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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:57:15 UTC

Update Date

2021-09-23 19:57:17 UTC

HMDB ID

HMDB0302707

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ridentin B

Description

Ridentin b belongs to eudesmanolides, secoeudesmanolides, and derivatives class of compounds. Those are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. Ridentin b is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ridentin b can be found in sweet bay, which makes ridentin b a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0302707
     RDKit          3D
Ridentin B
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.4879    0.2566   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    0.7107    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    1.7154    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.3894    1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.8338    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.5926    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.3206   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -1.0947   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.2981   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.8222   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -1.7485    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.8393   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -2.1761   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.2821   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    1.1421    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    1.9300   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.1320    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    1.5811    2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    0.6208    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    0.5904    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -0.4986   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.1942    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.9906   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -1.7974   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.2877   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -0.7508   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.3878   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.5292    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.1809    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -2.2197    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.3125   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -2.2818   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -0.2361   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.9556    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.4483    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    2.8826   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    1.5960    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    1.9545    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861    1.2058   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  3
 17 19  1  0
  7  2  1  0
 19 10  1  0
 19  6  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END

  Mrv0541 02241223312D          

 19 21  0  0  0  0            999 V2000
   -1.5380   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    1.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8902   -2.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302707

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(OC(=O)C3=C)C1C(=C)C(O)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3

> <INCHI_KEY>
CXFAEUSGWYVIJU-UHFFFAOYSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.141403828326872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.901512912

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.968382070578095

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.262696685853548

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976731457793152

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
69.10780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-5a-methyl-3,9-dimethylidene-octahydronaphtho[1,2-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302707
     RDKit          3D
Ridentin B
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.4879    0.2566   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    0.7107    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    1.7154    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.3894    1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.8338    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.5926    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.3206   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -1.0947   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.2981   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.8222   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -1.7485    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.8393   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -2.1761   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.2821   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    1.1421    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    1.9300   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.1320    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    1.5811    2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    0.6208    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    0.5904    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -0.4986   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.1942    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.9906   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -1.7974   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.2877   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -0.7508   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.3878   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.5292    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.1809    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -2.2197    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.3125   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -2.2818   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -0.2361   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.9556    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.4483    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    2.8826   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    1.5960    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    1.9545    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861    1.2058   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  3
 17 19  1  0
  7  2  1  0
 19 10  1  0
 19  6  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.871  -2.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.511  -1.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.720  -1.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.173   0.377   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.964   1.284   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.964   2.795   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.173   3.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.266  -0.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.208  -1.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.303  -0.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.605   0.679   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.453   1.889   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.454   3.249   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.001   4.609   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.662  -4.609   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.906  -3.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.604  -3.702   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.662  -2.644   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.173  -2.947   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   18                                                  
CONECT   10    2    9   11                                                  
CONECT   11    5   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13    6   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    2   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    9   17   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0302707
HETATM    1  C1  UNL     1       4.488   0.257  -0.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.280   0.711   0.212  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.894   1.715   1.196  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.626   2.389   1.965  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.503   1.834   1.164  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.030   0.593   0.696  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.039   0.321  -0.437  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.893  -1.095  -0.833  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.488  -1.298  -1.366  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.567  -0.822  -0.425  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.604  -1.749   0.767  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.904  -0.839  -1.130  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.207  -2.176  -1.391  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.020  -0.282  -0.300  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.753   1.142   0.163  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.658   1.930  -0.988  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.415   1.132   0.806  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.308   1.581   2.039  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.293   0.621   0.029  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.375   0.590   0.486  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.659  -0.499  -0.798  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.080  -0.194   1.469  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.733   0.991  -1.263  1.00  0.00           H  
HETATM   24  H5  UNL     1       2.155  -1.797  -0.045  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.573  -1.288  -1.709  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.381  -0.751  -2.319  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.353  -2.388  -1.514  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.339  -2.529   0.585  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.823  -1.181   1.713  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.394  -2.220   0.945  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.853  -0.313  -2.098  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.187  -2.282  -1.458  1.00  0.00           H  
HETATM   33  H14 UNL     1      -3.920  -0.236  -0.938  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.243  -0.956   0.556  1.00  0.00           H  
HETATM   35  H16 UNL     1      -3.553   1.448   0.835  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.587   2.883  -0.810  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.347   1.596   2.560  1.00  0.00           H  
HETATM   38  H19 UNL     1      -2.178   1.955   2.583  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.186   1.206  -0.913  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3    7
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   19   22
CONECT    7    8   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   12   19
CONECT   11   28   29   30
CONECT   12   13   14   31
CONECT   13   32
CONECT   14   15   33   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   18   19
CONECT   18   37   38
CONECT   19   39
END

HMDB0302707
     RDKit          3D
Ridentin B
 39 41  0  0  0  0  0  0  0  0999 V2000
    4.4879    0.2566   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    0.7107    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    1.7154    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.3894    1.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    1.8338    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    0.5926    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.3206   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926   -1.0947   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -1.2981   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667   -0.8222   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -1.7485    0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9040   -0.8393   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -2.1761   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.2821   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    1.1421    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    1.9300   -0.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.1320    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    1.5811    2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    0.6208    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3751    0.5904    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -0.4986   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798   -0.1942    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.9906   -1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -1.7974   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.2877   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813   -0.7508   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -2.3878   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3388   -2.5292    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8232   -1.1809    1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -2.2197    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.3125   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1867   -2.2818   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196   -0.2361   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -0.9556    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530    1.4483    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    2.8826   -0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468    1.5960    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785    1.9545    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861    1.2058   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  3
 17 19  1  0
  7  2  1  0
 19 10  1  0
 19  6  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O₄

Average Molecular Weight

264.3169

Monoisotopic Molecular Weight

264.136159128

IUPAC Name

6,8-dihydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one

Traditional Name

6,8-dihydroxy-5a-methyl-3,9-dimethylidene-octahydronaphtho[1,2-b]furan-2-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(OC(=O)C3=C)C1C(=C)C(O)CC2O

InChI Identifier

InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3

InChI Key

CXFAEUSGWYVIJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Sesquiterpenoid
Naphthofuran
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302707)

Food

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.75	ALOGPS
logP	0.9	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.11 m³·mol⁻¹	ChemAxon
Polarizability	28.14 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	162.875	32859911
AllCCS	[M+H-H2O]+	159.311	32859911
AllCCS	[M+Na]+	167.134	32859911
AllCCS	[M+NH4]+	166.182	32859911
AllCCS	[M-H]-	165.658	32859911
AllCCS	[M+Na-2H]-	165.563	32859911
AllCCS	[M+HCOO]-	165.576	32859911
DeepCCS	[M-2H]-	193.829	30932474
DeepCCS	[M+Na]+	169.395	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 10V, Positive-QTOF	splash10-00kb-0190000000-6c1af35bfacb7e6cc985	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 20V, Positive-QTOF	splash10-00mk-0950000000-36648678f1e86eccde15	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 40V, Positive-QTOF	splash10-0gdu-5910000000-904abc979d0ffaf1f15c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 10V, Negative-QTOF	splash10-03di-0090000000-4c5abe6976fb689b2107	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 20V, Negative-QTOF	splash10-0292-0090000000-41940ff3842355d70acd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 40V, Negative-QTOF	splash10-0i01-3950000000-5677afbb8961ec4925b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 10V, Positive-QTOF	splash10-00kb-0190000000-c3ae3c936234ffafb2d0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 20V, Positive-QTOF	splash10-00kb-0690000000-650f682abc4cc73ef893	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 40V, Positive-QTOF	splash10-002u-1920000000-0be46a019dee8bd22c4d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 10V, Negative-QTOF	splash10-03di-0090000000-396ced35e5711708c4bf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 20V, Negative-QTOF	splash10-03xu-2390000000-cf0d41affe8cfb782492	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ridentin B 40V, Negative-QTOF	splash10-0a4j-7590000000-149934c6d8e66fb75b90	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005895

KNApSAcK ID

Not Available

Chemspider ID

28565358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14779601

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Ridentin B (HMDB0302707)

MOL for HMDB0302707 (Ridentin B)

3D MOL for HMDB0302707 (Ridentin B)

3D SDF for HMDB0302707 (Ridentin B)

3D-SDF for HMDB0302707 (Ridentin B)

PDB for HMDB0302707 (Ridentin B)

3D PDB for HMDB0302707 (Ridentin B)

SMILES for HMDB0302707 (Ridentin B)

INCHI for HMDB0302707 (Ridentin B)

Structure for HMDB0302707 (Ridentin B)

3D Structure for HMDB0302707 (Ridentin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra