Showing metabocard for Colistimethate (HMDB0015243)
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| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-06 15:16:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:51:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0015243 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Colistimethate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Colistimethate belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Colistimethate is a drug. Based on a literature review very few articles have been published on Colistimethate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0015243 (Colistimethate)
Mrv1652305171805172D
107107 0 0 0 0 999 V2000
-8.7641 -7.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6028 -6.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4046 -7.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0015243 (Colistimethate)HMDB0249890
RDKit 3D
Colistimethate A
217217 0 0 0 0 0 0 0 0999 V2000
17.2037 4.5190 -4.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9268 3.1039 -4.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4234 2.9495 -3.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7342 3.2470 -5.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2165 1.5160 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8092 1.1240 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1885 1.8802 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7714 1.3368 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4053 1.9295 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6643 0.6340 3.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0015243 (Colistimethate)
Mrv1652305171805172D
107107 0 0 0 0 999 V2000
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87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 2 0 0 0 0
89 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
47100 1 0 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
98 41 1 0 0 0 0
103 17 1 0 0 0 0
104 35 1 0 0 0 0
105 56 1 0 0 0 0
106 67 1 0 0 0 0
107 94 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0015243
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)CCCCC(=O)NC(CCNCS(O)(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(O)(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS(O)(=O)=O)NC(=O)C(CCNCS(O)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(O)(=O)=O)NC1=O)C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)
> <INCHI_KEY>
BSSIRFLGSWHWDE-UHFFFAOYSA-N
> <FORMULA>
C58H110N16O28S5
> <MOLECULAR_WEIGHT>
1639.909
> <EXACT_MASS>
1638.627900466
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
217
> <JCHEM_AVERAGE_POLARIZABILITY>
164.59456129239265
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(sulfomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(sulfomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methanesulfonic acid
> <ALOGPS_LOGP>
-2.24
> <JCHEM_LOGP>
-16.565025548261513
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
-3.846980032203965
> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.3242150319284365
> <JCHEM_PKA_STRONGEST_BASIC>
6.463904565381295
> <JCHEM_POLAR_SURFACE_AREA>
692.56
> <JCHEM_REFRACTIVITY>
375.79410000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(sulfomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(sulfomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0015243 (Colistimethate)HMDB0249890
RDKit 3D
Colistimethate A
217217 0 0 0 0 0 0 0 0999 V2000
17.2037 4.5190 -4.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9268 3.1039 -4.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4234 2.9495 -3.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7342 3.2470 -5.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2165 1.5160 -3.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8092 1.1240 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1885 1.8802 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7714 1.3368 -1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1559 2.0122 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6267 3.1060 -0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0690 1.4358 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4053 1.9295 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1410 1.8970 2.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6643 0.6340 3.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6767 0.0174 2.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1495 -1.1942 2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0023 1.0573 2.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1061 0.4732 1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8936 0.4468 4.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7381 1.2539 5.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
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54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 2 0
58 61 1 0
53 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 2 0
70 73 1 0
65 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
77 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 1 0
85 90 1 0
90 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 2 0
98100 2 0
98101 1 0
93102 1 0
102103 1 0
103104 2 0
24105 1 0
105106 1 0
105107 1 0
103 40 1 0
1108 1 0
1109 1 0
1110 1 0
2111 1 0
2112 1 0
3113 1 0
4114 1 0
4115 1 0
4116 1 0
5117 1 0
5118 1 0
6119 1 0
6120 1 0
7121 1 0
7122 1 0
8123 1 0
8124 1 0
11125 1 0
12126 1 0
13127 1 0
13128 1 0
14129 1 0
14130 1 0
15131 1 0
16132 1 0
16133 1 0
20134 1 0
23135 1 0
24136 1 0
27137 1 0
28138 1 0
29139 1 0
29140 1 0
30141 1 0
30142 1 0
31143 1 0
32144 1 0
32145 1 0
36146 1 0
39147 1 0
40148 1 0
41149 1 0
41150 1 0
42151 1 0
42152 1 0
43153 1 0
46154 1 0
47155 1 0
48156 1 0
48157 1 0
48158 1 0
49159 1 0
50160 1 0
53161 1 0
54162 1 0
54163 1 0
55164 1 0
55165 1 0
56166 1 0
57167 1 0
57168 1 0
61169 1 0
62170 1 0
65171 1 0
66172 1 0
66173 1 0
67174 1 0
67175 1 0
68176 1 0
69177 1 0
69178 1 0
73179 1 0
74180 1 0
77181 1 0
78182 1 0
78183 1 0
79184 1 0
80185 1 0
80186 1 0
80187 1 0
81188 1 0
81189 1 0
81190 1 0
82191 1 0
85192 1 0
86193 1 0
86194 1 0
87195 1 0
88196 1 0
88197 1 0
88198 1 0
89199 1 0
89200 1 0
89201 1 0
90202 1 0
93203 1 0
94204 1 0
94205 1 0
95206 1 0
95207 1 0
96208 1 0
97209 1 0
97210 1 0
101211 1 0
102212 1 0
105213 1 0
106214 1 0
106215 1 0
106216 1 0
107217 1 0
M END
PDB for HMDB0015243 (Colistimethate)HEADER PROTEIN 17-MAY-18 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-MAY-18 0 HETATM 1 C UNK 0 -16.360 -14.211 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.250 -13.143 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -13.770 -13.570 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -13.401 -15.065 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -12.661 -12.502 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.181 -12.929 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.071 -11.861 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.592 -12.289 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.222 -13.784 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -9.332 -14.851 0.000 0.00 0.00 O+0 HETATM 11 N UNK 0 -6.742 -14.211 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 -5.633 -13.143 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.003 -11.648 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.893 -10.580 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -3.413 -11.007 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 -2.304 -9.939 0.000 0.00 0.00 C+0 HETATM 17 S UNK 0 -2.674 -8.445 0.000 0.00 0.00 S+0 HETATM 18 O UNK 0 -1.179 -8.075 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 -4.168 -8.814 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.153 -13.570 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.783 -15.065 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 -3.043 -12.502 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 -1.564 -12.929 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.194 -14.424 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.304 -15.492 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 0.286 -14.851 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.454 -11.861 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.824 -10.367 0.000 0.00 0.00 O+0 HETATM 29 N UNK 0 1.025 -12.289 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 2.135 -11.221 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.765 -9.726 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.875 -8.658 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 4.354 -9.085 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 5.464 -8.017 0.000 0.00 0.00 C+0 HETATM 35 S UNK 0 6.944 -8.445 0.000 0.00 0.00 S+0 HETATM 36 O UNK 0 6.517 -9.924 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 7.371 -6.965 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 3.615 -11.648 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 4.724 -10.580 0.000 0.00 0.00 O+0 HETATM 40 N UNK 0 3.985 -13.143 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 5.464 -13.570 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.366 -12.033 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.797 -11.465 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 7.780 -12.651 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 9.435 -12.967 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 10.417 -11.781 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 10.003 -14.399 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 11.527 -14.622 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 12.095 -16.054 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 11.140 -17.261 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 13.619 -16.277 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 14.575 -15.069 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 16.098 -15.293 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 17.054 -14.085 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 18.577 -14.309 0.000 0.00 0.00 C+0 HETATM 56 S UNK 0 19.146 -15.740 0.000 0.00 0.00 S+0 HETATM 57 O UNK 0 17.714 -16.308 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 20.577 -15.172 0.000 0.00 0.00 O+0 HETATM 59 N UNK 0 14.187 -17.708 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 15.711 -17.932 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 16.666 -16.724 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 16.279 -19.363 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 17.803 -19.587 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 18.371 -21.018 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 19.895 -21.242 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 20.463 -22.673 0.000 0.00 0.00 C+0 HETATM 67 S UNK 0 21.987 -22.897 0.000 0.00 0.00 S+0 HETATM 68 O UNK 0 23.511 -23.120 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 21.763 -24.420 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 15.324 -20.571 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 13.800 -20.348 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 13.232 -18.916 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 12.845 -21.555 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 13.413 -22.987 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 12.458 -24.194 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 13.026 -25.626 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 10.934 -23.971 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 11.321 -21.332 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 10.753 -19.900 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 11.708 -18.693 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 9.229 -19.677 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 8.274 -20.885 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 8.842 -22.316 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 10.366 -22.540 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 7.886 -23.524 0.000 0.00 0.00 C+0 HETATM 86 N UNK 0 8.661 -18.246 0.000 0.00 0.00 N+0 HETATM 87 C UNK 0 7.137 -18.022 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 6.182 -19.230 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 6.569 -16.591 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 5.613 -17.798 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 4.090 -17.575 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 3.134 -18.783 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 1.611 -18.559 0.000 0.00 0.00 C+0 HETATM 94 S UNK 0 1.042 -17.128 0.000 0.00 0.00 S+0 HETATM 95 O UNK 0 2.474 -16.560 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -0.389 -17.696 0.000 0.00 0.00 O+0 HETATM 97 N UNK 0 5.045 -16.367 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 4.477 -14.936 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 2.949 -14.745 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 10.959 -13.191 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 11.341 -11.699 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 12.483 -13.414 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -3.043 -6.950 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 8.423 -8.872 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 19.714 -17.171 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 22.210 -21.373 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 0.474 -15.696 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 20 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 103 CONECT 18 17 CONECT 19 17 CONECT 20 12 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 38 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 37 104 CONECT 36 35 CONECT 37 35 CONECT 38 30 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 98 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 100 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 59 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 58 105 CONECT 57 56 CONECT 58 56 CONECT 59 51 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 70 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 69 106 CONECT 68 67 CONECT 69 67 CONECT 70 62 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 78 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 73 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 86 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 81 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 97 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 96 107 CONECT 95 94 CONECT 96 94 CONECT 97 89 98 CONECT 98 97 99 41 CONECT 99 98 CONECT 100 47 101 102 CONECT 101 100 CONECT 102 100 CONECT 103 17 CONECT 104 35 CONECT 105 56 CONECT 106 67 CONECT 107 94 MASTER 0 0 0 0 0 0 0 0 107 0 214 0 END 3D PDB for HMDB0015243 (Colistimethate)COMPND HMDB0249890 HETATM 1 C1 UNL 1 17.204 4.519 -4.503 1.00 0.00 C HETATM 2 C2 UNL 1 16.927 3.104 -4.061 1.00 0.00 C HETATM 3 C3 UNL 1 15.423 2.949 -3.839 1.00 0.00 C HETATM 4 C4 UNL 1 14.734 3.247 -5.157 1.00 0.00 C HETATM 5 C5 UNL 1 15.216 1.516 -3.434 1.00 0.00 C HETATM 6 C6 UNL 1 13.809 1.124 -3.150 1.00 0.00 C HETATM 7 C7 UNL 1 13.189 1.880 -2.009 1.00 0.00 C HETATM 8 C8 UNL 1 11.771 1.337 -1.784 1.00 0.00 C HETATM 9 C9 UNL 1 11.156 2.012 -0.622 1.00 0.00 C HETATM 10 O1 UNL 1 11.627 3.106 -0.234 1.00 0.00 O HETATM 11 N1 UNL 1 10.069 1.436 0.057 1.00 0.00 N HETATM 12 C10 UNL 1 9.405 1.930 1.196 1.00 0.00 C HETATM 13 C11 UNL 1 10.141 1.897 2.487 1.00 0.00 C HETATM 14 C12 UNL 1 10.664 0.634 3.011 1.00 0.00 C HETATM 15 N2 UNL 1 11.677 0.017 2.166 1.00 0.00 N HETATM 16 C13 UNL 1 12.149 -1.194 2.827 1.00 0.00 C HETATM 17 S1 UNL 1 13.424 -1.965 1.877 1.00 0.00 S HETATM 18 O2 UNL 1 12.879 -2.327 0.512 1.00 0.00 O HETATM 19 O3 UNL 1 14.569 -1.013 1.616 1.00 0.00 O HETATM 20 O4 UNL 1 13.995 -3.356 2.586 1.00 0.00 O HETATM 21 C14 UNL 1 7.931 1.759 1.296 1.00 0.00 C HETATM 22 O5 UNL 1 7.261 2.083 0.291 1.00 0.00 O HETATM 23 N3 UNL 1 7.344 1.263 2.463 1.00 0.00 N HETATM 24 C15 UNL 1 6.002 1.057 2.823 1.00 0.00 C HETATM 25 C16 UNL 1 5.106 0.473 1.778 1.00 0.00 C HETATM 26 O6 UNL 1 5.574 0.286 0.635 1.00 0.00 O HETATM 27 N4 UNL 1 3.770 0.149 2.059 1.00 0.00 N HETATM 28 C17 UNL 1 2.759 -0.357 1.154 1.00 0.00 C HETATM 29 C18 UNL 1 3.267 -1.664 0.567 1.00 0.00 C HETATM 30 C19 UNL 1 2.286 -2.264 -0.391 1.00 0.00 C HETATM 31 N5 UNL 1 2.804 -3.416 -1.029 1.00 0.00 N HETATM 32 C20 UNL 1 3.028 -4.598 -0.303 1.00 0.00 C HETATM 33 S2 UNL 1 3.623 -5.909 -1.382 1.00 0.00 S HETATM 34 O7 UNL 1 4.944 -5.496 -1.992 1.00 0.00 O HETATM 35 O8 UNL 1 2.629 -6.172 -2.467 1.00 0.00 O HETATM 36 O9 UNL 1 3.881 -7.317 -0.533 1.00 0.00 O HETATM 37 C21 UNL 1 1.459 -0.391 1.781 1.00 0.00 C HETATM 38 O10 UNL 1 1.513 -0.200 3.091 1.00 0.00 O HETATM 39 N6 UNL 1 0.151 -0.572 1.323 1.00 0.00 N HETATM 40 C22 UNL 1 -0.929 -0.537 2.270 1.00 0.00 C HETATM 41 C23 UNL 1 -1.455 0.914 2.283 1.00 0.00 C HETATM 42 C24 UNL 1 -2.459 1.169 1.219 1.00 0.00 C HETATM 43 N7 UNL 1 -2.635 2.599 1.089 1.00 0.00 N HETATM 44 C25 UNL 1 -2.470 3.329 -0.109 1.00 0.00 C HETATM 45 O11 UNL 1 -1.768 4.397 -0.019 1.00 0.00 O HETATM 46 C26 UNL 1 -3.078 2.870 -1.362 1.00 0.00 C HETATM 47 C27 UNL 1 -2.625 3.674 -2.560 1.00 0.00 C HETATM 48 C28 UNL 1 -3.169 5.081 -2.556 1.00 0.00 C HETATM 49 O12 UNL 1 -3.006 3.032 -3.726 1.00 0.00 O HETATM 50 N8 UNL 1 -4.510 2.679 -1.345 1.00 0.00 N HETATM 51 C29 UNL 1 -5.409 2.581 -0.307 1.00 0.00 C HETATM 52 O13 UNL 1 -5.957 1.426 -0.109 1.00 0.00 O HETATM 53 C30 UNL 1 -5.892 3.597 0.673 1.00 0.00 C HETATM 54 C31 UNL 1 -5.728 4.988 0.232 1.00 0.00 C HETATM 55 C32 UNL 1 -6.121 6.097 1.141 1.00 0.00 C HETATM 56 N9 UNL 1 -7.495 6.199 1.490 1.00 0.00 N HETATM 57 C33 UNL 1 -8.345 6.605 0.399 1.00 0.00 C HETATM 58 S3 UNL 1 -10.010 6.838 0.989 1.00 0.00 S HETATM 59 O14 UNL 1 -9.968 8.032 1.928 1.00 0.00 O HETATM 60 O15 UNL 1 -10.537 5.633 1.672 1.00 0.00 O HETATM 61 O16 UNL 1 -10.965 7.291 -0.309 1.00 0.00 O HETATM 62 N10 UNL 1 -7.274 3.325 1.042 1.00 0.00 N HETATM 63 C34 UNL 1 -8.133 2.345 0.559 1.00 0.00 C HETATM 64 O17 UNL 1 -8.615 1.519 1.431 1.00 0.00 O HETATM 65 C35 UNL 1 -8.588 2.102 -0.830 1.00 0.00 C HETATM 66 C36 UNL 1 -9.799 3.020 -1.141 1.00 0.00 C HETATM 67 C37 UNL 1 -10.949 2.818 -0.233 1.00 0.00 C HETATM 68 N11 UNL 1 -12.069 3.715 -0.542 1.00 0.00 N HETATM 69 C38 UNL 1 -12.674 3.348 -1.813 1.00 0.00 C HETATM 70 S4 UNL 1 -14.057 4.410 -2.176 1.00 0.00 S HETATM 71 O18 UNL 1 -14.696 3.880 -3.432 1.00 0.00 O HETATM 72 O19 UNL 1 -13.656 5.819 -2.409 1.00 0.00 O HETATM 73 O20 UNL 1 -15.207 4.250 -0.941 1.00 0.00 O HETATM 74 N12 UNL 1 -9.084 0.775 -1.074 1.00 0.00 N HETATM 75 C39 UNL 1 -8.674 -0.254 -1.919 1.00 0.00 C HETATM 76 O21 UNL 1 -9.257 -0.370 -3.100 1.00 0.00 O HETATM 77 C40 UNL 1 -7.656 -1.325 -1.777 1.00 0.00 C HETATM 78 C41 UNL 1 -8.162 -2.635 -2.353 1.00 0.00 C HETATM 79 C42 UNL 1 -9.321 -3.270 -1.721 1.00 0.00 C HETATM 80 C43 UNL 1 -9.660 -4.606 -2.454 1.00 0.00 C HETATM 81 C44 UNL 1 -10.591 -2.474 -1.827 1.00 0.00 C HETATM 82 N13 UNL 1 -7.295 -1.629 -0.403 1.00 0.00 N HETATM 83 C45 UNL 1 -6.122 -2.082 0.168 1.00 0.00 C HETATM 84 O22 UNL 1 -5.599 -1.292 1.057 1.00 0.00 O HETATM 85 C46 UNL 1 -5.339 -3.312 -0.042 1.00 0.00 C HETATM 86 C47 UNL 1 -5.280 -4.224 1.152 1.00 0.00 C HETATM 87 C48 UNL 1 -6.581 -4.770 1.624 1.00 0.00 C HETATM 88 C49 UNL 1 -7.319 -5.613 0.604 1.00 0.00 C HETATM 89 C50 UNL 1 -7.504 -3.801 2.301 1.00 0.00 C HETATM 90 N14 UNL 1 -4.064 -3.044 -0.660 1.00 0.00 N HETATM 91 C51 UNL 1 -2.798 -3.597 -0.478 1.00 0.00 C HETATM 92 O23 UNL 1 -2.402 -4.447 -1.394 1.00 0.00 O HETATM 93 C52 UNL 1 -1.767 -3.428 0.551 1.00 0.00 C HETATM 94 C53 UNL 1 -0.960 -4.706 0.805 1.00 0.00 C HETATM 95 C54 UNL 1 -1.830 -5.825 1.266 1.00 0.00 C HETATM 96 N15 UNL 1 -1.126 -7.017 1.592 1.00 0.00 N HETATM 97 C55 UNL 1 -0.526 -7.700 0.490 1.00 0.00 C HETATM 98 S5 UNL 1 0.351 -9.159 1.036 1.00 0.00 S HETATM 99 O24 UNL 1 1.494 -8.776 1.933 1.00 0.00 O HETATM 100 O25 UNL 1 -0.575 -10.090 1.731 1.00 0.00 O HETATM 101 O26 UNL 1 1.023 -9.929 -0.293 1.00 0.00 O HETATM 102 N16 UNL 1 -2.123 -2.809 1.777 1.00 0.00 N HETATM 103 C56 UNL 1 -2.000 -1.492 2.236 1.00 0.00 C HETATM 104 O27 UNL 1 -3.149 -1.058 2.756 1.00 0.00 O HETATM 105 C57 UNL 1 5.894 0.447 4.176 1.00 0.00 C HETATM 106 C58 UNL 1 6.738 1.254 5.178 1.00 0.00 C HETATM 107 O28 UNL 1 4.666 0.210 4.705 1.00 0.00 O HETATM 108 H1 UNL 1 17.681 4.534 -5.526 1.00 0.00 H HETATM 109 H2 UNL 1 16.319 5.169 -4.525 1.00 0.00 H HETATM 110 H3 UNL 1 17.925 4.962 -3.770 1.00 0.00 H HETATM 111 H4 UNL 1 17.257 2.340 -4.790 1.00 0.00 H HETATM 112 H5 UNL 1 17.394 2.872 -3.076 1.00 0.00 H HETATM 113 H6 UNL 1 15.093 3.635 -3.042 1.00 0.00 H HETATM 114 H7 UNL 1 15.377 3.890 -5.788 1.00 0.00 H HETATM 115 H8 UNL 1 14.567 2.305 -5.726 1.00 0.00 H HETATM 116 H9 UNL 1 13.793 3.806 -4.994 1.00 0.00 H HETATM 117 H10 UNL 1 15.832 1.374 -2.506 1.00 0.00 H HETATM 118 H11 UNL 1 15.614 0.853 -4.244 1.00 0.00 H HETATM 119 H12 UNL 1 13.804 0.051 -2.860 1.00 0.00 H HETATM 120 H13 UNL 1 13.180 1.179 -4.060 1.00 0.00 H HETATM 121 H14 UNL 1 13.780 1.797 -1.079 1.00 0.00 H HETATM 122 H15 UNL 1 13.098 2.984 -2.229 1.00 0.00 H HETATM 123 H16 UNL 1 11.862 0.267 -1.573 1.00 0.00 H HETATM 124 H17 UNL 1 11.201 1.560 -2.721 1.00 0.00 H HETATM 125 H18 UNL 1 9.697 0.508 -0.338 1.00 0.00 H HETATM 126 H19 UNL 1 9.448 3.116 0.978 1.00 0.00 H HETATM 127 H20 UNL 1 9.466 2.346 3.272 1.00 0.00 H HETATM 128 H21 UNL 1 10.992 2.669 2.468 1.00 0.00 H HETATM 129 H22 UNL 1 9.957 -0.170 3.248 1.00 0.00 H HETATM 130 H23 UNL 1 11.191 0.836 3.996 1.00 0.00 H HETATM 131 H24 UNL 1 11.321 -0.281 1.244 1.00 0.00 H HETATM 132 H25 UNL 1 11.305 -1.916 2.897 1.00 0.00 H HETATM 133 H26 UNL 1 12.508 -1.027 3.849 1.00 0.00 H HETATM 134 H27 UNL 1 14.638 -3.185 3.305 1.00 0.00 H HETATM 135 H28 UNL 1 8.033 0.993 3.275 1.00 0.00 H HETATM 136 H29 UNL 1 5.544 2.127 2.887 1.00 0.00 H HETATM 137 H30 UNL 1 3.446 0.308 3.055 1.00 0.00 H HETATM 138 H31 UNL 1 2.758 0.329 0.260 1.00 0.00 H HETATM 139 H32 UNL 1 4.199 -1.438 0.020 1.00 0.00 H HETATM 140 H33 UNL 1 3.531 -2.369 1.377 1.00 0.00 H HETATM 141 H34 UNL 1 1.388 -2.592 0.220 1.00 0.00 H HETATM 142 H35 UNL 1 1.990 -1.534 -1.170 1.00 0.00 H HETATM 143 H36 UNL 1 2.642 -3.462 -2.030 1.00 0.00 H HETATM 144 H37 UNL 1 2.085 -4.971 0.127 1.00 0.00 H HETATM 145 H38 UNL 1 3.795 -4.541 0.499 1.00 0.00 H HETATM 146 H39 UNL 1 3.862 -7.239 0.430 1.00 0.00 H HETATM 147 H40 UNL 1 0.023 -0.705 0.292 1.00 0.00 H HETATM 148 H41 UNL 1 -0.408 -0.556 3.305 1.00 0.00 H HETATM 149 H42 UNL 1 -0.574 1.555 2.102 1.00 0.00 H HETATM 150 H43 UNL 1 -1.851 1.175 3.290 1.00 0.00 H HETATM 151 H44 UNL 1 -3.500 0.802 1.486 1.00 0.00 H HETATM 152 H45 UNL 1 -2.130 0.770 0.250 1.00 0.00 H HETATM 153 H46 UNL 1 -2.910 3.078 1.995 1.00 0.00 H HETATM 154 H47 UNL 1 -2.602 1.857 -1.565 1.00 0.00 H HETATM 155 H48 UNL 1 -1.521 3.770 -2.604 1.00 0.00 H HETATM 156 H49 UNL 1 -2.922 5.621 -1.600 1.00 0.00 H HETATM 157 H50 UNL 1 -4.272 5.003 -2.541 1.00 0.00 H HETATM 158 H51 UNL 1 -2.884 5.658 -3.438 1.00 0.00 H HETATM 159 H52 UNL 1 -2.687 2.119 -3.819 1.00 0.00 H HETATM 160 H53 UNL 1 -4.945 2.576 -2.333 1.00 0.00 H HETATM 161 H54 UNL 1 -5.224 3.455 1.576 1.00 0.00 H HETATM 162 H55 UNL 1 -6.278 5.203 -0.737 1.00 0.00 H HETATM 163 H56 UNL 1 -4.623 5.138 0.011 1.00 0.00 H HETATM 164 H57 UNL 1 -5.535 6.074 2.105 1.00 0.00 H HETATM 165 H58 UNL 1 -5.872 7.074 0.604 1.00 0.00 H HETATM 166 H59 UNL 1 -7.593 6.858 2.276 1.00 0.00 H HETATM 167 H60 UNL 1 -8.028 7.622 0.005 1.00 0.00 H HETATM 168 H61 UNL 1 -8.372 5.905 -0.437 1.00 0.00 H HETATM 169 H62 UNL 1 -10.524 7.026 -1.173 1.00 0.00 H HETATM 170 H63 UNL 1 -7.658 3.960 1.803 1.00 0.00 H HETATM 171 H64 UNL 1 -7.837 2.474 -1.573 1.00 0.00 H HETATM 172 H65 UNL 1 -9.513 4.052 -1.293 1.00 0.00 H HETATM 173 H66 UNL 1 -10.117 2.647 -2.167 1.00 0.00 H HETATM 174 H67 UNL 1 -10.648 3.049 0.808 1.00 0.00 H HETATM 175 H68 UNL 1 -11.365 1.784 -0.187 1.00 0.00 H HETATM 176 H69 UNL 1 -11.676 4.676 -0.604 1.00 0.00 H HETATM 177 H70 UNL 1 -11.932 3.508 -2.634 1.00 0.00 H HETATM 178 H71 UNL 1 -13.015 2.318 -1.847 1.00 0.00 H HETATM 179 H72 UNL 1 -14.992 3.513 -0.327 1.00 0.00 H HETATM 180 H73 UNL 1 -9.977 0.570 -0.492 1.00 0.00 H HETATM 181 H74 UNL 1 -6.796 -0.995 -2.398 1.00 0.00 H HETATM 182 H75 UNL 1 -7.348 -3.373 -2.483 1.00 0.00 H HETATM 183 H76 UNL 1 -8.414 -2.395 -3.463 1.00 0.00 H HETATM 184 H77 UNL 1 -9.138 -3.621 -0.677 1.00 0.00 H HETATM 185 H78 UNL 1 -10.340 -5.200 -1.847 1.00 0.00 H HETATM 186 H79 UNL 1 -10.095 -4.265 -3.415 1.00 0.00 H HETATM 187 H80 UNL 1 -8.689 -5.088 -2.691 1.00 0.00 H HETATM 188 H81 UNL 1 -10.643 -1.574 -1.206 1.00 0.00 H HETATM 189 H82 UNL 1 -10.944 -2.361 -2.875 1.00 0.00 H HETATM 190 H83 UNL 1 -11.460 -3.108 -1.383 1.00 0.00 H HETATM 191 H84 UNL 1 -8.141 -1.447 0.265 1.00 0.00 H HETATM 192 H85 UNL 1 -5.906 -3.938 -0.818 1.00 0.00 H HETATM 193 H86 UNL 1 -4.876 -3.607 1.992 1.00 0.00 H HETATM 194 H87 UNL 1 -4.609 -5.087 0.978 1.00 0.00 H HETATM 195 H88 UNL 1 -6.303 -5.518 2.439 1.00 0.00 H HETATM 196 H89 UNL 1 -8.324 -5.828 1.025 1.00 0.00 H HETATM 197 H90 UNL 1 -7.373 -5.209 -0.398 1.00 0.00 H HETATM 198 H91 UNL 1 -6.839 -6.631 0.502 1.00 0.00 H HETATM 199 H92 UNL 1 -8.278 -3.475 1.577 1.00 0.00 H HETATM 200 H93 UNL 1 -6.980 -2.912 2.666 1.00 0.00 H HETATM 201 H94 UNL 1 -7.994 -4.264 3.207 1.00 0.00 H HETATM 202 H95 UNL 1 -4.162 -2.263 -1.421 1.00 0.00 H HETATM 203 H96 UNL 1 -0.996 -2.743 0.070 1.00 0.00 H HETATM 204 H97 UNL 1 -0.492 -4.967 -0.172 1.00 0.00 H HETATM 205 H98 UNL 1 -0.190 -4.411 1.547 1.00 0.00 H HETATM 206 H99 UNL 1 -2.494 -5.463 2.054 1.00 0.00 H HETATM 207 HA0 UNL 1 -2.518 -6.063 0.392 1.00 0.00 H HETATM 208 HA1 UNL 1 -0.333 -6.749 2.246 1.00 0.00 H HETATM 209 HA2 UNL 1 0.232 -7.062 -0.001 1.00 0.00 H HETATM 210 HA3 UNL 1 -1.311 -7.986 -0.235 1.00 0.00 H HETATM 211 HA4 UNL 1 0.306 -10.209 -0.943 1.00 0.00 H HETATM 212 HA5 UNL 1 -2.573 -3.517 2.490 1.00 0.00 H HETATM 213 HA6 UNL 1 6.458 -0.547 4.109 1.00 0.00 H HETATM 214 HA7 UNL 1 6.946 2.242 4.765 1.00 0.00 H HETATM 215 HA8 UNL 1 6.195 1.320 6.154 1.00 0.00 H HETATM 216 HA9 UNL 1 7.714 0.776 5.383 1.00 0.00 H HETATM 217 HB0 UNL 1 4.582 -0.740 5.028 1.00 0.00 H CONECT 1 2 108 109 110 CONECT 2 3 111 112 CONECT 3 4 5 113 CONECT 4 114 115 116 CONECT 5 6 117 118 CONECT 6 7 119 120 CONECT 7 8 121 122 CONECT 8 9 123 124 CONECT 9 10 10 11 CONECT 11 12 125 CONECT 12 13 21 126 CONECT 13 14 127 128 CONECT 14 15 129 130 CONECT 15 16 131 CONECT 16 17 132 133 CONECT 17 18 18 19 19 CONECT 17 20 CONECT 20 134 CONECT 21 22 22 23 CONECT 23 24 135 CONECT 24 25 105 136 CONECT 25 26 26 27 CONECT 27 28 137 CONECT 28 29 37 138 CONECT 29 30 139 140 CONECT 30 31 141 142 CONECT 31 32 143 CONECT 32 33 144 145 CONECT 33 34 34 35 35 CONECT 33 36 CONECT 36 146 CONECT 37 38 38 39 CONECT 39 40 147 CONECT 40 41 103 148 CONECT 41 42 149 150 CONECT 42 43 151 152 CONECT 43 44 153 CONECT 44 45 45 46 CONECT 46 47 50 154 CONECT 47 48 49 155 CONECT 48 156 157 158 CONECT 49 159 CONECT 50 51 160 CONECT 51 52 52 53 CONECT 53 54 62 161 CONECT 54 55 162 163 CONECT 55 56 164 165 CONECT 56 57 166 CONECT 57 58 167 168 CONECT 58 59 59 60 60 CONECT 58 61 CONECT 61 169 CONECT 62 63 170 CONECT 63 64 64 65 CONECT 65 66 74 171 CONECT 66 67 172 173 CONECT 67 68 174 175 CONECT 68 69 176 CONECT 69 70 177 178 CONECT 70 71 71 72 72 CONECT 70 73 CONECT 73 179 CONECT 74 75 180 CONECT 75 76 76 77 CONECT 77 78 82 181 CONECT 78 79 182 183 CONECT 79 80 81 184 CONECT 80 185 186 187 CONECT 81 188 189 190 CONECT 82 83 191 CONECT 83 84 84 85 CONECT 85 86 90 192 CONECT 86 87 193 194 CONECT 87 88 89 195 CONECT 88 196 197 198 CONECT 89 199 200 201 CONECT 90 91 202 CONECT 91 92 92 93 CONECT 93 94 102 203 CONECT 94 95 204 205 CONECT 95 96 206 207 CONECT 96 97 208 CONECT 97 98 209 210 CONECT 98 99 99 100 100 CONECT 98 101 CONECT 101 211 CONECT 102 103 212 CONECT 103 104 104 CONECT 105 106 107 213 CONECT 106 214 215 216 CONECT 107 217 END SMILES for HMDB0015243 (Colistimethate)CCC(C)CCCCC(=O)NC(CCNCS(O)(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(O)(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS(O)(=O)=O)NC(=O)C(CCNCS(O)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(O)(=O)=O)NC1=O)C(C)O INCHI for HMDB0015243 (Colistimethate)InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102) 3D Structure for HMDB0015243 (Colistimethate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H110N16O28S5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1639.909 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1638.627900466 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(sulfomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(sulfomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3-{3-hydroxy-2-[2-(6-methyloctanamido)-4-[(sulfomethyl)amino]butanamido]butanamido}-3-{[3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris({2-[(sulfomethyl)amino]ethyl})-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl)amino]methanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 8068-28-8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCC(=O)NC(CCNCS(O)(=O)=O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(O)(=O)=O)C(=O)NC1CCNC(=O)C(NC(=O)C(CCNCS(O)(=O)=O)NC(=O)C(CCNCS(O)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(O)(=O)=O)NC1=O)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BSSIRFLGSWHWDE-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| Show more...|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | Not Available
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | DBSALT000415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 187457 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Colistin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 216259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
