MiMeDB: Showing metabocard for Eremoxylarin A (MMDBc0019538)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:36:01 UTC

Update Date

2022-08-31 06:45:34 UTC

Metabolite ID

MMDBc0019538

Metabolite Identification

Common Name

Eremoxylarin A

Description

Eremoxylarin A 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. Eremoxylarin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111362D          

 42 43  0  0  1  0            999 V2000
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  5  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  1  0  0  0
 22  9  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 23  1  0  0  0  0
 26 11  1  0  0  0  0
 22 27  1  6  0  0  0
 28  6  1  1  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 16  2  0  0  0  0
 30 24  2  0  0  0  0
 31 26  2  0  0  0  0
 32 27  2  0  0  0  0
 33 27  1  0  0  0  0
 25 34  1  1  0  0  0
 34 26  1  0  0  0  0
 35  8  1  0  0  0  0
 36 11  1  0  0  0  0
 37 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 19  1  0  0  0  0
 21 40  1  6  0  0  0
 22 41  1  6  0  0  0
 25 42  1  6  0  0  0
M  END


  Mrv1652305152111362D          

 42 43  0  0  1  0            999 V2000
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 17  2  1  0  0  0  0
 17  7  1  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  2  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  5  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  1  0  0  0  0
 21 20  1  1  0  0  0
 22  9  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 23  1  0  0  0  0
 26 11  1  0  0  0  0
 22 27  1  6  0  0  0
 28  6  1  1  0  0  0
 28 15  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 16  2  0  0  0  0
 30 24  2  0  0  0  0
 31 26  2  0  0  0  0
 32 27  2  0  0  0  0
 33 27  1  0  0  0  0
 25 34  1  1  0  0  0
 34 26  1  0  0  0  0
 35  8  1  0  0  0  0
 36 11  1  0  0  0  0
 37 13  1  0  0  0  0
 38 17  1  0  0  0  0
 39 19  1  0  0  0  0
 21 40  1  6  0  0  0
 22 41  1  6  0  0  0
 25 42  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019538

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])/C(/C)=C(\[H])C([H])(C)CC([H])(C)CC)C(=O)O[C@]1([H])CC[C@]([H])(C(O)=O)[C@@]2(C)C[C@]([H])(C(=C)C=O)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-7-17(2)12-19(4)13-18(3)8-11-26(31)34-25-10-9-22(27(32)33)28(6)15-21(20(5)16-29)24(30)14-23(25)28/h8,11,13-14,16-17,19,21-22,25H,5,7,9-10,12,15H2,1-4,6H3,(H,32,33)/b11-8+,18-13+/t17?,19?,21-,22-,25-,28-/m1/s1

> <INCHI_KEY>
JNXDHAJFIDNOLG-SRZGMPGVSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.21169426166785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,7R,8aR)-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-4-{[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]oxy}-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
5.634071234333334

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.116881464706577

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.14520646417642

> <JCHEM_PKA_STRONGEST_BASIC>
-5.013914685198255

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
133.6695

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,7R,8aR)-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-4-{[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]oxy}-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      12.003 -10.010   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      13.337 -13.860   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.336 -10.010   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.668 -13.090   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      20.005 -17.710   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      16.004 -15.400   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      14.670 -13.090   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   28                                                            
CONECT    7    1   17                                                       
CONECT    8   11   18   35                                                  
CONECT    9   10   22                                                       
CONECT   10    9   25                                                       
CONECT   11    8   26   36                                                  
CONECT   12   17   19                                                       
CONECT   13   18   19   37                                                  
CONECT   14   23   24                                                       
CONECT   15   21   28                                                       
CONECT   16   20   29                                                       
CONECT   17    2    7   12   38                                             
CONECT   18    3    8   13                                                  
CONECT   19    4   12   13   39                                             
CONECT   20    5   16   21                                                  
CONECT   21   15   20   24   40                                             
CONECT   22    9   27   28   41                                             
CONECT   23   14   25   28                                                  
CONECT   24   14   21   30                                                  
CONECT   25   10   23   34   42                                             
CONECT   26   11   31   34                                                  
CONECT   27   22   32   33                                                  
CONECT   28    6   15   22   23                                             
CONECT   29   16                                                            
CONECT   30   24                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   27                                                            
CONECT   34   25   26                                                       
CONECT   35    8                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   19                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   25                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₃₈O₆

Average Mass

470.606

Monoisotopic Mass

470.266838944

IUPAC Name

(1S,4R,7R,8aR)-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-4-{[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]oxy}-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

(1S,4R,7R,8aR)-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-4-{[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]oxy}-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])/C(/C)=C(\[H])C([H])(C)CC([H])(C)CC)C(=O)O[C@]1([H])CC[C@]([H])(C(O)=O)[C@@]2(C)C[C@]([H])(C(=C)C=O)C(=O)C=C12

InChI Identifier

InChI=1S/C28H38O6/c1-7-17(2)12-19(4)13-18(3)8-11-26(31)34-25-10-9-22(27(32)33)28(6)15-21(20(5)16-29)24(30)14-23(25)28/h8,11,13-14,16-17,19,21-22,25H,5,7,9-10,12,15H2,1-4,6H3,(H,32,33)/b11-8+,18-13+/t17?,19?,21-,22-,25-,28-/m1/s1

InChI Key

JNXDHAJFIDNOLG-SRZGMPGVSA-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
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated aldehyde
Enal
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Aldehyde
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	4.13	ALOGPS
logP	5.63	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	133.67 m³·mol⁻¹	ChemAxon
Polarizability	52.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Eremoxylarin A (MMDBc0019538)

MOL for #<Metabolite:0x00007fecaf9a5cb0>

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3D PDB for #<Metabolite:0x00007fecaf9a5cb0>

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INCHI for #<Metabolite:0x00007fecaf9a5cb0>

Structure for #<Metabolite:0x00007fecaf9a5cb0>

3D Structure for #<Metabolite:0x00007fecaf9a5cb0>