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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:20:17 UTC

Update Date

2022-03-07 02:56:43 UTC

HMDB ID

HMDB0040756

Secondary Accession Numbers

HMDB40756

Metabolite Identification

Common Name

3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide

Description

3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide.

Structure

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

HMDB0040756
     RDKit          3D
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.8594    2.9386   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    1.5710   -1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    1.0146   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.3169    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.7018    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    2.0788    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.4289    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.4223    2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -1.5275    0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -1.1288    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -1.3376   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.6482   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.7831    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.3150   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1724    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.4336    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -0.3394    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -0.8943    2.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    0.6702    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.6935   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    0.1433   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.4796   -1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.3073   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    3.3299   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    3.4087   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    1.8952    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    2.6794    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    2.0219    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    2.5813    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -3.0436   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -3.2682   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.8190   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -2.8727    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -1.4452    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -1.6350   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -2.9310   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -2.8200    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -2.1486    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.1224   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.1812    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.2089    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    1.2670    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.2507   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    2.6353   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.9413    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.5145   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -0.2727   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.3965   -2.4237 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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  1 23  1  0
  1 24  1  0
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  3 26  1  0
  6 27  1  0
  6 28  1  0
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 22 47  1  0
 22 48  1  0
M  END


  Mrv0541 05061312062D          

 22 24  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
    1.2223   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -1.4534    1.5229    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
    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
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
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 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  0  0  0  0
 20 14  1  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040756

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C2=C(C)C(=O)OC2(CC2CCC(O)C(C)C12C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3

> <INCHI_KEY>
JCGMJARSAZGXHM-UHFFFAOYSA-N

> <FORMULA>
C17H26O5

> <MOLECULAR_WEIGHT>
310.3853

> <EXACT_MASS>
310.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39734892019432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
2.1661824636666664

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.936735483782435

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826471899393563

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
81.18290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040756
     RDKit          3D
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.8594    2.9386   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    1.5710   -1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    1.0146   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.3169    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.7018    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    2.0788    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.4289    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.4223    2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -1.5275    0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -1.1288    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -1.3376   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.6482   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.7831    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.3150   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1724    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.4336    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -0.3394    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -0.8943    2.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    0.6702    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.6935   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    0.1433   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.4796   -1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.3073   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    3.3299   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    3.4087   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    1.8952    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    2.6794    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    2.0219    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    2.5813    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -3.0436   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -3.2682   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.8190   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -2.8727    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -1.4452    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -1.6350   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -2.9310   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -2.8200    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -2.1486    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.1224   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.1812    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.2089    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    1.2670    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.2507   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    2.6353   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.9413    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.5145   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -0.2727   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.3965   -2.4237 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
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 15 16  1  0
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 19 20  1  0
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 21  3  1  0
 10  4  1  0
 21 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 12 30  1  0
 12 31  1  0
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 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
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 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  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       2.282  -0.364   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.713   2.843   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       1.036   0.541   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   16                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6    7   11                                                       
CONECT    7    6   12                                                       
CONECT    8   11   17                                                       
CONECT    9    1   13   15                                                  
CONECT   10    2   12   16                                                  
CONECT   11    6    8   16                                                  
CONECT   12    7   10   18                                                  
CONECT   13    9   14   17                                                  
CONECT   14   13   16   20                                                  
CONECT   15    9   19   22                                                  
CONECT   16    3   10   11   14                                             
CONECT   17    8   13   21   22                                             
CONECT   18   12                                                            
CONECT   19   15                                                            
CONECT   20    4   14                                                       
CONECT   21    5   17                                                       
CONECT   22   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0040756
HETATM    1  C1  UNL     1      -0.859   2.939  -1.473  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.856   1.571  -1.462  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.460   1.015  -0.243  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.612   0.317   0.304  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.600   0.702   1.066  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.843   2.079   1.630  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.480  -0.429   1.359  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.520  -0.422   2.053  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.963  -1.528   0.728  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.849  -1.129   0.005  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.106  -1.338  -1.329  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.374  -2.648  -1.634  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.616  -1.783   0.539  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.543  -1.315  -0.335  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.714  -2.172   0.024  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.973  -1.434   0.314  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.651  -0.339   1.269  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.068  -0.894   2.410  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.791   0.670   0.594  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.739   1.693  -0.048  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.776   0.143  -0.367  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.308   0.480  -1.774  1.00  0.00           C  
HETATM   23  H1  UNL     1       0.163   3.307  -1.259  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.121   3.330  -2.477  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.557   3.409  -0.762  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.239   1.895   0.408  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.909   2.679   1.603  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.154   2.022   2.688  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.581   2.581   0.983  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.267  -3.044  -1.080  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.512  -3.268  -1.333  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.494  -2.819  -2.727  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.674  -2.873   0.448  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.484  -1.445   1.590  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.229  -1.635  -1.363  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.968  -2.931  -0.777  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.511  -2.820   0.924  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.656  -2.149   0.865  1.00  0.00           H  
HETATM   39  H17 UNL     1       3.558  -1.122  -0.562  1.00  0.00           H  
HETATM   40  H18 UNL     1       3.571   0.181   1.631  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.536  -0.209   2.917  1.00  0.00           H  
HETATM   42  H20 UNL     1       1.307   1.267   1.428  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.359   1.251  -0.833  1.00  0.00           H  
HETATM   44  H22 UNL     1       2.246   2.635  -0.286  1.00  0.00           H  
HETATM   45  H23 UNL     1       3.463   1.941   0.788  1.00  0.00           H  
HETATM   46  H24 UNL     1       1.629   1.514  -1.868  1.00  0.00           H  
HETATM   47  H25 UNL     1       1.991  -0.273  -2.155  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.384   0.397  -2.424  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4   21   26
CONECT    4    5    5   10
CONECT    5    6    7
CONECT    6   27   28   29
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   13
CONECT   11   12
CONECT   12   30   31   32
CONECT   13   14   33   34
CONECT   14   15   21   35
CONECT   15   16   36   37
CONECT   16   17   38   39
CONECT   17   18   19   40
CONECT   18   41
CONECT   19   20   21   42
CONECT   20   43   44   45
CONECT   21   22
CONECT   22   46   47   48
END

HMDB0040756
     RDKit          3D
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.8594    2.9386   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    1.5710   -1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    1.0146   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.3169    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.7018    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    2.0788    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -0.4289    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.4223    2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -1.5275    0.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -1.1288    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059   -1.3376   -1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -2.6482   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.7831    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431   -1.3150   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -2.1724    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -1.4336    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -0.3394    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -0.8943    2.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    0.6702    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.6935   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    0.1433   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.4796   -1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.3073   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    3.3299   -2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573    3.4087   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    1.8952    0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    2.6794    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1541    2.0219    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812    2.5813    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -3.0436   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -3.2682   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.8190   -2.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -2.8727    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -1.4452    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -1.6350   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -2.9310   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -2.8200    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -2.1486    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   -1.1224   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.1812    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.2089    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    1.2670    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.2507   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    2.6353   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.9413    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.5145   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -0.2727   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.3965   -2.4237 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  3  1  0
 10  4  1  0
 21 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₅

Average Molecular Weight

310.3853

Monoisotopic Molecular Weight

310.178023942

IUPAC Name

6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

Traditional Name

6-hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-2-one

CAS Registry Number

162613-65-2

SMILES

COC1C2=C(C)C(=O)OC2(CC2CCC(O)C(C)C12C)OC

InChI Identifier

InChI=1S/C17H26O5/c1-9-13-14(20-4)16(3)10(2)12(18)7-6-11(16)8-17(13,21-5)22-15(9)19/h10-12,14,18H,6-8H2,1-5H3

InChI Key

JCGMJARSAZGXHM-UHFFFAOYSA-N

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
Eremophilanolide or secoeremophilanolide
Sesquiterpenoid
Naphthofuran
Ketal
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Oxacycle
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040756)

Cellular substructure

Extracellular (HMDB: HMDB0040756)
Cytoplasm (HMDB: HMDB0040756)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040756)

Source

Endogenous

Plant

Plant (HMDB: HMDB0040756)

Animal

Animal (HMDB: HMDB0040756)

Endogenous (HMDB: HMDB0040756)

Exogenous

Food

Food (HMDB: HMDB0040756)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040756)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040756)

Cellular process

Cell signaling (HMDB: HMDB0040756)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040756)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040756)

Nutrient

Nutrient (HMDB: HMDB0040756)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040756)

Emulsifier (HMDB: HMDB0040756)

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	0.69 g/L	ALOGPS
logP	1.51	ALOGPS
logP	2.17	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.18 m³·mol⁻¹	ChemAxon
Polarizability	33.4 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]+	170.993	31661259
DarkChem	[M-H]-	169.149	31661259
DeepCCS	[M-2H]-	204.664	30932474
DeepCCS	[M+Na]+	180.229	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	179.7	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide	COC1C2=C(C)C(=O)OC2(CC2CCC(O)C(C)C12C)OC	3361.3	Standard polar	33892256
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide	COC1C2=C(C)C(=O)OC2(CC2CCC(O)C(C)C12C)OC	2219.0	Standard non polar	33892256
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide	COC1C2=C(C)C(=O)OC2(CC2CCC(O)C(C)C12C)OC	2330.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide,1TMS,isomer #1	COC1C2=C(C)C(=O)OC2(OC)CC2CCC(O[Si](C)(C)C)C(C)C21C	2390.9	Semi standard non polar	33892256
3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide,1TBDMS,isomer #1	COC1C2=C(C)C(=O)OC2(OC)CC2CCC(O[Si](C)(C)C(C)(C)C)C(C)C21C	2617.4	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 - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive	splash10-017r-0290000000-2b4031c5a33419f48408	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-2159000000-30c6977722f182f456ae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 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 - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF	splash10-03dl-0093000000-4ea9d10cbb149ffb1e53	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF	splash10-0ikc-2091000000-2394f3ae4fb7aeeb36fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF	splash10-0zi0-3930000000-4b1fd4b6ccaa09102809	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF	splash10-0a4i-0098000000-194bdfb77213b2a968f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF	splash10-0btc-0092000000-4f04f58de5082faea610	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF	splash10-059i-1490000000-a97101c3ff37bddbc212	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 10V, Positive-QTOF	splash10-03dl-0179000000-30dba68326d91125da38	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 20V, Positive-QTOF	splash10-03di-0191000000-28513b1d889e45ed8ff9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 40V, Positive-QTOF	splash10-0a5j-2910000000-58cd930c1e2d96a7a703	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 10V, Negative-QTOF	splash10-0a4i-0019000000-5e4c9d7c7930f298d336	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 20V, Negative-QTOF	splash10-0a4i-0019000000-fb27b2988cf70e4ec1c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide 40V, Negative-QTOF	splash10-002r-1970000000-625584ee3884136720f8	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB020570

KNApSAcK ID

Not Available

Chemspider ID

35015014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85094081

PDB ID

Not Available

ChEBI ID

143054

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide (HMDB0040756)

MOL for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

3D MOL for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

3D SDF for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

3D-SDF for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

PDB for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

3D PDB for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

SMILES for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

INCHI for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

Structure for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

3D Structure for HMDB0040756 (3-Hydroxy-6,8-dimethoxy-7(11)-eremophilen-12,8-olide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra