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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:53:40 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041229

Secondary Accession Numbers

HMDB41229

Metabolite Identification

Common Name

Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate

Description

Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review a small amount of articles have been published on Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate.

Structure

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

HMDB0041229
     RDKit          3D
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate
 44 45  0  0  0  0  0  0  0  0999 V2000
    4.2491    1.6739   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.8734   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.4960   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.0315   -1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -1.3420    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -2.7828   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.8931    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.0886   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.4669    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.5721    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.6841    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -0.1469    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    0.7680    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    1.6571   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    2.0026   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.0563   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -0.0121   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -1.6029    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -1.5973    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.2448    2.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    1.2399   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.7634   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    2.6699   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -1.2964    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -3.2304    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -2.9042   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -3.4059    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    0.6046   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    2.4673    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    1.8703    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.3512    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -1.2894   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    0.2548    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.0552    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    0.2072   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.4283    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    2.6381    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    2.2826   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    1.8632   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.3876   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.4038   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.8272   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -2.6567    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -1.2847    2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19  7  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
M  END

  Mrv0541 05061312292D          

 20 21  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041229

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(C)C1=CC2(C)C(C)C(O)CCC2CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8-11,13,17H,5-7H2,1-4H3

> <INCHI_KEY>
IVWXOXMSDQFMDV-UHFFFAOYSA-N

> <FORMULA>
C16H24O4

> <MOLECULAR_WEIGHT>
280.3594

> <EXACT_MASS>
280.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.78443813801207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(7-hydroxy-8,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propanoate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.9725265173333346

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.301139747295363

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9174758651602465

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
76.421

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041229
     RDKit          3D
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate
 44 45  0  0  0  0  0  0  0  0999 V2000
    4.2491    1.6739   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.8734   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.4960   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.0315   -1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -1.3420    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -2.7828   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.8931    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.0886   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.4669    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.5721    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.6841    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -0.1469    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    0.7680    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    1.6571   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    2.0026   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.0563   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -0.0121   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -1.6029    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -1.5973    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.2448    2.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    1.2399   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.7634   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    2.6699   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -1.2964    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -3.2304    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -2.9042   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -3.4059    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    0.6046   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    2.4673    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    1.8703    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.3512    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -1.2894   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    0.2548    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.0552    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    0.2072   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.4283    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    2.6381    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    2.2826   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    1.8632   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.3876   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.4038   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.8272   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -2.6567    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -1.2847    2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19  7  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   16                                                            
CONECT    4   20                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7   11   14                                                       
CONECT    8   12   16                                                       
CONECT    9    1   12   15                                                  
CONECT   10    2   13   16                                                  
CONECT   11    5    7   16                                                  
CONECT   12    8    9   14                                                  
CONECT   13    6   10   17                                                  
CONECT   14    7   12   18                                                  
CONECT   15    9   19   20                                                  
CONECT   16    3    8   10   11                                             
CONECT   17   13                                                            
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20    4   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0041229
HETATM    1  C1  UNL     1       4.249   1.674  -1.551  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.580   0.873  -0.586  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.435  -0.496  -0.706  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.929  -1.031  -1.728  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.747  -1.342   0.280  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.791  -2.783  -0.154  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.364  -0.893   0.584  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.737   0.089  -0.028  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.651   0.467   0.347  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.563   1.572   1.363  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.487  -0.684   0.778  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.784  -0.147   1.342  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.492   0.768   0.417  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.639   1.657  -0.410  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.382   2.003  -1.563  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.357   1.056  -0.881  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.597  -0.012  -1.924  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.825  -1.603   1.755  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.653  -1.597   1.644  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.287  -2.245   2.527  1.00  0.00           O  
HETATM   21  H1  UNL     1       5.247   1.240  -1.712  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.668   1.763  -2.492  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.410   2.670  -1.060  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.384  -1.296   1.214  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.785  -3.230   0.126  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.698  -2.904  -1.245  1.00  0.00           H  
HETATM   27  H7  UNL     1       2.024  -3.406   0.328  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.276   0.605  -0.815  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.161   2.467   0.843  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.553   1.870   1.764  1.00  0.00           H  
HETATM   31  H11 UNL     1       0.143   1.351   2.189  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.760  -1.289  -0.117  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.646   0.255   2.375  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.442  -1.055   1.489  1.00  0.00           H  
HETATM   35  H15 UNL     1      -4.213   0.207  -0.247  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.163   1.428   1.042  1.00  0.00           H  
HETATM   37  H17 UNL     1      -2.409   2.638   0.078  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.293   2.283  -1.311  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.708   1.863  -1.256  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.536   0.388  -2.964  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.634  -0.404  -1.818  1.00  0.00           H  
HETATM   42  H22 UNL     1      -0.834  -0.827  -1.875  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.159  -2.657   1.645  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.118  -1.285   2.781  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   24
CONECT    6   25   26   27
CONECT    7    8    8   19
CONECT    8    9   28
CONECT    9   10   11   16
CONECT   10   29   30   31
CONECT   11   12   18   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   39
CONECT   17   40   41   42
CONECT   18   19   43   44
CONECT   19   20   20
END

HMDB0041229
     RDKit          3D
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate
 44 45  0  0  0  0  0  0  0  0999 V2000
    4.2491    1.6739   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.8734   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -0.4960   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.0315   -1.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -1.3420    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -2.7828   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -0.8931    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    0.0886   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    0.4669    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    1.5721    1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4874   -0.6841    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -0.1469    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921    0.7680    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    1.6571   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    2.0026   -1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.0563   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -0.0121   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -1.6029    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -1.5973    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.2448    2.5273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    1.2399   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.7634   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    2.6699   -1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -1.2964    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -3.2304    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978   -2.9042   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -3.4059    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    0.6046   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    2.4673    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    1.8703    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.3512    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -1.2894   -0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465    0.2548    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4419   -1.0552    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    0.2072   -0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    1.4283    1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    2.6381    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2935    2.2826   -1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    1.8632   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.3876   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.4038   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.8272   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   -2.6567    1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -1.2847    2.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19  7  1  0
 16  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (3b,11X)-3-hydroxy-8-oxo-6-eremophilen-12-Oic acid	Generator
Methyl 2-(7-hydroxy-8,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propanoic acid	HMDB

Chemical Formula

C₁₆H₂₄O₄

Average Molecular Weight

280.3594

Monoisotopic Molecular Weight

280.167459256

IUPAC Name

methyl 2-(7-hydroxy-8,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propanoate

Traditional Name

methyl 2-(7-hydroxy-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)propanoate

CAS Registry Number

64964-00-7

SMILES

COC(=O)C(C)C1=CC2(C)C(C)C(O)CCC2CC1=O

InChI Identifier

InChI=1S/C16H24O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8-11,13,17H,5-7H2,1-4H3

InChI Key

IVWXOXMSDQFMDV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Eremophilane sesquiterpenoid
Cyclohexenone
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041229)

Source

Endogenous

Endogenous (HMDB: HMDB0041229)

Plant

Plant (HMDB: HMDB0041229)

Animal

Animal (HMDB: HMDB0041229)

Exogenous

Food

Food (HMDB: HMDB0041229)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0041229)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041229)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041229)

Lipid metabolism pathway (HMDB: HMDB0041229)

Cellular process

Cell signaling (HMDB: HMDB0041229)

Biochemical process

Lipid transport (HMDB: HMDB0041229)

Role

Biological role

Energy source (HMDB: HMDB0041229)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041229)

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	0.26 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.97	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	19.3	ChemAxon
pKa (Strongest Basic)	-0.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.42 m³·mol⁻¹	ChemAxon
Polarizability	30.78 Å³	ChemAxon
Number of Rings	2	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]+	167.936	31661259
DarkChem	[M-H]-	164.733	31661259
DeepCCS	[M+H]+	165.621	30932474
DeepCCS	[M-H]-	163.263	30932474
DeepCCS	[M-2H]-	196.149	30932474
DeepCCS	[M+Na]+	171.714	30932474
AllCCS	[M+H]+	166.6	32859911
AllCCS	[M+H-H2O]+	163.3	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	171.9	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	172.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate	COC(=O)C(C)C1=CC2(C)C(C)C(O)CCC2CC1=O	3135.8	Standard polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate	COC(=O)C(C)C1=CC2(C)C(C)C(O)CCC2CC1=O	1965.1	Standard non polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate	COC(=O)C(C)C1=CC2(C)C(C)C(O)CCC2CC1=O	2151.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate,1TMS,isomer #1	COC(=O)C(C)C1=CC2(C)C(CCC(O[Si](C)(C)C)C2C)CC1=O	2205.6	Semi standard non polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate,1TMS,isomer #2	COC(=O)C(C)C1=CC2(C)C(C=C1O[Si](C)(C)C)CCC(O)C2C	2245.6	Semi standard non polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate,2TMS,isomer #1	COC(=O)C(C)C1=CC2(C)C(C=C1O[Si](C)(C)C)CCC(O[Si](C)(C)C)C2C	2228.3	Semi standard non polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate,2TMS,isomer #1	COC(=O)C(C)C1=CC2(C)C(C=C1O[Si](C)(C)C)CCC(O[Si](C)(C)C)C2C	2176.9	Standard non polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate,1TBDMS,isomer #1	COC(=O)C(C)C1=CC2(C)C(CCC(O[Si](C)(C)C(C)(C)C)C2C)CC1=O	2429.7	Semi standard non polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate,1TBDMS,isomer #2	COC(=O)C(C)C1=CC2(C)C(C=C1O[Si](C)(C)C(C)(C)C)CCC(O)C2C	2494.7	Semi standard non polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate,2TBDMS,isomer #1	COC(=O)C(C)C1=CC2(C)C(C=C1O[Si](C)(C)C(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)C2C	2658.4	Semi standard non polar	33892256
Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate,2TBDMS,isomer #1	COC(=O)C(C)C1=CC2(C)C(C=C1O[Si](C)(C)C(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)C2C	2579.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0htj-0590000000-f6b390a0803bc0f932e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3195000000-92d8c7388dfcbac17482	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 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 - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 10V, Positive-QTOF	splash10-03e9-0090000000-cdb98d94ccb7d87a9ae9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 20V, Positive-QTOF	splash10-0gza-2690000000-04800d5cd927b5a84a62	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 40V, Positive-QTOF	splash10-0f81-9560000000-7c6f32f78ce27f23cc13	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 10V, Negative-QTOF	splash10-004i-0090000000-96499ad6f084a9aaf9ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 20V, Negative-QTOF	splash10-004i-2190000000-7ffac8b75ebdc5bb49f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 40V, Negative-QTOF	splash10-054o-3930000000-f46698f4a56071759de1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 10V, Positive-QTOF	splash10-06si-0190000000-9a34b4a9f22ee4a09d64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 20V, Positive-QTOF	splash10-0udi-1490000000-3c71ecf958038c147002	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 40V, Positive-QTOF	splash10-0ap0-2910000000-29754c1756d5342f6bb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 10V, Negative-QTOF	splash10-004i-0090000000-d01ea360d9802dde35dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 20V, Negative-QTOF	splash10-002b-0090000000-68813f6e25f58d5817d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate 40V, Negative-QTOF	splash10-004l-1950000000-65864418713ee9963fe5	2021-09-24	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

FDB021131

KNApSAcK ID

Not Available

Chemspider ID

35015134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85240216

PDB ID

Not Available

ChEBI ID

174675

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 Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate (HMDB0041229)

MOL for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

3D MOL for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

3D SDF for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

3D-SDF for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

PDB for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

3D PDB for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

SMILES for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

INCHI for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

Structure for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

3D Structure for HMDB0041229 (Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra