Mrv0541 07101213122D
49 51 0 0 1 0 999 V2000
12.3238 -11.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3238 -10.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0421 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6124 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0386 -10.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6091 -10.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0421 -13.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7570 -11.8093 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.6124 -13.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0386 -9.7473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3272 -13.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7570 -13.4621 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
13.7535 -9.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3238 -9.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7535 -8.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4718 -9.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3238 -8.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4718 -8.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6091 -8.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4718 -7.2731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6091 -7.2731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8984 -8.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1866 -6.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7535 -6.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8984 -6.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3238 -6.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9015 -7.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0386 -7.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7535 -6.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1801 -7.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6163 -6.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9015 -8.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4652 -6.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1801 -8.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3235 -7.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6128 -6.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7539 -7.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4686 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0384 -6.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3235 -8.0979 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.3235 -5.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0390 -6.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7572 -8.1012 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.7539 -5.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0384 -6.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7532 -7.2697 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.0390 -6.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3208 -7.2766 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.9158 -11.3047 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
10 5 1 1 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 1 0 0 0
20 24 1 0 0 0 0
21 25 1 1 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
27 31 1 0 0 0 0
27 32 2 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 35 2 0 0 0 0
31 36 1 0 0 0 0
33 37 1 0 0 0 0
33 38 2 0 0 0 0
35 39 1 0 0 0 0
35 40 1 0 0 0 0
36 41 2 0 0 0 0
37 42 2 0 0 0 0
37 43 1 0 0 0 0
38 44 1 0 0 0 0
39 45 2 0 0 0 0
39 46 1 0 0 0 0
42 47 1 0 0 0 0
42 48 1 0 0 0 0
9 11 2 0 0 0 0
26 28 1 0 0 0 0
41 45 1 0 0 0 0
44 47 2 0 0 0 0
M CHG 7 8 -1 12 -1 40 -1 43 -1 46 -1 48 -1 49 3
M END
> <DATABASE_ID>
MMDBc0054713
> <DATABASE_NAME>
MIME
> <SMILES>
[Fe+3].[O-]C1=CC=CC(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)C2=CC=CC([O-])=C2[O-])NC(=O)C2=CC=CC([O-])=C2[O-])=C1[O-]
> <INCHI_IDENTIFIER>
InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-6/t16-,17-,18-;/m0./s1
> <INCHI_KEY>
NGILTSZTOFYVBF-UVJOBNTFSA-H
> <FORMULA>
C30H21FeN3O15
> <MOLECULAR_WEIGHT>
719.344
> <EXACT_MASS>
719.03220915
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
60.1335366578373
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
iron(3+) ion 3-{[(3S,7S,11S)-7,11-bis(2,3-dioxidobenzamido)-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]carbamoyl}benzene-1,2-bis(olate)
> <ALOGPS_LOGP>
1.82
> <JCHEM_LOGP>
2.2642207240000003
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.299561351870874
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.822545158892101
> <JCHEM_PKA_STRONGEST_BASIC>
-6.328992171650428
> <JCHEM_POLAR_SURFACE_AREA>
304.56
> <JCHEM_REFRACTIVITY>
221.1764999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.95e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion enterobactin(6-)
> <JCHEM_VEBER_RULE>
0
$$$$