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>
MMDBc0030162
> <DATABASE_NAME>
MIME
> <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
$$$$