MiMeDB: Showing metabocard for sporulenol (MMDBc0056312)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:22:36 UTC

Update Date

2022-08-12 20:09:40 UTC

Metabolite ID

MMDBc0056312

Metabolite Identification

Common Name

sporulenol

Description

sporulenol belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Based on a literature review very few articles have been published on sporulenol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222222D          

 41 45  0  0  1  0            999 V2000
   -4.1463   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7159   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24  1  1  0  0  0  0
 24 10  2  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  1  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  2  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 15  1  1  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32  5  1  1  0  0  0
 32 20  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  6  1  1  0  0  0
 33 21  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34  7  1  1  0  0  0
 34 22  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35  8  1  1  0  0  0
 35 23  1  0  0  0  0
 35 30  1  0  0  0  0
 35 36  1  6  0  0  0
 25 37  1  6  0  0  0
 27 38  1  6  0  0  0
 28 39  1  6  0  0  0
 29 40  1  6  0  0  0
 30 41  1  6  0  0  0
M  END


  Mrv1652306172222222D          

 41 45  0  0  1  0            999 V2000
   -4.1463   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7159   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 19  9  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24  1  1  0  0  0  0
 24 10  2  0  0  0  0
 24 11  1  0  0  0  0
 25  2  1  1  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 26 14  2  0  0  0  0
 26 25  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 15  1  1  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32  5  1  1  0  0  0
 32 20  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  6  1  1  0  0  0
 33 21  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34  7  1  1  0  0  0
 34 22  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35  8  1  1  0  0  0
 35 23  1  0  0  0  0
 35 30  1  0  0  0  0
 35 36  1  6  0  0  0
 25 37  1  6  0  0  0
 27 38  1  6  0  0  0
 28 39  1  6  0  0  0
 29 40  1  6  0  0  0
 30 41  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0056312

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CC[C@@]1([H])[C@](C)(O)CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)C1=CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1

> <INCHI_KEY>
XKBZJGQFALBSTF-HVUBKZQBSA-N

> <FORMULA>
C35H58O

> <MOLECULAR_WEIGHT>
494.848

> <EXACT_MASS>
494.448766488

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
63.043607177120236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-octadecahydrochrysen-2-ol

> <JCHEM_LOGP>
9.109952472666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46323479415196

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
156.07590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-dodecahydro-1H-chrysen-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -7.740  -5.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.683  -5.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.216   3.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.346   3.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.375  -0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.350   2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.838  -1.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.150  -0.716   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.219  -5.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.723  -3.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.187  -2.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.707  -5.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.211  -3.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.326  -2.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.228  -4.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.691  -3.887   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.203  -4.178   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.524   1.228   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -0.179  -3.595   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.887   3.389   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.854  -0.103   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.683  -0.976   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   31                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   19   20                                                       
CONECT   10   13   24                                                       
CONECT   11   14   24                                                       
CONECT   12   15   25                                                       
CONECT   13   10   26                                                       
CONECT   14   11   26                                                       
CONECT   15   12   30                                                       
CONECT   16   21   27                                                       
CONECT   17   22   28                                                       
CONECT   18   23   29                                                       
CONECT   19    9   31                                                       
CONECT   20    9   32                                                       
CONECT   21   16   33                                                       
CONECT   22   17   34                                                       
CONECT   23   18   35                                                       
CONECT   24    1   10   11                                                  
CONECT   25    2   12   26   37                                             
CONECT   26   13   14   25                                                  
CONECT   27   16   31   32   38                                             
CONECT   28   17   32   33   39                                             
CONECT   29   18   33   34   40                                             
CONECT   30   15   34   35   41                                             
CONECT   31    3    4   19   27                                             
CONECT   32    5   20   27   28                                             
CONECT   33    6   21   28   29                                             
CONECT   34    7   22   29   30                                             
CONECT   35    8   23   30   36                                             
CONECT   36   35                                                            
CONECT   37   25                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

Synonyms

Value	Source
(1R,2R,4AS,4BR,6as,10as,10BR,12as)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]octadecahydrochrysen-2-ol	Kegg

Molecular Formula

C₃₅H₅₈O

Average Mass

494.848

Monoisotopic Mass

494.448766488

IUPAC Name

(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-octadecahydrochrysen-2-ol

Traditional Name

(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-dodecahydro-1H-chrysen-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CC[C@@]1([H])[C@](C)(O)CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]21C)C1=CCC(C)=CC1

InChI Identifier

InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1

InChI Key

XKBZJGQFALBSTF-HVUBKZQBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Hydroxysteroid
13-hydroxysteroid
Steroid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

sesquarterpenoid (CHEBI:67182 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	9.11	ChemAxon
pKa (Strongest Basic)	-0.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	156.08 m³·mol⁻¹	ChemAxon
Polarizability	63.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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
Bacteria	Firmicutes	1	Human feces

Exposure Sources

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

28533153

KEGG Compound ID

C20475

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71448999

PDB ID

Not Available

ChEBI ID

67182

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for sporulenol (MMDBc0056312)

MOL for #<Metabolite:0x00007fdb506d2148>

3D MOL for #<Metabolite:0x00007fdb506d2148>

3D SDF for #<Metabolite:0x00007fdb506d2148>

3D-SDF for #<Metabolite:0x00007fdb506d2148>

PDB for #<Metabolite:0x00007fdb506d2148>

3D PDB for #<Metabolite:0x00007fdb506d2148>

SMILES for #<Metabolite:0x00007fdb506d2148>

INCHI for #<Metabolite:0x00007fdb506d2148>

Structure for #<Metabolite:0x00007fdb506d2148>

3D Structure for #<Metabolite:0x00007fdb506d2148>