360   0.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.953   0.861   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.546   1.488   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.385   3.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.300   0.582   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.894   1.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.648   0.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.241   0.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.995   0.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.588   0.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.342  -0.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.503  -1.786   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.935   0.372   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.689  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.225  -0.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.934   1.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.914   1.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.225  -2.549   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.749  -4.013   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.689  -2.073   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -18.928  -1.923   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -17.392  -1.816   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -18.555  -3.417   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -20.335  -2.549   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   28   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   26                                                       
CONECT   39   25   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   23                                                       
CONECT   42    9   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(2R,6S,7ar)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-5-oxo-2,5-dihydrofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetic acid	Generator

Chemical Formula

C₃₉H₄₈O₆

Average Mass

612.8070 Da

Monoisotopic Mass

612.34509 Da

IUPAC Name

Traditional Name

(1R)-4-[(3E,5E,7E,9E)-10-{[(2Z)-4-[(2R,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]methyl}-3-methylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC(C)=C(C#C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(=C2)[C@@H]2O[C@]3(C)C[C@@H](O)CC(C)(C)C3=C2)C(C)(C)C1

InChI Identifier

InChI=1S/C39H48O6/c1-25(16-17-33-27(3)19-31(43-28(4)40)24-37(33,5)6)14-12-10-11-13-15-26(2)18-30-20-32(36(42)44-30)34-21-35-38(7,8)22-29(41)23-39(35,9)45-34/h10-15,18,20-21,29,31,34,41H,19,22-24H2,1-9H3/b12-10+,13-11+,25-14+,26-15+,30-18-/t29-,31+,34+,39+/m0/s1

InChI Key

FBTFPENKSFBRHH-YCYPUHIZSA-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
Corbicula japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Benzofuran
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enol ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
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	6.04	ChemAxon
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	186.43 m³·mol⁻¹	ChemAxon
Polarizability	73.66 Å³	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

163074724

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate (NP0263161)

MOL for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D MOL for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D SDF for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D-SDF for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

PDB for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D PDB for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

SMILES for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

INCHI for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

Structure for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)

3D Structure for NP0263161 ((1r)-4-[(3e,5e,7e,9e)-11-[(2z)-4-[(2r,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-3,5,7,9-tetraen-1-yn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl acetate)