MiMeDB: Showing metabocard for Victorin E (MMDBc0013144)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:30:34 UTC

Update Date

2022-08-31 06:35:37 UTC

Metabolite ID

MMDBc0013144

Metabolite Identification

Common Name

Victorin E

Description

(2S,6Z)-3-{[(2S,3R)-6-amino-1,3-dihydroxy-2-{[(2S)-5,5,5-trichloro-1-hydroxy-4-methyl-2-[(1,2,2-trihydroxyethylidene)amino]pentylidene]amino}hexylidene]amino}-6-(chloromethylidene)-4,7,12-trihydroxy-11-oxo-2-(propan-2-yl)-2H,3H,6H,9H,10H,11H,12H,13H-cyclopenta[k]1-oxa-5,8-diazacyclododecane-9-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106302D          

 63 64  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8739    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    2.8013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    3.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17  5  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  2  0  0  0  0
 20 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  1  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 29 15  1  0  0  0  0
 30 28  1  0  0  0  0
 31 12  1  0  0  0  0
 32 10  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36  6  1  0  0  0  0
 14 37  1  6  0  0  0
 37 28  2  0  0  0  0
 38 15  1  4  0  0  0
 38 25  2  0  0  0  0
 39 16  1  4  0  0  0
 39 27  2  0  0  0  0
 20 40  1  6  0  0  0
 40 24  2  0  0  0  0
 41 21  1  4  0  0  0
 41 26  2  0  0  0  0
 17 42  1  6  0  0  0
 43 18  1  0  0  0  0
 44 22  2  0  0  0  0
 24 45  1  4  0  0  0
 46 25  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 28 49  1  4  0  0  0
 50 29  2  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 30  1  0  0  0  0
 54 19  1  0  0  0  0
 54 23  1  0  0  0  0
 55 10  1  0  0  0  0
 56 12  1  0  0  0  0
 14 57  1  6  0  0  0
 58 15  1  0  0  0  0
 17 59  1  6  0  0  0
 60 18  1  0  0  0  0
 20 61  1  1  0  0  0
 62 21  1  0  0  0  0
 23 63  1  1  0  0  0
M  END


  Mrv1652305152106302D          

 63 64  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    1.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8739    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    2.8013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039    3.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17  5  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  2  0  0  0  0
 20 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  1  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 29 15  1  0  0  0  0
 30 28  1  0  0  0  0
 31 12  1  0  0  0  0
 32 10  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36  6  1  0  0  0  0
 14 37  1  6  0  0  0
 37 28  2  0  0  0  0
 38 15  1  4  0  0  0
 38 25  2  0  0  0  0
 39 16  1  4  0  0  0
 39 27  2  0  0  0  0
 20 40  1  6  0  0  0
 40 24  2  0  0  0  0
 41 21  1  4  0  0  0
 41 26  2  0  0  0  0
 17 42  1  6  0  0  0
 43 18  1  0  0  0  0
 44 22  2  0  0  0  0
 24 45  1  4  0  0  0
 46 25  1  0  0  0  0
 47 26  1  0  0  0  0
 48 27  1  0  0  0  0
 28 49  1  4  0  0  0
 50 29  2  0  0  0  0
 51 29  1  0  0  0  0
 52 30  1  0  0  0  0
 53 30  1  0  0  0  0
 54 19  1  0  0  0  0
 54 23  1  0  0  0  0
 55 10  1  0  0  0  0
 56 12  1  0  0  0  0
 14 57  1  6  0  0  0
 58 15  1  0  0  0  0
 17 59  1  6  0  0  0
 60 18  1  0  0  0  0
 20 61  1  1  0  0  0
 62 21  1  0  0  0  0
 23 63  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013144

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(Cl)=C1N=C(O)C([H])(N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC([H])(C)C(Cl)(Cl)Cl)N=C(O)C(O)O)[C@]([H])(O)CCCN)[C@@]([H])(OC2=C(CC([H])(N=C1O)C(O)=O)C(=O)C([H])(O)C2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H44Cl4N6O13/c1-11(2)23-21(27(48)39-16(10-32)25(46)38-15(29(50)51)8-13-19(54-23)9-18(43)22(13)44)41-26(47)20(17(42)5-4-6-36)40-24(45)14(37-28(49)30(52)53)7-12(3)31(33,34)35/h10-12,14-15,17-18,20-21,23,30,42-43,52-53H,4-9,36H2,1-3H3,(H,37,49)(H,38,46)(H,39,48)(H,40,45)(H,41,47)(H,50,51)/b16-10-/t12?,14-,15?,17+,18?,20-,21?,23-/m0/s1

> <INCHI_KEY>
OFSPGCBDZZVUAR-HAHUSLKQSA-N

> <FORMULA>
C31H44Cl4N6O13

> <MOLECULAR_WEIGHT>
850.52

> <EXACT_MASS>
848.1720463

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.96547766718562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6E)-3-{[(2S,3R)-6-amino-1,3-dihydroxy-2-{[(2S)-5,5,5-trichloro-1-hydroxy-4-methyl-2-[(1,2,2-trihydroxyethylidene)amino]pentylidene]amino}hexylidene]amino}-6-(chloromethylidene)-4,7,12-trihydroxy-11-oxo-2-(propan-2-yl)-2H,3H,6H,9H,10H,11H,12H,13H-cyclopenta[k]1-oxa-5,8-diazacyclododecane-9-carboxylic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.4089831735448197

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.4792122472106723

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2448264786509622

> <JCHEM_PKA_STRONGEST_BASIC>
9.899403001219904

> <JCHEM_POLAR_SURFACE_AREA>
333.49

> <JCHEM_REFRACTIVITY>
195.12950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6E)-3-{[(2S,3R)-6-amino-1,3-dihydroxy-2-{[(2S)-5,5,5-trichloro-1-hydroxy-4-methyl-2-[(1,2,2-trihydroxyethylidene)amino]pentylidene]amino}hexylidene]amino}-6-(chloromethylidene)-4,7,12-trihydroxy-2-isopropyl-11-oxo-2H,3H,9H,10H,12H,13H-cyclopenta[k]1-oxa-5,8-diazacyclododecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.295   0.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.536   3.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.631   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.536   5.866   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0       5.137   5.229   0.000  0.00  0.00          Cl+0
HETATM   33 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   34 Cl   UNK     0       1.897  -4.414   0.000  0.00  0.00          Cl+0
HETATM   35 Cl   UNK     0       3.437  -1.746   0.000  0.00  0.00          Cl+0
HETATM   36  N   UNK     0      16.004  -1.540   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.091   4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.061   7.331   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0       6.668   6.930   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.335  -4.620   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.668  -2.310   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.335   9.240   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.669   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.932   5.992   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.336  -2.310   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.002   4.620   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.335   4.620   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    5    6                                                       
CONECT    5    4   17                                                       
CONECT    6    4   36                                                       
CONECT    7   12   14                                                       
CONECT    8   13   15                                                       
CONECT    9   18   19                                                       
CONECT   10   16   32   55                                                  
CONECT   11    1    2   23                                                  
CONECT   12    3    7   31   56                                             
CONECT   13    8   19   22                                                  
CONECT   14    7   24   37   57                                             
CONECT   15    8   29   38   58                                             
CONECT   16   10   25   39                                                  
CONECT   17    5   20   42   59                                             
CONECT   18    9   22   43   60                                             
CONECT   19    9   13   54                                                  
CONECT   20   17   26   40   61                                             
CONECT   21   23   27   41   62                                             
CONECT   22   13   18   44                                                  
CONECT   23   11   21   54   63                                             
CONECT   24   14   40   45                                                  
CONECT   25   16   38   46                                                  
CONECT   26   20   41   47                                                  
CONECT   27   21   39   48                                                  
CONECT   28   30   37   49                                                  
CONECT   29   15   50   51                                                  
CONECT   30   28   52   53                                                  
CONECT   31   12   33   34   35                                             
CONECT   32   10                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   31                                                            
CONECT   36    6                                                            
CONECT   37   14   28                                                       
CONECT   38   15   25                                                       
CONECT   39   16   27                                                       
CONECT   40   20   24                                                       
CONECT   41   21   26                                                       
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   30                                                            
CONECT   54   19   23                                                       
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

Synonyms

Value	Source
(2S,6Z)-3-{[(2S,3R)-6-amino-1,3-dihydroxy-2-{[(2S)-5,5,5-trichloro-1-hydroxy-4-methyl-2-[(1,2,2-trihydroxyethylidene)amino]pentylidene]amino}hexylidene]amino}-6-(chloromethylidene)-4,7,12-trihydroxy-11-oxo-2-(propan-2-yl)-2H,3H,6H,9H,10H,11H,12H,13H-cyclopenta[K]1-oxa-5,8-diazacyclododecane-9-carboxylate	Generator

Molecular Formula

C₃₁H₄₄Cl₄N₆O₁₃

Average Mass

850.52

Monoisotopic Mass

848.1720463

IUPAC Name

(2S,6E)-3-{[(2S,3R)-6-amino-1,3-dihydroxy-2-{[(2S)-5,5,5-trichloro-1-hydroxy-4-methyl-2-[(1,2,2-trihydroxyethylidene)amino]pentylidene]amino}hexylidene]amino}-6-(chloromethylidene)-4,7,12-trihydroxy-11-oxo-2-(propan-2-yl)-2H,3H,6H,9H,10H,11H,12H,13H-cyclopenta[k]1-oxa-5,8-diazacyclododecane-9-carboxylic acid

Traditional Name

(2S,6E)-3-{[(2S,3R)-6-amino-1,3-dihydroxy-2-{[(2S)-5,5,5-trichloro-1-hydroxy-4-methyl-2-[(1,2,2-trihydroxyethylidene)amino]pentylidene]amino}hexylidene]amino}-6-(chloromethylidene)-4,7,12-trihydroxy-2-isopropyl-11-oxo-2H,3H,9H,10H,12H,13H-cyclopenta[k]1-oxa-5,8-diazacyclododecane-9-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C(Cl)=C1N=C(O)C([H])(N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC([H])(C)C(Cl)(Cl)Cl)N=C(O)C(O)O)[C@]([H])(O)CCCN)[C@@]([H])(OC2=C(CC([H])(N=C1O)C(O)=O)C(=O)C([H])(O)C2)C(C)C

InChI Identifier

InChI=1S/C31H44Cl4N6O13/c1-11(2)23-21(27(48)39-16(10-32)25(46)38-15(29(50)51)8-13-19(54-23)9-18(43)22(13)44)41-26(47)20(17(42)5-4-6-36)40-24(45)14(37-28(49)30(52)53)7-12(3)31(33,34)35/h10-12,14-15,17-18,20-21,23,30,42-43,52-53H,4-9,36H2,1-3H3,(H,37,49)(H,38,46)(H,39,48)(H,40,45)(H,41,47)(H,50,51)/b16-10-/t12?,14-,15?,17+,18?,20-,21?,23-/m0/s1

InChI Key

OFSPGCBDZZVUAR-HAHUSLKQSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-1.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	333.49 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.13 m³·mol⁻¹	ChemAxon
Polarizability	79.97 Å³	ChemAxon
Number of Rings	2	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 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Victorin E (MMDBc0013144)

MOL for #<Metabolite:0x00007fdacaea5c20>

3D MOL for #<Metabolite:0x00007fdacaea5c20>

3D SDF for #<Metabolite:0x00007fdacaea5c20>

3D-SDF for #<Metabolite:0x00007fdacaea5c20>

PDB for #<Metabolite:0x00007fdacaea5c20>

3D PDB for #<Metabolite:0x00007fdacaea5c20>

SMILES for #<Metabolite:0x00007fdacaea5c20>

INCHI for #<Metabolite:0x00007fdacaea5c20>

Structure for #<Metabolite:0x00007fdacaea5c20>

3D Structure for #<Metabolite:0x00007fdacaea5c20>