MiMeDB: Showing metabocard for Erabulenol B (MMDBc0006435)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:38:45 UTC

Update Date

2025-10-07 16:05:09 UTC

Metabolite ID

MMDBc0006435

Metabolite Identification

Common Name

Erabulenol B

Description

Erabulenol B is a secondary metabolite belonging to the class of phenolic compounds. This compound features an additional 2,6-dihydroxy-5-methyl-3-methylketonyl benzyl moiety, which contributes to its unique chemical structure and potential biological activity (PMID:9727387 ). The presence of hydroxyl groups in its structure may enhance its reactivity and solubility, potentially influencing its interactions with biological systems. While specific biological functions of Erabulenol B are not extensively documented, secondary metabolites like this one often play significant roles in plant defense mechanisms and may exhibit various pharmacological properties. Further research is necessary to elucidate the complete biological implications and potential applications of Erabulenol B in medicinal chemistry and biotechnology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171505532D          

 40 44  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -0.8205    0.0000 O   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
    3.5724   -1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
  6 27  2  0  0  0  0
 12 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  2  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv1533004171505532D          

 40 44  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -0.8205    0.0000 O   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
    3.5724   -1.2375    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    2.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
  6 27  2  0  0  0  0
 12 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  2  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006435

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O10/c1-10-8-15(12(3)31)22(33)16(21(10)32)9-14-11(2)17-18-19(23(14)34)24(35)26(39-7)25(36)20(18)27(37)30(38)28(17)40-13(4)29(30,5)6/h8,13,32-33,35-36,38H,9H2,1-7H3

> <INCHI_KEY>
RRMVDSDCIMVCIP-UHFFFAOYSA-N

> <FORMULA>
C30H30O10

> <MOLECULAR_WEIGHT>
550.56

> <EXACT_MASS>
550.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.00870614381171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-2,4,14-trihydroxy-3-methoxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1,3,5(16),7,9-pentaene-6,15-dione

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.594895582333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.925259736742743

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1684689725913335

> <JCHEM_PKA_STRONGEST_BASIC>
-4.404144681305929

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
146.63189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-2,4,14-trihydroxy-3-methoxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1,3,5(16),7,9-pentaene-6,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.467   2.016   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.372   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.467  -0.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.800  -1.246   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.840  -1.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.163  -1.532   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.762   4.914   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   28                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   27                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   13   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
CONECT   27   24    6   12                                                  
CONECT   28    9   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   29   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₃₀O₁₀

Average Mass

550.56

Monoisotopic Mass

550.183897166

IUPAC Name

7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-2,4,14-trihydroxy-3-methoxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1,3,5(16),7,9-pentaene-6,15-dione

Traditional Name

7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-2,4,14-trihydroxy-3-methoxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1,3,5(16),7,9-pentaene-6,15-dione

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O

InChI Identifier

InChI=1S/C30H30O10/c1-10-8-15(12(3)31)22(33)16(21(10)32)9-14-11(2)17-18-19(23(14)34)24(35)26(39-7)25(36)20(18)27(37)30(38)28(17)40-13(4)29(30,5)6/h8,13,32-33,35-36,38H,9H2,1-7H3

InChI Key

RRMVDSDCIMVCIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Alkyl-phenylketone
Naphthofuran
2-naphthol
Naphthalene
Acetophenone
Phenylketone
Anisole
Benzoyl
Aryl alkyl ketone
Aryl ketone
O-cresol
P-cresol
Resorcinol
Alkyl aryl ether
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Vinylogous acid
Tertiary alcohol
Ketone
Oxacycle
Ether
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	3.52	ALOGPS
logP	4.59	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	146.63 m³·mol⁻¹	ChemAxon
Polarizability	56.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	13.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	32.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	704.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1226.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1062.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	281.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3334.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	100.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	370.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	547.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	186.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	151.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	210.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	32.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	263.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	174.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	558.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2065.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1456.3

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Erabulenol B_TMS_1	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C2=O)C(C)=C(CC2=C(O)C(C)=CC(C(C)=O)=C2O)C(=O)C3=C1O[Si](C)(C)C	standard non polar	2025-10-23	2147.18
Gas Chromatography	Erabulenol B_TMS_2	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard non polar	2025-10-23	1185.53
Gas Chromatography	Erabulenol B_TMS_3	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard non polar	2025-10-23	2822.99
Gas Chromatography	Erabulenol B_TMS_4	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	2888.44
Gas Chromatography	Erabulenol B_TMS_5	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	2153.2
Gas Chromatography	Erabulenol B_TMS_6	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard non polar	2025-10-23	407.223
Gas Chromatography	Erabulenol B_TMS_7	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C2=O)C(C)=C(CC2=C(O)C(C(C)=O)=CC(C)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard non polar	2025-10-23	1167.85
Gas Chromatography	Erabulenol B_TMS_8	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C2=O)C(C)=C(CC2=C(O)C(C)=CC(C(C)=O)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard non polar	2025-10-23	2219.44
Gas Chromatography	Erabulenol B_TMS_9	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C2=O)C(C)=C(CC2=C(O)C(C)=CC(C(C)=O)=C2O)C(=O)C3=C1O[Si](C)(C)C	standard non polar	2025-10-23	1005.45
Gas Chromatography	Erabulenol B_TMS_10	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard non polar	2025-10-23	711.981
Gas Chromatography	Erabulenol B_TMS_11	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	2309.97
Gas Chromatography	Erabulenol B_TMS_12	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	1805.79
Gas Chromatography	Erabulenol B_TMS_13	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	595.166
Gas Chromatography	Erabulenol B_TMS_14	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	2070.24
Gas Chromatography	Erabulenol B_TMS_15	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	1562.97
Gas Chromatography	Erabulenol B_TMS_16	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard non polar	2025-10-23	1595.78
Gas Chromatography	Erabulenol B_TMS_17	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	1595.37
Gas Chromatography	Erabulenol B_TMS_18	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	2550.82
Gas Chromatography	Erabulenol B_TMS_19	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C2=O)C(C)=C(CC2=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard non polar	2025-10-23	861.564
Gas Chromatography	Erabulenol B_TMS_20	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C2=O)C(C)=C(CC2=C(O)C(C(C)=O)=CC(C)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard non polar	2025-10-23	1664.71
Gas Chromatography	Erabulenol B_TMS_21	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C2=O)C(C)=C(CC2=C(O)C(C)=CC(C(C)=O)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard non polar	2025-10-23	2722.77
Gas Chromatography	Erabulenol B_TMS_22	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	1941.25
Gas Chromatography	Erabulenol B_TMS_23	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	1857.53
Gas Chromatography	Erabulenol B_TMS_24	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	1886.58
Gas Chromatography	Erabulenol B_TMS_25	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	842.689
Gas Chromatography	Erabulenol B_TMS_26	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	2590.45
Gas Chromatography	Erabulenol B_TMS_27	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	2034.73
Gas Chromatography	Erabulenol B_TMS_28	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	1808.21
Gas Chromatography	Erabulenol B_TMS_29	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C2=O)C(C)=C(CC2=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard non polar	2025-10-23	1005.16
Gas Chromatography	Erabulenol B_TMS_30	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard non polar	2025-10-23	3223.37
Gas Chromatography	Erabulenol B_TMS_1	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C2=O)C(C)=C(CC2=C(O)C(C)=CC(C(C)=O)=C2O)C(=O)C3=C1O[Si](C)(C)C	standard polar	2025-10-23	1559.49
Gas Chromatography	Erabulenol B_TMS_2	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard polar	2025-10-23	842.321
Gas Chromatography	Erabulenol B_TMS_3	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard polar	2025-10-23	1649.06
Gas Chromatography	Erabulenol B_TMS_4	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	2960.23
Gas Chromatography	Erabulenol B_TMS_5	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	2721.66
Gas Chromatography	Erabulenol B_TMS_6	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard polar	2025-10-23	2132.73
Gas Chromatography	Erabulenol B_TMS_7	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C2=O)C(C)=C(CC2=C(O)C(C(C)=O)=CC(C)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard polar	2025-10-23	1513.87
Gas Chromatography	Erabulenol B_TMS_8	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C2=O)C(C)=C(CC2=C(O)C(C)=CC(C(C)=O)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard polar	2025-10-23	1833.32
Gas Chromatography	Erabulenol B_TMS_9	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C2=O)C(C)=C(CC2=C(O)C(C)=CC(C(C)=O)=C2O)C(=O)C3=C1O[Si](C)(C)C	standard polar	2025-10-23	2344.01
Gas Chromatography	Erabulenol B_TMS_10	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard polar	2025-10-23	2026.45
Gas Chromatography	Erabulenol B_TMS_11	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	3286.11
Gas Chromatography	Erabulenol B_TMS_12	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	2779.89
Gas Chromatography	Erabulenol B_TMS_13	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	1982.36
Gas Chromatography	Erabulenol B_TMS_14	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	921.845
Gas Chromatography	Erabulenol B_TMS_15	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	1993.32
Gas Chromatography	Erabulenol B_TMS_16	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O)C2=O	standard polar	2025-10-23	2002.19
Gas Chromatography	Erabulenol B_TMS_17	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	2780.25
Gas Chromatography	Erabulenol B_TMS_18	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	679.306
Gas Chromatography	Erabulenol B_TMS_19	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C2=O)C(C)=C(CC2=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard polar	2025-10-23	3529.33
Gas Chromatography	Erabulenol B_TMS_20	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C2=O)C(C)=C(CC2=C(O)C(C(C)=O)=CC(C)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard polar	2025-10-23	2273.48
Gas Chromatography	Erabulenol B_TMS_21	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C2=O)C(C)=C(CC2=C(O)C(C)=CC(C(C)=O)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard polar	2025-10-23	3197.89
Gas Chromatography	Erabulenol B_TMS_22	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	2026.07
Gas Chromatography	Erabulenol B_TMS_23	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	3768.72
Gas Chromatography	Erabulenol B_TMS_24	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	1486.96
Gas Chromatography	Erabulenol B_TMS_25	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	1646.38
Gas Chromatography	Erabulenol B_TMS_26	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C(C)=O)=CC(C)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	1838.58
Gas Chromatography	Erabulenol B_TMS_27	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	3212.12
Gas Chromatography	Erabulenol B_TMS_28	COC1=C(O[Si](C)(C)C)C2=C3C(=C4OC(C)C(C)(C)C4(O)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	1310.76
Gas Chromatography	Erabulenol B_TMS_29	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C2=O)C(C)=C(CC2=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C2O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C	standard polar	2025-10-23	2133.9
Gas Chromatography	Erabulenol B_TMS_30	COC1=C(O)C2=C3C(=C4OC(C)C(C)(C)C4(O[Si](C)(C)C)C(=O)C3=C1O[Si](C)(C)C)C(C)=C(CC1=C(O[Si](C)(C)C)C(C)=CC(C(C)=O)=C1O[Si](C)(C)C)C2=O	standard polar	2025-10-23	1045.96

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	2	Human sputum; Human ; Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135475376

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Erabulenol B (MMDBc0006435)

MOL for #<Metabolite:0x00007f9ad833e3c8>

3D MOL for #<Metabolite:0x00007f9ad833e3c8>

3D SDF for #<Metabolite:0x00007f9ad833e3c8>

3D-SDF for #<Metabolite:0x00007f9ad833e3c8>

PDB for #<Metabolite:0x00007f9ad833e3c8>

3D PDB for #<Metabolite:0x00007f9ad833e3c8>

SMILES for #<Metabolite:0x00007f9ad833e3c8>

INCHI for #<Metabolite:0x00007f9ad833e3c8>

Structure for #<Metabolite:0x00007f9ad833e3c8>

3D Structure for #<Metabolite:0x00007f9ad833e3c8>