Mrv0541 05301214522D          

 58 57  0  0  0  0            999 V2000
   -8.9998    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5709    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5709    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2909   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2854    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2854    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -0.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5709    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    2.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    3.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564    2.7717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.5283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185   -1.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564    0.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0054   -1.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -0.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5709    4.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4330   -3.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -0.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    1.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    3.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462   -3.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564    1.9467    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.9408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7185   -0.9408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4317   -1.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3625    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -8.9998    3.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -0.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -2.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  2  0  0  0  0
 24  2  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  2  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  2  0  0  0  0
 26  4  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 26  2  0  0  0  0
 36 29  1  4  0  0  0
 37 27  1  0  0  0  0
 37 34  2  0  0  0  0
 38 28  1  0  0  0  0
 38 33  2  0  0  0  0
 39 14  1  0  0  0  0
 39 30  1  0  0  0  0
 40 15  1  0  0  0  0
 40 32  1  0  0  0  0
 41 16  1  0  0  0  0
 41 31  1  0  0  0  0
 42 17  1  0  0  0  0
 43 18  1  0  0  0  0
 44 26  1  0  0  0  0
 45 30  2  0  0  0  0
 46 31  2  0  0  0  0
 47 32  2  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 35  2  0  0  0  0
 51 39  1  0  0  0  0
 52 40  1  0  0  0  0
 53 41  1  0  0  0  0
 54 19  1  0  0  0  0
 54 35  1  0  0  0  0
 56 20  1  0  0  0  0
 57 21  1  0  0  0  0
 58 22  1  0  0  0  0
M  CHG  4  51  -1  52  -1  53  -1  55   3
M  END
> <DATABASE_ID>
M2MDB001325

> <DATABASE_NAME>
M2MDB

> <SMILES>
[Fe+3].[H]\C(=C(\C)CCO)C(=O)N([O-])CCCC(N=C(C)O)C(=O)OCC\C(C)=C(\[H])C(=O)N([O-])CCCC1N=C(O)C(CCCN([O-])C(=O)C(\[H])=C(\C)CCO)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20-,24-21+,25-22-;

> <INCHI_KEY>
FQIVLXIUJLOKPL-QYOPVWIVSA-N

> <FORMULA>
C35H53FeN6O13

> <MOLECULAR_WEIGHT>
821.673

> <EXACT_MASS>
821.302002945

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
78.37397577723011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion N-(1-{[(3Z)-4-{[3-(3,6-dihydroxy-5-{3-[(2Z)-5-hydroxy-3-methyl-N-oxidopent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](oxido)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-[(2E)-5-hydroxy-3-methyl-N-oxidopent-2-enamido]-1-oxopentan-2-yl)ethanimidic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
-0.32025473783469766

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.037469237103977

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.290677873070283

> <JCHEM_PKA_STRONGEST_BASIC>
3.6006025330491873

> <JCHEM_POLAR_SURFACE_AREA>
294.64

> <JCHEM_REFRACTIVITY>
194.40120000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion N-(1-{[(3Z)-4-{[3-(3,6-dihydroxy-5-{3-[(2Z)-5-hydroxy-3-methyl-N-oxidopent-2-enamido]propyl}-2,5-dihydropyrazin-2-yl)propyl](oxido)carbamoyl}-3-methylbut-3-en-1-yl]oxy}-5-[(2E)-5-hydroxy-3-methyl-N-oxidopent-2-enamido]-1-oxopentan-2-yl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20516

> <GENERIC_NAME>
Ferric coprogen

$$$$