MiMeDB: Showing metabocard for Fumagiringillin (MMDBc0001859)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:22:57 UTC

Update Date

2022-08-31 06:18:42 UTC

Metabolite ID

MMDBc0001859

Metabolite Identification

Common Name

Fumagiringillin

Description

Fumagiringillin belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Based on a literature review very few articles have been published on Fumagiringillin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122222D          

 46 47  0  0  1  0            999 V2000
   -1.7925   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0654   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  6  0  0  0
 25 20  1  1  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 24  1  0  0  0  0
 20 27  1  1  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
 26 31  1  6  0  0  0
 32  4  1  0  0  0  0
 23 32  1  1  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 19 34  1  1  0  0  0
 34 22  1  0  0  0  0
 35  5  1  0  0  0  0
 36  6  1  0  0  0  0
 37  7  1  0  0  0  0
 38  8  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 19 43  1  6  0  0  0
 20 44  1  1  0  0  0
 23 45  1  6  0  0  0
 24 46  1  1  0  0  0
M  END


  Mrv1652305142122222D          

 46 47  0  0  1  0            999 V2000
   -1.7925   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0654   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2802   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0654   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  6  0  0  0
 25 20  1  1  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 24  1  0  0  0  0
 20 27  1  1  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
 30 22  2  0  0  0  0
 26 31  1  6  0  0  0
 32  4  1  0  0  0  0
 23 32  1  1  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 19 34  1  1  0  0  0
 34 22  1  0  0  0  0
 35  5  1  0  0  0  0
 36  6  1  0  0  0  0
 37  7  1  0  0  0  0
 38  8  1  0  0  0  0
 39  9  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 19 43  1  6  0  0  0
 20 44  1  1  0  0  0
 23 45  1  6  0  0  0
 24 46  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001859

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@]1([H])CC[C@]2(O)CO[C@](C)([C@]([H])(O)CC=C(C)C)[C@@]2([H])[C@]1([H])OC)=C(\[H])/C(/[H])=C(\[H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-18(2)13-14-20(27)25(3)24-23(32-4)19(15-16-26(24,31)17-33-25)34-22(30)12-10-8-6-5-7-9-11-21(28)29/h5-13,19-20,23-24,27,31H,14-17H2,1-4H3,(H,28,29)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25-,26+/m1/s1

> <INCHI_KEY>
CTJMHUNIVHCSLW-CVKHXQCASA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.7597730280354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-10-{[(3S,3aS,4S,5R,7aR)-7a-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-4-methoxy-3-methyl-octahydro-2-benzofuran-5-yl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.886951432

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.43631074411504

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884221256197829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.270372627161086

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
131.88490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-10-{[(3S,3aS,4S,5R,7aR)-7a-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-4-methoxy-3-methyl-hexahydro-2-benzofuran-5-yl]oxy}-10-oxodeca-2,4,6,8-tetraenoic 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      -3.346  -1.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.012   1.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.949  -1.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.789  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.455  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.789  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.123 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.123 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.679  -1.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.012  -0.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.989  -1.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.456 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.989  -2.786   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.790 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      15.456 -13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.626   3.072   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      14.123  -6.930   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      10.122  -7.700   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.455 -10.010   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      12.789  -4.620   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      15.456  -9.240   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.788  -5.390   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      12.789 -12.320   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      11.455  -2.310   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.454  -1.540   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.989   0.294   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.787  -1.540   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.121   0.770   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   25                                                            
CONECT    4   32                                                            
CONECT    5    6    7   35                                                  
CONECT    6    5    8   36                                                  
CONECT    7    5    9   37                                                  
CONECT    8    6   10   38                                                  
CONECT    9    7   11   39                                                  
CONECT   10    8   12   40                                                  
CONECT   11    9   21   41                                                  
CONECT   12   10   22   42                                                  
CONECT   13   14   18                                                       
CONECT   14   13   20                                                       
CONECT   15   16   19                                                       
CONECT   16   15   26                                                       
CONECT   17   26   33                                                       
CONECT   18    1    2   13                                                  
CONECT   19   15   23   34   43                                             
CONECT   20   14   25   27   44                                             
CONECT   21   11   28   29                                                  
CONECT   22   12   30   34                                                  
CONECT   23   19   24   32   45                                             
CONECT   24   23   25   26   46                                             
CONECT   25    3   20   24   33                                             
CONECT   26   16   17   24   31                                             
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
CONECT   30   22                                                            
CONECT   31   26                                                            
CONECT   32    4   23                                                       
CONECT   33   17   25                                                       
CONECT   34   19   22                                                       
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₃₆O₈

Average Mass

476.566

Monoisotopic Mass

476.241018119

IUPAC Name

(2E,4E,6E,8E)-10-{[(3S,3aS,4S,5R,7aR)-7a-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-4-methoxy-3-methyl-octahydro-2-benzofuran-5-yl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

Traditional Name

(2E,4E,6E,8E)-10-{[(3S,3aS,4S,5R,7aR)-7a-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-4-methoxy-3-methyl-hexahydro-2-benzofuran-5-yl]oxy}-10-oxodeca-2,4,6,8-tetraenoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@]1([H])CC[C@]2(O)CO[C@](C)([C@]([H])(O)CC=C(C)C)[C@@]2([H])[C@]1([H])OC)=C(\[H])/C(/[H])=C(\[H])C(O)=O

InChI Identifier

InChI=1S/C26H36O8/c1-18(2)13-14-20(27)25(3)24-23(32-4)19(15-16-26(24,31)17-33-25)34-22(30)12-10-8-6-5-7-9-11-21(28)29/h5-13,19-20,23-24,27,31H,14-17H2,1-4H3,(H,28,29)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25-,26+/m1/s1

InChI Key

CTJMHUNIVHCSLW-CVKHXQCASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Medium-chain fatty acid
Branched fatty acid
Fatty acid ester
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Unsaturated fatty acid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	3.05	ALOGPS
logP	2.89	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.88	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	131.88 m³·mol⁻¹	ChemAxon
Polarizability	52.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	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	Ascomycota	1	Human feces	Metabolic reconstruction

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

9663197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11488385

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 Fumagiringillin (MMDBc0001859)

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3D Structure for #<Metabolite:0x00007fdb359c91a0>