MiMeDB: Showing metabocard for Ustilagic acid C (MMDBc0001194)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 19:31:38 UTC

Update Date

2022-08-31 06:17:44 UTC

Metabolite ID

MMDBc0001194

Metabolite Identification

Common Name

Ustilagic acid C

Description

Ustilagic acid C, also known as ustilagate C, belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on Ustilagic acid C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142121312D          

 42 42  0  0  1  0            999 V2000
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  6  0  0  0
 22 30  1  6  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 14  1  0  0  0  0
 24 34  1  1  0  0  0
 35 19  1  0  0  0  0
 35 24  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 21 40  1  6  0  0  0
 22 41  1  1  0  0  0
 24 42  1  6  0  0  0
M  END


  Mrv1652305142121312D          

 42 42  0  0  1  0            999 V2000
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16  1  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  1  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  6  0  0  0
 22 30  1  6  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 14  1  0  0  0  0
 24 34  1  1  0  0  0
 35 19  1  0  0  0  0
 35 24  1  0  0  0  0
 36 17  1  0  0  0  0
 37 18  1  0  0  0  0
 19 38  1  6  0  0  0
 20 39  1  1  0  0  0
 21 40  1  6  0  0  0
 22 41  1  1  0  0  0
 24 42  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001194

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(CCCCCCCCCCCCC([H])(O)C(O)=O)CO[C@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O11/c1-16(25)33-15-19-20(28)21(29)22(30)24(35-19)34-14-17(26)12-10-8-6-4-2-3-5-7-9-11-13-18(27)23(31)32/h17-22,24,26-30H,2-15H2,1H3,(H,31,32)/t17?,18?,19-,20-,21+,22-,24-/m1/s1

> <INCHI_KEY>
YGXTZJOFTJKTTP-ZCCFEISWSA-N

> <FORMULA>
C24H44O11

> <MOLECULAR_WEIGHT>
508.605

> <EXACT_MASS>
508.288362237

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.29673653214991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2,15-dihydroxyhexadecanoic acid

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.5442243979999977

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.206382436801753

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557636804689

> <JCHEM_PKA_STRONGEST_BASIC>
-3.03406106409786

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
123.43079999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2,15-dihydroxyhexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670  14.630   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  23.870   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002  20.020   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.338  19.250   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.338  22.330   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.670  23.870   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.669  21.560   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  23.870   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.004  16.940   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003  22.330   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       9.336  20.790   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      -8.002  23.100   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      16.004  18.480   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      17.338  20.790   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      14.670  20.790   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      16.004  23.100   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      13.337  23.100   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   17                                                       
CONECT   13   11   18                                                       
CONECT   14   17   34                                                       
CONECT   15   19   33                                                       
CONECT   16    1   25   33                                                  
CONECT   17   12   14   26   36                                             
CONECT   18   13   23   27   37                                             
CONECT   19   15   20   35   38                                             
CONECT   20   19   21   28   39                                             
CONECT   21   20   22   29   40                                             
CONECT   22   21   24   30   41                                             
CONECT   23   18   31   32                                                  
CONECT   24   22   34   35   42                                             
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   23                                                            
CONECT   33   15   16                                                       
CONECT   34   14   24                                                       
CONECT   35   19   24                                                       
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

Synonyms

Value	Source
Ustilagate C	Generator

Molecular Formula

C₂₄H₄₄O₁₁

Average Mass

508.605

Monoisotopic Mass

508.288362237

IUPAC Name

16-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2,15-dihydroxyhexadecanoic acid

Traditional Name

16-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2,15-dihydroxyhexadecanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(CCCCCCCCCCCCC([H])(O)C(O)=O)CO[C@]1([H])O[C@]([H])(COC(C)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C24H44O11/c1-16(25)33-15-19-20(28)21(29)22(30)24(35-19)34-14-17(26)12-10-8-6-4-2-3-5-7-9-11-13-18(27)23(31)32/h17-22,24,26-30H,2-15H2,1H3,(H,31,32)/t17?,18?,19-,20-,21+,22-,24-/m1/s1

InChI Key

YGXTZJOFTJKTTP-ZCCFEISWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Long-chain fatty acid
O-glycosyl compound
Glycosyl compound
Sugar acid
Hydroxy fatty acid
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	2.37	ALOGPS
logP	1.54	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	123.43 m³·mol⁻¹	ChemAxon
Polarizability	56.3 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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_4_12) - 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
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

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	1	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

29355818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71764694

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 Ustilagic acid C (MMDBc0001194)

MOL for #<Metabolite:0x00007f5608233498>

3D MOL for #<Metabolite:0x00007f5608233498>

3D SDF for #<Metabolite:0x00007f5608233498>

3D-SDF for #<Metabolite:0x00007f5608233498>

PDB for #<Metabolite:0x00007f5608233498>

3D PDB for #<Metabolite:0x00007f5608233498>

SMILES for #<Metabolite:0x00007f5608233498>

INCHI for #<Metabolite:0x00007f5608233498>

Structure for #<Metabolite:0x00007f5608233498>

3D Structure for #<Metabolite:0x00007f5608233498>