NP-MRD: Showing NP-Card for (5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one (NP0323990)

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Record Information

Version

2.0

Created at

2022-09-12 03:46:42 UTC

Updated at

2022-09-12 03:46:43 UTC

NP-MRD ID

NP0323990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one

Description

3Beta,6beta-Epoxy-5alpha,11,3'beta,4'beta-tetrahydroxy-12',13',20'-trinor-beta,beta-carotene-19-oic acid 19,11-lactone belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one is found in Crassostrea gigas. Based on a literature review very few articles have been published on 3beta,6beta-Epoxy-5alpha,11,3'beta,4'beta-tetrahydroxy-12',13',20'-trinor-beta,beta-carotene-19-oic acid 19,11-lactone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205462D          

 43 46  0  0  1  0            999 V2000
    4.4098   13.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   13.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   12.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   11.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   10.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   10.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    6.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    5.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    4.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2538   14.3056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7387   14.9730    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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  3 36  1  0  0  0  0
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  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122205462D          

 43 46  0  0  1  0            999 V2000
    4.4098   13.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   13.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   12.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   12.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   11.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   10.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   10.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    8.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    6.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576    5.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    4.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    2.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6202    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437    3.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    4.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   12.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   12.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   12.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   13.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   14.3918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0978   15.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2538   14.3056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7387   14.9730    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 17 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0323990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)=C/C=C/C=C/C=C(\C)/C=C1\OC(=O)C(\C=C\[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O6/c1-24(15-16-30-26(3)32(39)31(38)23-34(30,4)5)13-11-9-10-12-14-25(2)19-28-20-27(33(40)42-28)17-18-37-35(6,7)21-29(43-37)22-36(37,8)41/h9-20,29,31-32,38-39,41H,21-23H2,1-8H3/b11-9+,12-10+,16-15+,18-17+,24-13+,25-14+,28-19-/t29-,31-,32+,36+,37+/m0/s1

> <INCHI_KEY>
NECPYPRTRYWLCI-OHORLRFZSA-N

> <FORMULA>
C37H48O6

> <MOLECULAR_WEIGHT>
588.785

> <EXACT_MASS>
588.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
70.47017519484264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-5-[(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
5.00283053

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.893968144126198

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.282502559943929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1864003168065844

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
180.36310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-[(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.232  25.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.700  25.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.795  24.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.421  22.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.516  21.398   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.143  19.991   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.674  19.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.237  18.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.864  17.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.959  16.093   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.585  14.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.680  13.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.306  12.033   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.401  10.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.869  10.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.027   9.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.122   8.135   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.598   6.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.352   5.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.352   4.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.018   3.455   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.018   1.915   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.403   0.375   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.018  -1.165   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.685  -0.395   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.685   1.145   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.854   1.198   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.131   2.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.352  -0.395   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.352   1.145   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.891   1.198   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.168   2.451   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.106   6.670   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.642   6.194   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.582   8.135   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.263  24.212   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.371  22.676   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.769  23.839   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.637  25.619   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.542  26.865   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.916  28.272   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.074  26.704   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.979  27.950   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26   30                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   17                                                       
CONECT   36    3   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    2   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
3b,6b-Epoxy-5a,11,3'b,4'b-tetrahydroxy-12',13',20'-trinor-b,b-carotene-19-Oate 19,11-lactone	Generator
3b,6b-Epoxy-5a,11,3'b,4'b-tetrahydroxy-12',13',20'-trinor-b,b-carotene-19-Oic acid 19,11-lactone	Generator
3beta,6beta-Epoxy-5alpha,11,3'beta,4'beta-tetrahydroxy-12',13',20'-trinor-beta,beta-carotene-19-Oate 19,11-lactone	Generator
3Β,6β-epoxy-5α,11,3'β,4'β-tetrahydroxy-12',13',20'-trinor-β,β-carotene-19-Oate 19,11-lactone	Generator
3Β,6β-epoxy-5α,11,3'β,4'β-tetrahydroxy-12',13',20'-trinor-β,β-carotene-19-Oic acid 19,11-lactone	Generator

Chemical Formula

C₃₇H₄₈O₆

Average Mass

588.7850 Da

Monoisotopic Mass

588.34509 Da

IUPAC Name

(5Z)-5-[(2E,4E,6E,8E,10E)-11-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(E)-2-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C1=C(C)[C@@H](O)[C@@H](O)CC1(C)C)=C/C=C/C=C/C=C(\C)/C=C1\OC(=O)C(\C=C\[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)=C1

InChI Identifier

InChI=1S/C37H48O6/c1-24(15-16-30-26(3)32(39)31(38)23-34(30,4)5)13-11-9-10-12-14-25(2)19-28-20-27(33(40)42-28)17-18-37-35(6,7)21-29(43-37)22-36(37,8)41/h9-20,29,31-32,38-39,41H,21-23H2,1-8H3/b11-9+,12-10+,16-15+,18-17+,24-13+,25-14+,28-19-/t29-,31-,32+,36+,37+/m0/s1

InChI Key

NECPYPRTRYWLCI-OHORLRFZSA-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
Crassostrea gigas	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
2-furanone
Monosaccharide
Cyclic alcohol
Dihydrofuran
Enol ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
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	5	ChemAxon
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	180.36 m³·mol⁻¹	ChemAxon
Polarizability	70.47 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

9716388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11541609

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one (NP0323990)

MOL for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

3D MOL for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

3D SDF for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

3D-SDF for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

PDB for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

3D PDB for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

SMILES for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

INCHI for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

Structure for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)

3D Structure for NP0323990 ((5z)-5-[(2e,4e,6e,8e,10e)-11-[(3r,4s)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-2,9-dimethylundeca-2,4,6,8,10-pentaen-1-ylidene]-3-[(1e)-2-[(1r,2r,4s)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]ethenyl]furan-2-one)