MiMeDB: Showing metabocard for 3Î²,4Î±-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one (MMDBc0019976)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:58:25 UTC

Update Date

2025-10-07 16:07:02 UTC

Metabolite ID

MMDBc0019976

Metabolite Identification

Common Name

3Î²,4Î±-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one

Description

3Î²,4Î±-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one is a sterol derivative belonging to the class of ergostanes. There is limited literature available on this metabolite, and further research is needed to fully understand its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111582D          

 41 44  0  0  1  0            999 V2000
    3.9529   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -3.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6673   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2107   -3.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2726   -2.8040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6936   -2.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3767   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -3.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4386   -3.0740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0796   -2.6324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5005   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -4.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -3.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   -3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -3.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -4.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -2.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -3.8586    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 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  2  0  0  0  0
 17  7  1  0  0  0  0
 18  2  1  6  0  0  0
 18  8  1  0  0  0  0
 19  3  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  1  0  0  0
 22 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  4  1  1  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  1  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 26  1  0  0  0  0
 24 30  1  1  0  0  0
 31 25  2  0  0  0  0
 27 32  1  6  0  0  0
 33  6  1  0  0  0  0
 33 16  1  0  0  0  0
 18 34  1  1  0  0  0
 35 19  1  0  0  0  0
 21 36  1  6  0  0  0
 22 37  1  6  0  0  0
 23 38  1  6  0  0  0
 24 39  1  6  0  0  0
 26 40  1  6  0  0  0
 27 41  1  1  0  0  0
M  END


  Mrv1652305152111582D          

 41 44  0  0  1  0            999 V2000
    3.9529   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -3.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6673   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -3.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2107   -3.7601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2726   -2.8040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6936   -2.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3767   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -3.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4386   -3.0740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3413   -3.1470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0796   -2.6324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5005   -2.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -4.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -3.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   -3.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -2.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -3.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -4.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2456   -2.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -2.4609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -3.8586    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 11  1  0  0  0  0
 14 12  1  0  0  0  0
 17  1  2  0  0  0  0
 17  7  1  0  0  0  0
 18  2  1  6  0  0  0
 18  8  1  0  0  0  0
 19  3  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  1  0  0  0
 22 10  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28  4  1  1  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  1  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 26  1  0  0  0  0
 24 30  1  1  0  0  0
 31 25  2  0  0  0  0
 27 32  1  6  0  0  0
 33  6  1  0  0  0  0
 33 16  1  0  0  0  0
 18 34  1  1  0  0  0
 35 19  1  0  0  0  0
 21 36  1  6  0  0  0
 22 37  1  6  0  0  0
 23 38  1  6  0  0  0
 24 39  1  6  0  0  0
 26 40  1  6  0  0  0
 27 41  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019976

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(COC)C(=C)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=CC(=O)[C@@]4([H])[C@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O4/c1-17(19(3)16-33-6)7-8-18(2)21-9-10-22-20-15-25(31)26-27(32)24(30)12-14-29(26,5)23(20)11-13-28(21,22)4/h15,18-19,21-24,26-27,30,32H,1,7-14,16H2,2-6H3/t18-,19?,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1

> <INCHI_KEY>
XCLVYKBMNARCLH-YARWUZRLSA-N

> <FORMULA>
C29H46O4

> <MOLECULAR_WEIGHT>
458.683

> <EXACT_MASS>
458.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.28824635923019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5,6-dihydroxy-14-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.854162388999999

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.153734038019923

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619062738666834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1564286823321543

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
133.39699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7R,11R,14R,15R)-5,6-dihydroxy-14-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <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       7.379  -8.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.378  -4.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.712  -4.191   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.782  -4.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.851  -3.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.713  -6.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.045  -5.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.711  -6.501   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.883  -8.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.377  -8.353   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.345  -4.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.864  -3.129   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.161  -4.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.358  -3.449   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.930  -7.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.046  -6.501   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.379  -6.501   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.378  -5.731   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.712  -5.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.900  -6.699   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.044  -6.501   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.393  -7.019   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.376  -5.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.895  -4.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.437  -7.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.912  -6.058   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.419  -5.738   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.637  -5.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.882  -4.914   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.401  -3.953   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.467  -8.667   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.449  -6.883   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.380  -5.731   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       4.711  -4.961   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      10.046  -4.961   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.336  -7.340   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.299  -8.265   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.406  -6.378   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.925  -5.418   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.388  -4.594   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.943  -7.203   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   33                                                            
CONECT    7    8   17                                                       
CONECT    8    7   18                                                       
CONECT    9   10   21                                                       
CONECT   10    9   22                                                       
CONECT   11   13   23                                                       
CONECT   12   14   24                                                       
CONECT   13   11   28                                                       
CONECT   14   12   29                                                       
CONECT   15   20   25                                                       
CONECT   16   19   33                                                       
CONECT   17    1    7   19                                                  
CONECT   18    2    8   21   34                                             
CONECT   19    3   16   17   35                                             
CONECT   20   15   22   23                                                  
CONECT   21    9   18   28   36                                             
CONECT   22   10   20   28   37                                             
CONECT   23   11   20   29   38                                             
CONECT   24   12   27   30   39                                             
CONECT   25   15   26   31                                                  
CONECT   26   25   27   29   40                                             
CONECT   27   24   26   32   41                                             
CONECT   28    4   13   21   22                                             
CONECT   29    5   14   23   26                                             
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   27                                                            
CONECT   33    6   16                                                       
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

Synonyms

Value	Source
3b,4a-Dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one	Generator
3Β,4α-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one	Generator

Molecular Formula

C₂₉H₄₆O₄

Average Mass

458.683

Monoisotopic Mass

458.339609961

IUPAC Name

(1R,2R,5S,6S,7R,11R,14R,15R)-5,6-dihydroxy-14-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

(1R,2R,5S,6S,7R,11R,14R,15R)-5,6-dihydroxy-14-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

[H]C(C)(COC)C(=C)CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=CC(=O)[C@@]4([H])[C@]([H])(O)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C29H46O4/c1-17(19(3)16-33-6)7-8-18(2)21-9-10-22-20-15-25(31)26-27(32)24(30)12-14-29(26,5)23(20)11-13-28(21,22)4/h15,18-19,21-24,26-27,30,32H,1,7-14,16H2,2-6H3/t18-,19?,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1

InChI Key

XCLVYKBMNARCLH-YARWUZRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Ecdysteroid
Dihydroxy bile acid, alcohol, or derivatives
3-hydroxy-delta-7-steroid
3-hydroxysteroid
4-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
6-oxosteroid
Delta-7-steroid
Cyclohexenone
Cyclic alcohol
Ketone
1,2-diol
Secondary alcohol
Ether
Dialkyl ether
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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	0.0037 g/L	ALOGPS
logP	4.47	ALOGPS
logP	4.85	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.4 m³·mol⁻¹	ChemAxon
Polarizability	55.29 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

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	1	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

27025514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588631

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 3Î²,4Î±-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one (MMDBc0019976)

MOL for #<Metabolite:0x00007f8d98c253a8>

3D MOL for #<Metabolite:0x00007f8d98c253a8>

3D SDF for #<Metabolite:0x00007f8d98c253a8>

3D-SDF for #<Metabolite:0x00007f8d98c253a8>

PDB for #<Metabolite:0x00007f8d98c253a8>

3D PDB for #<Metabolite:0x00007f8d98c253a8>

SMILES for #<Metabolite:0x00007f8d98c253a8>

INCHI for #<Metabolite:0x00007f8d98c253a8>

Structure for #<Metabolite:0x00007f8d98c253a8>

3D Structure for #<Metabolite:0x00007f8d98c253a8>