MiMeDB: Showing metabocard for methyl lucidenate F (MMDBc0018686)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:50:43 UTC

Update Date

2022-12-15 22:51:45 UTC

Metabolite ID

MMDBc0018686

Metabolite Identification

Common Name

methyl lucidenate F

Description

methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110502D          

 37 40  0  0  1  0            999 V2000
   -1.2802    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    2.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5657    2.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0990    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7400    2.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8441    4.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    4.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  6  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  1  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  2  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  1  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  1  0  0  0
 27 14  1  0  0  0  0
 27 16  1  0  0  0  0
 28  6  1  6  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  2  0  0  0  0
 34  7  1  0  0  0  0
 34 22  1  0  0  0  0
 15 35  1  1  0  0  0
 16 36  1  6  0  0  0
 37 19  1  0  0  0  0
M  END


  Mrv1652305152110502D          

 37 40  0  0  1  0            999 V2000
   -1.2802    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    2.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5657    2.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0990    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7400    2.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8441    4.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630    4.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    3.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    1.6761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576    2.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 15  1  1  6  0  0  0
 15  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  1  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  2  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26  4  1  1  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  1  0  0  0
 27 14  1  0  0  0  0
 27 16  1  0  0  0  0
 28  6  1  6  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 20  2  0  0  0  0
 32 21  2  0  0  0  0
 33 22  2  0  0  0  0
 34  7  1  0  0  0  0
 34 22  1  0  0  0  0
 15 35  1  1  0  0  0
 16 36  1  6  0  0  0
 37 19  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018686

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC(=O)OC)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1([H])CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3/t15-,16-,19?,26+,27-,28+/m1/s1

> <INCHI_KEY>
ZXYSCJISDAKHPX-BENNFSQYSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.558614268021145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.323425488666668

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.547233676234498

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.91577657271087

> <JCHEM_PKA_STRONGEST_BASIC>
-6.75838544173817

> <JCHEM_POLAR_SURFACE_AREA>
94.58

> <JCHEM_REFRACTIVITY>
127.63589999999989

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

> <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      -2.390   2.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.460   5.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.932   4.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.839   1.937   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.794   3.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.286   6.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.058   4.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.723   4.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.057   3.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.852   1.297   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.346   1.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.895   6.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.424   5.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.827   2.578   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.390   3.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.056   4.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.918   6.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.333   2.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.900   4.226   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.883   2.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.611   6.521   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.391   4.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.364   3.402   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.888   4.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.407   3.906   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.870   3.082   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.351   4.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.381   5.187   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.442   7.476   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.809   0.793   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.389   2.121   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.238   7.927   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.391   6.209   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.724   3.899   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -3.723   3.129   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.348   5.508   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.394   4.546   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   34                                                            
CONECT    8    9   15                                                       
CONECT    9    8   22                                                       
CONECT   10   11   20                                                       
CONECT   11   10   26                                                       
CONECT   12   16   21                                                       
CONECT   13   17   19                                                       
CONECT   14   18   27                                                       
CONECT   15    1    8   16   35                                             
CONECT   16   12   15   27   36                                             
CONECT   17   13   24   29                                                  
CONECT   18   14   23   30                                                  
CONECT   19   13   25   26   37                                             
CONECT   20   10   25   31                                                  
CONECT   21   12   28   32                                                  
CONECT   22    9   33   34                                                  
CONECT   23   18   24   26                                                  
CONECT   24   17   23   28                                                  
CONECT   25    2    3   19   20                                             
CONECT   26    4   11   19   23                                             
CONECT   27    5   14   16   28                                             
CONECT   28    6   21   24   27                                             
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34    7   22                                                       
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   19                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Synonyms

Value	Source
Methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoic acid	Generator
Methyl lucidenic acid F	Generator
Methyllucidenate F	MeSH

Molecular Formula

C₂₈H₃₈O₆

Average Mass

470.606

Monoisotopic Mass

470.266838944

IUPAC Name

methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

Traditional Name

methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC(=O)OC)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1([H])CC3=O

InChI Identifier

InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3/t15-,16-,19?,26+,27-,28+/m1/s1

InChI Key

ZXYSCJISDAKHPX-BENNFSQYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
3-oxosteroid
11-oxosteroid
14-alpha-methylsteroid
15-oxosteroid
Oxosteroid
7-oxosteroid
Steroid
Fatty acid ester
Cyclohexenone
Fatty acid methyl ester
Fatty acyl
Methyl ester
Ketone
Carboxylic acid ester
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
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	0.0034 g/L	ALOGPS
logP	3.82	ALOGPS
logP	4.32	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	18.92	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.64 m³·mol⁻¹	ChemAxon
Polarizability	52.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 (eluted)	2025-10-23	100.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	35.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	615.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	859.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	714.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	296.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3300.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	81.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	399.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	713.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	296.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	179.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	249.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	207.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	208.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	484.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1766.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1460.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	methyl lucidenate F_TMS_1	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O	standard non polar	2025-10-23	1799.75
Gas Chromatography	methyl lucidenate F_TMS_2	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O	standard non polar	2025-10-23	1434.88
Gas Chromatography	methyl lucidenate F_TMS_3	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	standard non polar	2025-10-23	2180.13
Gas Chromatography	methyl lucidenate F_TMS_4	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	standard non polar	2025-10-23	2724.6
Gas Chromatography	methyl lucidenate F_TMS_5	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O	standard non polar	2025-10-23	2043.75
Gas Chromatography	methyl lucidenate F_TMS_6	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	standard non polar	2025-10-23	1365.31
Gas Chromatography	methyl lucidenate F_TMS_7	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	standard non polar	2025-10-23	2059.66
Gas Chromatography	methyl lucidenate F_TMS_8	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	standard non polar	2025-10-23	598.286
Gas Chromatography	methyl lucidenate F_TMS_9	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	standard non polar	2025-10-23	1220.15
Gas Chromatography	methyl lucidenate F_TMS_10	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	standard non polar	2025-10-23	1575.12
Gas Chromatography	methyl lucidenate F_TMS_11	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	standard non polar	2025-10-23	2776.65
Gas Chromatography	methyl lucidenate F_TMS_12	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	standard non polar	2025-10-23	1557.84
Gas Chromatography	methyl lucidenate F_TMS_13	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	standard non polar	2025-10-23	783.433
Gas Chromatography	methyl lucidenate F_TMS_14	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	standard non polar	2025-10-23	2254.42
Gas Chromatography	methyl lucidenate F_TMS_15	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	standard non polar	2025-10-23	2016.59
Gas Chromatography	methyl lucidenate F_TMS_1	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O	standard polar	2025-10-23	1616.09
Gas Chromatography	methyl lucidenate F_TMS_2	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O	standard polar	2025-10-23	2018.04
Gas Chromatography	methyl lucidenate F_TMS_3	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	standard polar	2025-10-23	1354.73
Gas Chromatography	methyl lucidenate F_TMS_4	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	standard polar	2025-10-23	1591.13
Gas Chromatography	methyl lucidenate F_TMS_5	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O	standard polar	2025-10-23	220.427
Gas Chromatography	methyl lucidenate F_TMS_6	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	standard polar	2025-10-23	1512.49
Gas Chromatography	methyl lucidenate F_TMS_7	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	standard polar	2025-10-23	1395.92
Gas Chromatography	methyl lucidenate F_TMS_8	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	standard polar	2025-10-23	2342.22
Gas Chromatography	methyl lucidenate F_TMS_9	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	standard polar	2025-10-23	1757.4
Gas Chromatography	methyl lucidenate F_TMS_10	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	standard polar	2025-10-23	2287.99
Gas Chromatography	methyl lucidenate F_TMS_11	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC3=O	standard polar	2025-10-23	2400.28
Gas Chromatography	methyl lucidenate F_TMS_12	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C=C3O[Si](C)(C)C	standard polar	2025-10-23	1156.71
Gas Chromatography	methyl lucidenate F_TMS_13	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	standard polar	2025-10-23	1715.83
Gas Chromatography	methyl lucidenate F_TMS_14	COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	standard polar	2025-10-23	1274.08
Gas Chromatography	methyl lucidenate F_TMS_15	COC(=O)CC[C@@H](C)[C@H]1C=C(O[Si](C)(C)C)[C@@]2(C)C3=C(C(O[Si](C)(C)C)=C[C@]12C)[C@@]1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1C=C3O[Si](C)(C)C	standard polar	2025-10-23	1855.32

Biological Properties

Cellular Locations

Extracellular

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	Basidiomycota	3	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

78441490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15508108

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 methyl lucidenate F (MMDBc0018686)

MOL for #<Metabolite:0x00007f9acea57808>

3D MOL for #<Metabolite:0x00007f9acea57808>

3D SDF for #<Metabolite:0x00007f9acea57808>

3D-SDF for #<Metabolite:0x00007f9acea57808>

PDB for #<Metabolite:0x00007f9acea57808>

3D PDB for #<Metabolite:0x00007f9acea57808>

SMILES for #<Metabolite:0x00007f9acea57808>

INCHI for #<Metabolite:0x00007f9acea57808>

Structure for #<Metabolite:0x00007f9acea57808>

3D Structure for #<Metabolite:0x00007f9acea57808>