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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:52 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031963

Secondary Accession Numbers

HMDB31963

Metabolite Identification

Common Name

(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol

Description

(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol has been detected, but not quantified in, green vegetables. This could make (3b,6b,8a,12a)-8,12-epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol.

Structure

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

HMDB0031963
     RDKit          3D
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.2758   -0.0933    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.1790    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.1824    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    1.2625    0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.0899   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    1.7272   -1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.0611   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.6613    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.6487    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.4116    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.6946    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.3357    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.5950    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.4620   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    0.5538   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.5114    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -1.7193    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.9147   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -0.4589   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.4833   -3.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.3825   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -0.9218   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.3882   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -0.7736    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -0.3498    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    0.9642    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9797    3.5513   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    3.6355   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    3.0551   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    2.4070    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306162D          

 23 25  0  0  0  0            999 V2000
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
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 11  2  1  0  0  0  0
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 21 16  1  0  0  0  0
 22  6  1  0  0  0  0
 22 18  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031963

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC2(CC3CCC(O)C(C)C3(C)C(OC)C2=C1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O5/c1-10-14-15(20-4)17(3)11(2)13(19)8-7-12(17)9-18(14,22-6)23-16(10)21-5/h11-13,15-16,19H,7-9H2,1-6H3

> <INCHI_KEY>
CLQUNRBWTPVVAG-UHFFFAOYSA-N

> <FORMULA>
C18H30O5

> <MOLECULAR_WEIGHT>
326.4278

> <EXACT_MASS>
326.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.32815028165949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,9a-trimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-ol

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
2.2365203843333337

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.936735723566322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8264717945120914

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
87.00360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,9a-trimethoxy-3,4a,5-trimethyl-2H,4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031963
     RDKit          3D
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.2758   -0.0933    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.1790    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.1824    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    1.2625    0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.0899   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    1.7272   -1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.0611   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.6613    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4360   -2.5395   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 24  1  0
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  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.864   5.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.371  -0.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.036   0.541   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   17                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   22                                                            
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9   12   18                                                       
CONECT   10    1   14   16                                                  
CONECT   11    2   13   17                                                  
CONECT   12    7    9   17                                                  
CONECT   13    8   11   19                                                  
CONECT   14   10   15   18                                                  
CONECT   15   14   17   20                                                  
CONECT   16   10   21   23                                                  
CONECT   17    3   11   12   15                                             
CONECT   18    9   14   22   23                                             
CONECT   19   13                                                            
CONECT   20    4   15                                                       
CONECT   21    5   16                                                       
CONECT   22    6   18                                                       
CONECT   23   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0031963
HETATM    1  C1  UNL     1       5.276  -0.093   1.333  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.894  -0.179   1.457  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.242   0.182   0.278  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.404   1.263   0.631  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.274   1.090  -0.203  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.614   1.727  -1.395  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.867   3.061  -1.090  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.025   1.661   0.329  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.887   0.649   1.009  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.039   1.412   1.549  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.333   0.695   1.670  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.635  -0.336   0.666  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.889  -1.595   1.254  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.608  -0.462  -0.452  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.910   0.554  -1.470  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.254  -0.511   0.149  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.331  -1.719   1.120  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.163  -0.915  -0.821  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.362  -0.459  -2.107  1.00  0.00           O  
HETATM   20  C15 UNL     1      -0.354  -1.483  -3.050  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.166  -0.383  -0.382  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.338  -0.922  -0.095  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.627  -2.388  -0.157  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.583  -0.774   0.530  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.707  -0.350   2.321  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.525   0.964   1.103  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.948   0.466  -0.525  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.980   3.551  -0.647  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.217   3.635  -1.976  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.665   3.055  -0.302  1.00  0.00           H  
HETATM   31  H8  UNL     1       0.281   2.407   1.113  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.554   2.256  -0.436  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.258   0.273   1.862  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.772   1.770   2.589  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.207   2.375   0.993  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.402   0.217   2.693  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.149   1.453   1.688  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.602  -0.104   0.125  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.135  -1.396   2.197  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.805  -1.471  -0.907  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.712   1.594  -1.216  1.00  0.00           H  
HETATM   42  H19 UNL     1      -4.033   0.513  -1.628  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.502   0.378  -2.483  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.275  -2.031   1.316  1.00  0.00           H  
HETATM   45  H22 UNL     1      -1.724  -1.395   2.103  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.845  -2.562   0.668  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.047  -2.016  -0.904  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.516  -1.096  -4.075  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.624  -2.030  -3.050  1.00  0.00           H  
HETATM   50  H27 UNL     1      -1.122  -2.258  -2.837  1.00  0.00           H  
HETATM   51  H28 UNL     1       1.748  -2.954  -0.445  1.00  0.00           H  
HETATM   52  H29 UNL     1       2.984  -2.780   0.813  1.00  0.00           H  
HETATM   53  H30 UNL     1       3.436  -2.540  -0.906  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4   22   27
CONECT    4    5
CONECT    5    6    8   21
CONECT    6    7
CONECT    7   28   29   30
CONECT    8    9   31   32
CONECT    9   10   16   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   14   38
CONECT   13   39
CONECT   14   15   16   40
CONECT   15   41   42   43
CONECT   16   17   18
CONECT   17   44   45   46
CONECT   18   19   21   47
CONECT   19   20
CONECT   20   48   49   50
CONECT   21   22   22
CONECT   22   23
CONECT   23   51   52   53
END

HMDB0031963
     RDKit          3D
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol
 53 55  0  0  0  0  0  0  0  0999 V2000
    5.2758   -0.0933    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -0.1790    1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.1824    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    1.2625    0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.0899   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    1.7272   -1.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    3.0611   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.6613    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.6487    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.4116    1.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328    0.6946    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346   -0.3357    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -1.5950    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.4620   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    0.5538   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -0.5114    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -1.7193    1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625   -0.9147   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622   -0.4589   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.4833   -3.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664   -0.3825   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -0.9218   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.3882   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829   -0.7736    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -0.3498    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    0.9642    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    0.4662   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    3.5513   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    3.6355   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    3.0551   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    2.4070    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538    2.2556   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.2728    1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    1.7699    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    2.3754    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    0.2173    2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    1.4533    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -0.1040    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1352   -1.3958    2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048   -1.4708   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    1.5942   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333    0.5129   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024    0.3777   -2.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -2.0315    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7244   -1.3949    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -2.5625    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.0163   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5157   -1.0959   -4.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239   -2.0298   -3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215   -2.2581   -2.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.9538   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -2.7802    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -2.5395   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 21  5  1  0
 16  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O₅

Average Molecular Weight

326.4278

Monoisotopic Molecular Weight

326.20932407

IUPAC Name

2,4,9a-trimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-ol

Traditional Name

2,4,9a-trimethoxy-3,4a,5-trimethyl-2H,4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-ol

CAS Registry Number

Not Available

SMILES

COC1OC2(CC3CCC(O)C(C)C3(C)C(OC)C2=C1C)OC

InChI Identifier

InChI=1S/C18H30O5/c1-10-14-15(20-4)17(3)11(2)13(19)8-7-12(17)9-18(14,22-6)23-16(10)21-5/h11-13,15-16,19H,7-9H2,1-6H3

InChI Key

CLQUNRBWTPVVAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Ketal
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031963)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031963)

Source

Endogenous

Endogenous (HMDB: HMDB0031963)

Plant

Plant (HMDB: HMDB0031963)

Exogenous

Food

Food (HMDB: HMDB0031963)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0031963)

Role

Biological role

Energy source (HMDB: HMDB0031963)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031963)

Emulsifier (HMDB: HMDB0031963)

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
Water Solubility	0.25 g/L	ALOGPS
logP	1.67	ALOGPS
logP	2.24	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	87 m³·mol⁻¹	ChemAxon
Polarizability	36.33 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
DarkChem	[M+H]+	174.835	31661259
DarkChem	[M-H]-	175.067	31661259
DeepCCS	[M+H]+	181.138	30932474
DeepCCS	[M-H]-	178.78	30932474
DeepCCS	[M-2H]-	211.666	30932474
DeepCCS	[M+Na]+	187.231	30932474
AllCCS	[M+H]+	178.8	32859911
AllCCS	[M+H-H2O]+	175.9	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.3	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol	COC1OC2(CC3CCC(O)C(C)C3(C)C(OC)C2=C1C)OC	2975.0	Standard polar	33892256
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol	COC1OC2(CC3CCC(O)C(C)C3(C)C(OC)C2=C1C)OC	2085.5	Standard non polar	33892256
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol	COC1OC2(CC3CCC(O)C(C)C3(C)C(OC)C2=C1C)OC	2190.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol,1TMS,isomer #1	COC1OC2(OC)CC3CCC(O[Si](C)(C)C)C(C)C3(C)C(OC)C2=C1C	2227.8	Semi standard non polar	33892256
(3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol,1TBDMS,isomer #1	COC1OC2(OC)CC3CCC(O[Si](C)(C)C(C)(C)C)C(C)C3(C)C(OC)C2=C1C	2466.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0191000000-c87e66b0c9cfd8af911e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol GC-MS (1 TMS) - 70eV, Positive	splash10-014i-1049000000-d9d82692476eab2e7394	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 10V, Positive-QTOF	splash10-056r-0049000000-286a384772a1b64d5a65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 20V, Positive-QTOF	splash10-05y0-2193000000-ba1a0785e6572c0e6351	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 40V, Positive-QTOF	splash10-0udi-8950000000-95fd19d3cb5fdd799ea8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 10V, Negative-QTOF	splash10-016r-8029000000-1ca3047b355f2939a523	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 20V, Negative-QTOF	splash10-056r-0097000000-cf9e102e55b9b5c01ecc	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 40V, Negative-QTOF	splash10-0571-1590000000-c0b3647f446668cb823f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 10V, Positive-QTOF	splash10-004i-0209000000-0d684b8d507475999f21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 20V, Positive-QTOF	splash10-004i-0195000000-edf271207c945fdadd08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 40V, Positive-QTOF	splash10-0a4i-2950000000-2ab46f47a7cae1a009c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 10V, Negative-QTOF	splash10-004i-0019000000-6e851bfc62658a9c8481	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 20V, Negative-QTOF	splash10-00b9-0019000000-9886739357bb067e2aca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol 40V, Negative-QTOF	splash10-00gi-1695000000-8d1278b530bad648d94f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB008655

KNApSAcK ID

Not Available

Chemspider ID

35013420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751225

PDB ID

Not Available

ChEBI ID

172554

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol (HMDB0031963)

MOL for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

3D MOL for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

3D SDF for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

3D-SDF for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

PDB for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

3D PDB for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

SMILES for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

INCHI for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

Structure for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

3D Structure for HMDB0031963 ((3b,6b,8a,12a)-8,12-Epoxy-7(11)-eremophilene-6,8,12-trimethoxy-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra