MiMeDB: Showing metabocard for Lucidenic acid B (MMDBc0007649)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:45:09 UTC

Update Date

2022-12-15 22:51:43 UTC

Metabolite ID

MMDBc0007649

Metabolite Identification

Common Name

Lucidenic acid B

Description

4-[(2S,7R,9S,11R,14R,15R)-9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid 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 4-[(2S,7R,9S,11R,14R,15R)-9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102452D          

 39 42  0  0  1  0            999 V2000
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    3.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  6  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  6  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  6  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  1  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 15 28  1  6  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 19  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  1  0  0  0  0
 35 13  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
 16 38  1  1  0  0  0
 39 23  1  0  0  0  0
M  END


  Mrv1652305152102452D          

 39 42  0  0  1  0            999 V2000
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    5.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    3.3797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  6  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  6  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  6  0  0  0
 26 14  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  1  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 15 28  1  6  0  0  0
 29 17  2  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 19  1  0  0  0  0
 33 22  2  0  0  0  0
 34 23  1  0  0  0  0
 35 13  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
 16 38  1  1  0  0  0
 39 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007649

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CCC(O)=O)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C([H])(O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@]3([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-16,23,28,34H,7-12H2,1-6H3,(H,31,32)/t13?,14-,15+,16+,23?,25+,26+,27+/m1/s1

> <INCHI_KEY>
GYRDSOABOBCYST-UFJVKBAQSA-N

> <FORMULA>
C27H38O7

> <MOLECULAR_WEIGHT>
474.594

> <EXACT_MASS>
474.261753564

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.5804822095826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S,7R,9S,11R,14R,15R)-9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.8988452663333337

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.894105574274523

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.134022455638327

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0126787209727235

> <JCHEM_POLAR_SURFACE_AREA>
128.97

> <JCHEM_REFRACTIVITY>
125.0272999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,7R,9S,11R,14R,15R)-9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoic 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      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.397   9.162   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.342  10.377   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.129   9.372   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.374   6.011   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -2.557   6.309   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.180   3.587   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.958  -0.689   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.427   1.937   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.858   6.282   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8   13                                                       
CONECT    8    7   19                                                       
CONECT    9   10   17                                                       
CONECT   10    9   25                                                       
CONECT   11   14   18                                                       
CONECT   12   15   16                                                       
CONECT   13    1    7   14   35                                             
CONECT   14   11   13   26   36                                             
CONECT   15   12   20   28   37                                             
CONECT   16   12   24   25   38                                             
CONECT   17    9   24   29                                                  
CONECT   18   11   27   30                                                  
CONECT   19    8   31   32                                                  
CONECT   20   15   21   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   26   34   39                                             
CONECT   24    2    3   16   17                                             
CONECT   25    4   10   16   21                                             
CONECT   26    5   14   23   27                                             
CONECT   27    6   18   20   26                                             
CONECT   28   15                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   19                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

Synonyms

Value	Source
4-[(2S,7R,9S,11R,14R,15R)-9,16-Dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoate	Generator

Molecular Formula

C₂₇H₃₈O₇

Average Mass

474.594

Monoisotopic Mass

474.261753564

IUPAC Name

4-[(2S,7R,9S,11R,14R,15R)-9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoic acid

Traditional Name

4-[(2S,7R,9S,11R,14R,15R)-9,16-dihydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CCC(O)=O)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C([H])(O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@]3([H])O

InChI Identifier

InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-16,23,28,34H,7-12H2,1-6H3,(H,31,32)/t13?,14-,15+,16+,23?,25+,26+,27+/m1/s1

InChI Key

GYRDSOABOBCYST-UFJVKBAQSA-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
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Hydroxysteroid
12-hydroxysteroid
3-oxosteroid
Steroid
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.077 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.03 m³·mol⁻¹	ChemAxon
Polarizability	51.58 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

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

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	Basidiomycota	3	Human feces	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

57579952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585087

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 Lucidenic acid B (MMDBc0007649)

MOL for #<Metabolite:0x00007fecabc80f60>

3D MOL for #<Metabolite:0x00007fecabc80f60>

3D SDF for #<Metabolite:0x00007fecabc80f60>

3D-SDF for #<Metabolite:0x00007fecabc80f60>

PDB for #<Metabolite:0x00007fecabc80f60>

3D PDB for #<Metabolite:0x00007fecabc80f60>

SMILES for #<Metabolite:0x00007fecabc80f60>

INCHI for #<Metabolite:0x00007fecabc80f60>

Structure for #<Metabolite:0x00007fecabc80f60>

3D Structure for #<Metabolite:0x00007fecabc80f60>