Showing metabocard for Thiopeptin Ba (HMDB0030517)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:37:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0030517 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiopeptin Ba | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thiopeptin Ba, also known as tatemycin or thiofeed, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Thiopeptin Ba is a very strong basic compound (based on its pKa). It is used as a feed additive. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0030517 (Thiopeptin Ba)
Thiopeptin Ba.cdx
Mrv0541 05061305182D
113122 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0030517 (Thiopeptin Ba)HMDB0030517
RDKit 3D
Thiopeptin Ba
197206 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for HMDB0030517 (Thiopeptin Ba)
Thiopeptin Ba.cdx
Mrv0541 05061305182D
113122 0 0 0 0 999 V2000
6.5181 -3.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 -4.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1839 -4.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9460 -3.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2481 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2119 -5.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6630 -4.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6910 -7.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9068 -6.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0246 -5.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5257 -5.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5736 -6.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8595 -5.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.7873 -2.9859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4940 -3.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9771 -1.8757 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.3860 -2.5922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.2841 -1.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4296 -1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4337 -0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1420 -1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4849 -8.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 -6.3854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7182 -5.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1865 -6.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5 71 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 86 1 0 0 0 0
86 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 87 1 0 0 0 0
95 96 1 0 0 0 0
96 98 1 0 0 0 0
93 99 1 0 0 0 0
91100 1 0 0 0 0
99101 2 0 0 0 0
40102 1 0 0 0 0
45103 1 0 0 0 0
9 99 1 0 0 0 0
4 5 1 0 0 0 0
96 97 1 0 0 0 0
30104 1 0 0 0 0
23105 2 0 0 0 0
50106 1 0 0 0 0
82107 1 0 0 0 0
2108 1 0 0 0 0
65108 1 0 0 0 0
24109 1 0 0 0 0
23109 1 0 0 0 0
29110 1 0 0 0 0
38111 1 0 0 0 0
26110 1 0 0 0 0
36111 1 0 0 0 0
14112 1 0 0 0 0
16112 1 0 0 0 0
112 10 1 0 0 0 0
49113 1 0 0 0 0
90113 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030517
> <DATABASE_NAME>
hmdb
> <SMILES>
C\C=C1/NC(=O)C(NC(=O)C2=CSC(=N2)C23CCC(NC2C2=CSC(=N2)C(NC(=S)C2=CSC(=N2)C(NC(=O)C2CSC1=N2)C(C)(O)C(C)O)C(C)OC(=O)C1=NC2=C(C=CC(NC(C(C)C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(C)C(=O)N3)C2O)C(=C1)C(C)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C71H84N18O18S6/c1-14-37-63-82-43(22-109-63)59(100)88-52(70(13,106)34(12)92)66-84-45(24-112-66)62(108)87-48-33(11)107-68(105)40-19-36(31(9)90)35-15-16-38(50(93)49(35)78-40)77-46(25(2)3)60(101)75-28(6)54(95)72-26(4)53(94)73-29(7)56(97)89-71(69-85-44(23-113-69)58(99)86-47(32(10)91)61(102)80-37)18-17-39(79-51(71)41-20-111-65(48)81-41)64-83-42(21-110-64)57(98)74-27(5)55(96)76-30(8)67(103)104/h14-16,19-21,23-25,28-29,31-34,38-39,43,46-48,50-52,77,79,90-93,106H,4-5,8,17-18,22H2,1-3,6-7,9-13H3,(H,72,95)(H,73,94)(H,74,98)(H,75,101)(H,76,96)(H,80,102)(H,86,99)(H,87,108)(H,88,100)(H,89,97)(H,103,104)/b37-14-
> <INCHI_KEY>
XLCGNZQPUQXSOY-ASKSIGGCSA-N
> <FORMULA>
C71H84N18O18S6
> <MOLECULAR_WEIGHT>
1669.926
> <EXACT_MASS>
1668.453522114
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
168.12850903743376
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-(propan-2-yl)-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <ALOGPS_LOGP>
2.08
> <JCHEM_LOGP>
-3.214262316434198
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.890488322478395
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.608566154337171
> <JCHEM_PKA_STRONGEST_BASIC>
7.0990959739640465
> <JCHEM_POLAR_SURFACE_AREA>
539.5499999999998
> <JCHEM_REFRACTIVITY>
416.28930000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.74e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-37-isopropyl-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0030517 (Thiopeptin Ba)HMDB0030517
RDKit 3D
Thiopeptin Ba
197206 0 0 0 0 0 0 0 0999 V2000
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52 53 2 0
53 54 1 0
54 55 1 0
51 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 2 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
71 74 1 0
74 75 1 0
74 76 1 0
70 77 1 0
77 78 1 0
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 2 0
86 87 1 0
85 88 1 0
88 89 1 0
89 90 2 0
89 91 1 0
91 92 1 0
92 93 1 0
92 94 1 0
91 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
98 99 2 0
99100 1 0
100101 1 0
101102 2 0
61103 1 0
103104 2 0
104105 1 0
105106 2 0
106107 1 0
105108 1 0
108109 1 0
14110 2 0
2111 1 0
111112 2 0
111113 1 0
110 11 1 0
109 15 1 0
101 18 1 0
107103 1 0
108 18 1 0
54 42 1 0
69 65 1 0
84 80 1 0
102 98 1 0
53 45 1 0
1114 1 0
1115 1 0
3116 1 0
7117 1 0
7118 1 0
8119 1 0
12120 1 0
15121 1 0
16122 1 0
16123 1 0
17124 1 0
17125 1 0
19126 1 0
22127 1 0
23128 1 0
23129 1 0
23130 1 0
24131 1 0
28132 1 0
28133 1 0
29134 1 0
32135 1 0
33136 1 0
33137 1 0
33138 1 0
34139 1 0
37140 1 0
38141 1 0
39142 1 0
39143 1 0
39144 1 0
40145 1 0
40146 1 0
40147 1 0
41148 1 0
42149 1 0
43150 1 0
44151 1 0
47152 1 0
48153 1 0
48154 1 0
48155 1 0
49156 1 0
50157 1 0
54158 1 0
55159 1 0
59160 1 0
60161 1 0
60162 1 0
60163 1 0
61164 1 0
62165 1 0
66166 1 0
70167 1 0
72168 1 0
72169 1 0
72170 1 0
73171 1 0
74172 1 0
75173 1 0
75174 1 0
75175 1 0
76176 1 0
77177 1 0
80178 1 0
81179 1 0
81180 1 0
86181 1 0
87182 1 0
87183 1 0
87184 1 0
88185 1 0
91186 1 0
92187 1 0
93188 1 0
93189 1 0
93190 1 0
94191 1 0
95192 1 0
99193 1 0
106194 1 0
108195 1 0
109196 1 0
113197 1 0
M END
PDB for HMDB0030517 (Thiopeptin Ba)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND MOLECULE: Thiopeptin Ba.cdx SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 12.167 -6.038 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.107 -7.577 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.410 -8.398 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 14.773 -7.680 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 14.833 -6.142 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 13.530 -5.320 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.462 -9.711 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 10.571 -7.469 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 18.090 -13.470 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 16.626 -12.532 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.846 -11.008 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.181 -10.566 0.000 0.00 0.00 C+0 HETATM 13 S UNK 0 12.599 -12.048 0.000 0.00 0.00 S+0 HETATM 14 C UNK 0 14.137 -12.109 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 14.671 -10.665 0.000 0.00 0.00 N+0 HETATM 16 N UNK 0 14.710 -14.391 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 15.092 -15.979 0.000 0.00 0.00 C+0 HETATM 18 S UNK 0 16.490 -16.496 0.000 0.00 0.00 S+0 HETATM 19 S UNK 0 9.211 -6.747 0.000 0.00 0.00 S+0 HETATM 20 C UNK 0 8.104 -7.817 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.779 -9.201 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 10.304 -8.986 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 7.891 -10.506 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.956 -11.327 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.693 -10.487 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4.929 -12.846 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 2.403 -11.275 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 6.263 -13.614 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 3.573 -15.211 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.243 -15.988 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.910 -15.975 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 5.079 -17.506 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 6.587 -17.818 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.350 -16.481 0.000 0.00 0.00 C+0 HETATM 35 S UNK 0 6.314 -15.342 0.000 0.00 0.00 S+0 HETATM 36 C UNK 0 7.816 -18.702 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 7.724 -20.329 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 10.734 -18.857 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.087 -18.265 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.592 -20.390 0.000 0.00 0.00 C+0 HETATM 41 S UNK 0 13.337 -19.165 0.000 0.00 0.00 S+0 HETATM 42 C UNK 0 14.579 -18.254 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 14.097 -16.792 0.000 0.00 0.00 C+0 HETATM 44 N UNK 0 12.557 -16.798 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 10.449 -21.923 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.125 -20.533 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 11.705 -22.814 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 3.630 -8.780 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.818 -11.749 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 29.323 -10.892 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 30.650 -11.674 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.618 -10.892 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 26.618 -9.178 0.000 0.00 0.00 N+0 HETATM 54 O UNK 0 25.249 -11.597 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 25.189 -8.321 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 23.760 -9.178 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 23.760 -10.718 0.000 0.00 0.00 O+0 HETATM 58 N UNK 0 22.331 -8.321 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 20.902 -9.178 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 20.902 -10.718 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 19.473 -8.321 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 19.473 -6.781 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 18.044 -9.178 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 16.339 -8.376 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 15.663 -6.924 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 16.403 -5.574 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 25.189 -6.781 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 15.248 -9.463 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 15.927 -2.362 0.000 0.00 0.00 C+0 HETATM 70 S UNK 0 14.891 -3.501 0.000 0.00 0.00 S+0 HETATM 71 C UNK 0 15.654 -4.839 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 17.162 -4.526 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 17.330 -2.995 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 19.998 -3.009 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 21.335 -2.245 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 21.343 -0.705 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 22.665 -3.022 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 24.003 -2.259 0.000 0.00 0.00 N+0 HETATM 79 O UNK 0 22.657 -4.562 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 25.332 -3.035 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 25.325 -4.575 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 26.670 -2.272 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 28.000 -3.049 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 18.668 -2.232 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 18.676 -0.692 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 23.420 -13.702 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 23.353 -15.240 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 24.652 -16.068 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 26.017 -15.356 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 26.084 -13.818 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 24.785 -12.991 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 22.121 -12.874 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 20.755 -13.586 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 20.688 -15.124 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 21.987 -15.952 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 21.920 -17.490 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 20.554 -18.201 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 23.219 -18.317 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 19.456 -12.758 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 24.257 -11.607 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 19.523 -11.220 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 9.058 -20.247 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 9.049 -22.566 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.905 -15.225 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 8.502 -11.919 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 29.341 -9.352 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 26.677 -0.732 0.000 0.00 0.00 O+0 HETATM 108 N UNK 0 13.689 -6.864 0.000 0.00 0.00 N+0 HETATM 109 N UNK 0 6.210 -10.238 0.000 0.00 0.00 N+0 HETATM 110 N UNK 0 3.565 -13.672 0.000 0.00 0.00 N+0 HETATM 111 N UNK 0 9.311 -17.886 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 15.281 -12.923 0.000 0.00 0.00 C+0 HETATM 113 N UNK 0 27.587 -13.278 0.000 0.00 0.00 N+0 CONECT 1 2 6 CONECT 2 1 3 8 108 CONECT 3 2 4 7 CONECT 4 3 5 CONECT 5 6 71 4 CONECT 6 5 1 CONECT 7 3 12 15 CONECT 8 2 19 22 CONECT 9 10 99 CONECT 10 9 11 112 CONECT 11 10 CONECT 12 7 13 CONECT 13 12 14 CONECT 14 13 15 112 CONECT 15 14 7 CONECT 16 17 112 CONECT 17 16 18 43 CONECT 18 17 CONECT 19 8 20 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 8 CONECT 23 21 105 109 CONECT 24 25 26 109 CONECT 25 24 27 48 CONECT 26 24 28 110 CONECT 27 25 CONECT 28 26 CONECT 29 30 31 110 CONECT 30 29 104 CONECT 31 29 32 35 CONECT 32 31 33 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 31 CONECT 36 37 33 111 CONECT 37 36 CONECT 38 39 40 111 CONECT 39 38 41 44 CONECT 40 38 45 46 102 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 17 CONECT 44 43 39 CONECT 45 40 47 103 CONECT 46 40 CONECT 47 45 CONECT 48 25 CONECT 49 50 52 113 CONECT 50 49 51 106 CONECT 51 50 CONECT 52 49 53 54 CONECT 53 52 55 CONECT 54 52 CONECT 55 53 56 67 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 68 CONECT 65 64 66 108 CONECT 66 65 CONECT 67 55 CONECT 68 64 CONECT 69 70 73 CONECT 70 69 71 CONECT 71 70 72 5 CONECT 72 71 73 CONECT 73 72 69 84 CONECT 74 75 84 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 79 CONECT 78 77 80 CONECT 79 77 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 83 107 CONECT 83 82 CONECT 84 74 85 73 CONECT 85 84 CONECT 86 87 91 92 CONECT 87 86 88 95 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 113 CONECT 91 90 86 100 CONECT 92 86 93 CONECT 93 92 94 99 CONECT 94 93 95 CONECT 95 94 87 96 CONECT 96 95 98 97 CONECT 97 96 CONECT 98 96 CONECT 99 93 101 9 CONECT 100 91 CONECT 101 99 CONECT 102 40 CONECT 103 45 CONECT 104 30 CONECT 105 23 CONECT 106 50 CONECT 107 82 CONECT 108 2 65 CONECT 109 24 23 CONECT 110 29 26 CONECT 111 38 36 CONECT 112 14 16 10 CONECT 113 49 90 MASTER 0 0 0 0 0 0 0 0 113 0 244 0 END 3D PDB for HMDB0030517 (Thiopeptin Ba)COMPND HMDB0030517 HETATM 1 C1 UNL 1 -4.258 12.553 3.642 1.00 0.00 C HETATM 2 C2 UNL 1 -4.406 11.581 4.504 1.00 0.00 C HETATM 3 N1 UNL 1 -5.214 10.508 4.182 1.00 0.00 N HETATM 4 C3 UNL 1 -6.005 9.418 3.908 1.00 0.00 C HETATM 5 O1 UNL 1 -6.054 8.383 4.738 1.00 0.00 O HETATM 6 C4 UNL 1 -6.799 9.398 2.778 1.00 0.00 C HETATM 7 C5 UNL 1 -7.685 8.959 1.862 1.00 0.00 C HETATM 8 N2 UNL 1 -5.698 8.342 1.918 1.00 0.00 N HETATM 9 C6 UNL 1 -4.458 8.311 2.362 1.00 0.00 C HETATM 10 O2 UNL 1 -3.973 8.939 3.371 1.00 0.00 O HETATM 11 C7 UNL 1 -3.387 7.500 1.693 1.00 0.00 C HETATM 12 C8 UNL 1 -2.064 7.795 2.016 1.00 0.00 C HETATM 13 S1 UNL 1 -1.178 6.623 1.181 1.00 0.00 S HETATM 14 C9 UNL 1 -2.591 5.772 0.436 1.00 0.00 C HETATM 15 C10 UNL 1 -2.371 4.590 -0.377 1.00 0.00 C HETATM 16 C11 UNL 1 -2.478 4.685 -1.856 1.00 0.00 C HETATM 17 C12 UNL 1 -1.797 3.478 -2.453 1.00 0.00 C HETATM 18 C13 UNL 1 -2.160 2.135 -1.797 1.00 0.00 C HETATM 19 N3 UNL 1 -1.033 1.205 -2.016 1.00 0.00 N HETATM 20 C14 UNL 1 -0.083 1.167 -3.018 1.00 0.00 C HETATM 21 O3 UNL 1 -0.193 0.215 -3.915 1.00 0.00 O HETATM 22 C15 UNL 1 1.114 1.995 -3.329 1.00 0.00 C HETATM 23 C16 UNL 1 0.832 2.675 -4.681 1.00 0.00 C HETATM 24 N4 UNL 1 2.269 1.088 -3.520 1.00 0.00 N HETATM 25 C17 UNL 1 3.190 1.202 -4.570 1.00 0.00 C HETATM 26 O4 UNL 1 3.597 0.126 -5.143 1.00 0.00 O HETATM 27 C18 UNL 1 3.733 2.458 -5.096 1.00 0.00 C HETATM 28 C19 UNL 1 3.720 2.696 -6.413 1.00 0.00 C HETATM 29 N5 UNL 1 4.286 3.484 -4.228 1.00 0.00 N HETATM 30 C20 UNL 1 5.291 3.272 -3.274 1.00 0.00 C HETATM 31 O5 UNL 1 5.039 3.725 -2.097 1.00 0.00 O HETATM 32 C21 UNL 1 6.599 2.592 -3.484 1.00 0.00 C HETATM 33 C22 UNL 1 7.340 3.212 -4.691 1.00 0.00 C HETATM 34 N6 UNL 1 6.497 1.208 -3.771 1.00 0.00 N HETATM 35 C23 UNL 1 6.666 0.118 -2.882 1.00 0.00 C HETATM 36 O6 UNL 1 5.899 -0.874 -2.990 1.00 0.00 O HETATM 37 C24 UNL 1 7.689 0.036 -1.810 1.00 0.00 C HETATM 38 C25 UNL 1 9.064 0.452 -2.244 1.00 0.00 C HETATM 39 C26 UNL 1 9.641 -0.455 -3.311 1.00 0.00 C HETATM 40 C27 UNL 1 10.023 0.447 -1.078 1.00 0.00 C HETATM 41 N7 UNL 1 7.176 0.726 -0.673 1.00 0.00 N HETATM 42 C28 UNL 1 6.695 -0.269 0.287 1.00 0.00 C HETATM 43 C29 UNL 1 7.638 -0.359 1.424 1.00 0.00 C HETATM 44 C30 UNL 1 7.304 -1.109 2.460 1.00 0.00 C HETATM 45 C31 UNL 1 5.906 -1.418 2.702 1.00 0.00 C HETATM 46 C32 UNL 1 5.550 -2.260 3.801 1.00 0.00 C HETATM 47 C33 UNL 1 6.592 -2.794 4.664 1.00 0.00 C HETATM 48 C34 UNL 1 5.972 -3.586 5.819 1.00 0.00 C HETATM 49 O7 UNL 1 7.385 -3.720 3.924 1.00 0.00 O HETATM 50 C35 UNL 1 4.225 -2.552 3.970 1.00 0.00 C HETATM 51 C36 UNL 1 3.269 -2.043 3.104 1.00 0.00 C HETATM 52 N8 UNL 1 3.646 -1.254 2.087 1.00 0.00 N HETATM 53 C37 UNL 1 4.965 -0.947 1.903 1.00 0.00 C HETATM 54 C38 UNL 1 5.313 -0.031 0.753 1.00 0.00 C HETATM 55 O8 UNL 1 4.372 -0.191 -0.279 1.00 0.00 O HETATM 56 C39 UNL 1 1.863 -2.423 3.346 1.00 0.00 C HETATM 57 O9 UNL 1 1.686 -3.377 4.217 1.00 0.00 O HETATM 58 O10 UNL 1 0.887 -1.787 2.673 1.00 0.00 O HETATM 59 C40 UNL 1 -0.047 -0.784 2.916 1.00 0.00 C HETATM 60 C41 UNL 1 0.197 0.414 1.991 1.00 0.00 C HETATM 61 C42 UNL 1 -1.411 -1.428 2.674 1.00 0.00 C HETATM 62 N9 UNL 1 -2.066 -1.783 3.936 1.00 0.00 N HETATM 63 C43 UNL 1 -1.838 -2.859 4.771 1.00 0.00 C HETATM 64 S2 UNL 1 -1.673 -2.467 6.409 1.00 0.00 S HETATM 65 C44 UNL 1 -1.729 -4.300 4.402 1.00 0.00 C HETATM 66 C45 UNL 1 -1.058 -5.217 5.161 1.00 0.00 C HETATM 67 S3 UNL 1 -1.322 -6.673 4.256 1.00 0.00 S HETATM 68 C46 UNL 1 -2.289 -6.003 2.986 1.00 0.00 C HETATM 69 N10 UNL 1 -2.337 -4.722 3.327 1.00 0.00 N HETATM 70 C47 UNL 1 -2.965 -6.519 1.788 1.00 0.00 C HETATM 71 C48 UNL 1 -2.995 -8.045 1.845 1.00 0.00 C HETATM 72 C49 UNL 1 -4.144 -8.465 0.863 1.00 0.00 C HETATM 73 O11 UNL 1 -3.442 -8.536 3.033 1.00 0.00 O HETATM 74 C50 UNL 1 -1.724 -8.676 1.415 1.00 0.00 C HETATM 75 C51 UNL 1 -1.916 -10.196 1.408 1.00 0.00 C HETATM 76 O12 UNL 1 -0.705 -8.449 2.294 1.00 0.00 O HETATM 77 N11 UNL 1 -2.375 -6.038 0.565 1.00 0.00 N HETATM 78 C52 UNL 1 -2.823 -6.164 -0.756 1.00 0.00 C HETATM 79 O13 UNL 1 -2.051 -6.808 -1.581 1.00 0.00 O HETATM 80 C53 UNL 1 -4.030 -5.668 -1.350 1.00 0.00 C HETATM 81 C54 UNL 1 -5.003 -6.568 -2.046 1.00 0.00 C HETATM 82 S4 UNL 1 -6.416 -5.297 -2.124 1.00 0.00 S HETATM 83 C55 UNL 1 -5.572 -4.118 -1.093 1.00 0.00 C HETATM 84 N12 UNL 1 -4.821 -4.940 -0.334 1.00 0.00 N HETATM 85 C56 UNL 1 -5.539 -2.719 -0.948 1.00 0.00 C HETATM 86 C57 UNL 1 -6.735 -2.084 -0.861 1.00 0.00 C HETATM 87 C58 UNL 1 -6.785 -0.604 -0.710 1.00 0.00 C HETATM 88 N13 UNL 1 -4.353 -1.920 -0.936 1.00 0.00 N HETATM 89 C59 UNL 1 -3.009 -2.299 -1.191 1.00 0.00 C HETATM 90 O14 UNL 1 -2.259 -2.598 -0.242 1.00 0.00 O HETATM 91 C60 UNL 1 -2.367 -2.379 -2.549 1.00 0.00 C HETATM 92 C61 UNL 1 -1.289 -3.438 -2.624 1.00 0.00 C HETATM 93 C62 UNL 1 -0.553 -3.254 -3.959 1.00 0.00 C HETATM 94 O15 UNL 1 -0.355 -3.253 -1.595 1.00 0.00 O HETATM 95 N14 UNL 1 -3.304 -2.559 -3.597 1.00 0.00 N HETATM 96 C63 UNL 1 -4.440 -1.691 -3.793 1.00 0.00 C HETATM 97 O16 UNL 1 -5.487 -2.246 -4.140 1.00 0.00 O HETATM 98 C64 UNL 1 -4.332 -0.216 -3.591 1.00 0.00 C HETATM 99 C65 UNL 1 -5.235 0.696 -4.116 1.00 0.00 C HETATM 100 S5 UNL 1 -4.648 2.175 -3.516 1.00 0.00 S HETATM 101 C66 UNL 1 -3.318 1.592 -2.645 1.00 0.00 C HETATM 102 N15 UNL 1 -3.370 0.289 -2.839 1.00 0.00 N HETATM 103 C67 UNL 1 -2.301 -0.485 1.929 1.00 0.00 C HETATM 104 N16 UNL 1 -2.050 0.413 1.081 1.00 0.00 N HETATM 105 C68 UNL 1 -2.882 1.204 0.507 1.00 0.00 C HETATM 106 C69 UNL 1 -4.208 0.993 0.918 1.00 0.00 C HETATM 107 S6 UNL 1 -4.067 -0.269 2.032 1.00 0.00 S HETATM 108 C70 UNL 1 -2.411 2.303 -0.405 1.00 0.00 C HETATM 109 N17 UNL 1 -3.252 3.488 -0.013 1.00 0.00 N HETATM 110 N18 UNL 1 -3.526 6.504 0.918 1.00 0.00 N HETATM 111 C71 UNL 1 -3.515 11.635 5.731 1.00 0.00 C HETATM 112 O17 UNL 1 -2.715 12.514 5.865 1.00 0.00 O HETATM 113 O18 UNL 1 -3.742 10.599 6.652 1.00 0.00 O HETATM 114 H1 UNL 1 -4.826 12.423 2.660 1.00 0.00 H HETATM 115 H2 UNL 1 -3.737 13.416 3.786 1.00 0.00 H HETATM 116 H3 UNL 1 -5.322 10.238 5.500 1.00 0.00 H HETATM 117 H4 UNL 1 -8.164 8.078 1.881 1.00 0.00 H HETATM 118 H5 UNL 1 -7.804 9.735 1.049 1.00 0.00 H HETATM 119 H6 UNL 1 -6.230 7.925 1.230 1.00 0.00 H HETATM 120 H7 UNL 1 -1.681 8.633 2.652 1.00 0.00 H HETATM 121 H8 UNL 1 -1.312 4.161 -0.176 1.00 0.00 H HETATM 122 H9 UNL 1 -1.900 5.575 -2.160 1.00 0.00 H HETATM 123 H10 UNL 1 -3.499 4.795 -2.197 1.00 0.00 H HETATM 124 H11 UNL 1 -2.084 3.408 -3.498 1.00 0.00 H HETATM 125 H12 UNL 1 -0.713 3.633 -2.261 1.00 0.00 H HETATM 126 H13 UNL 1 -0.982 0.457 -1.267 1.00 0.00 H HETATM 127 H14 UNL 1 1.441 2.683 -2.555 1.00 0.00 H HETATM 128 H15 UNL 1 -0.248 2.880 -4.785 1.00 0.00 H HETATM 129 H16 UNL 1 1.098 1.986 -5.506 1.00 0.00 H HETATM 130 H17 UNL 1 1.356 3.667 -4.734 1.00 0.00 H HETATM 131 H18 UNL 1 2.385 0.336 -2.807 1.00 0.00 H HETATM 132 H19 UNL 1 4.123 3.666 -6.790 1.00 0.00 H HETATM 133 H20 UNL 1 3.356 1.959 -7.079 1.00 0.00 H HETATM 134 H21 UNL 1 3.872 4.469 -4.376 1.00 0.00 H HETATM 135 H22 UNL 1 7.265 2.817 -2.632 1.00 0.00 H HETATM 136 H23 UNL 1 7.378 4.313 -4.577 1.00 0.00 H HETATM 137 H24 UNL 1 6.882 2.897 -5.649 1.00 0.00 H HETATM 138 H25 UNL 1 8.405 2.879 -4.734 1.00 0.00 H HETATM 139 H26 UNL 1 6.256 0.927 -4.783 1.00 0.00 H HETATM 140 H27 UNL 1 7.820 -1.064 -1.522 1.00 0.00 H HETATM 141 H28 UNL 1 9.069 1.469 -2.736 1.00 0.00 H HETATM 142 H29 UNL 1 10.255 -1.271 -2.843 1.00 0.00 H HETATM 143 H30 UNL 1 10.387 0.144 -3.907 1.00 0.00 H HETATM 144 H31 UNL 1 8.880 -0.895 -3.961 1.00 0.00 H HETATM 145 H32 UNL 1 10.078 -0.570 -0.631 1.00 0.00 H HETATM 146 H33 UNL 1 11.072 0.664 -1.428 1.00 0.00 H HETATM 147 H34 UNL 1 9.766 1.225 -0.334 1.00 0.00 H HETATM 148 H35 UNL 1 6.393 1.402 -0.903 1.00 0.00 H HETATM 149 H36 UNL 1 6.692 -1.308 -0.183 1.00 0.00 H HETATM 150 H37 UNL 1 8.554 0.173 1.395 1.00 0.00 H HETATM 151 H38 UNL 1 8.040 -1.481 3.139 1.00 0.00 H HETATM 152 H39 UNL 1 7.285 -2.034 5.023 1.00 0.00 H HETATM 153 H40 UNL 1 5.151 -2.986 6.234 1.00 0.00 H HETATM 154 H41 UNL 1 6.722 -3.792 6.610 1.00 0.00 H HETATM 155 H42 UNL 1 5.613 -4.573 5.445 1.00 0.00 H HETATM 156 H43 UNL 1 7.016 -4.639 4.064 1.00 0.00 H HETATM 157 H44 UNL 1 3.918 -3.184 4.792 1.00 0.00 H HETATM 158 H45 UNL 1 5.200 0.992 1.122 1.00 0.00 H HETATM 159 H46 UNL 1 3.934 -1.114 -0.178 1.00 0.00 H HETATM 160 H47 UNL 1 -0.091 -0.355 3.933 1.00 0.00 H HETATM 161 H48 UNL 1 -0.375 1.268 2.316 1.00 0.00 H HETATM 162 H49 UNL 1 1.289 0.688 2.156 1.00 0.00 H HETATM 163 H50 UNL 1 0.138 0.091 0.955 1.00 0.00 H HETATM 164 H51 UNL 1 -1.249 -2.323 2.082 1.00 0.00 H HETATM 165 H52 UNL 1 -2.822 -1.077 4.214 1.00 0.00 H HETATM 166 H53 UNL 1 -0.483 -5.114 6.083 1.00 0.00 H HETATM 167 H54 UNL 1 -4.023 -6.132 1.843 1.00 0.00 H HETATM 168 H55 UNL 1 -3.788 -8.307 -0.157 1.00 0.00 H HETATM 169 H56 UNL 1 -4.295 -9.537 0.977 1.00 0.00 H HETATM 170 H57 UNL 1 -5.014 -7.900 1.176 1.00 0.00 H HETATM 171 H58 UNL 1 -3.164 -8.139 3.844 1.00 0.00 H HETATM 172 H59 UNL 1 -1.448 -8.439 0.364 1.00 0.00 H HETATM 173 H60 UNL 1 -0.958 -10.684 1.000 1.00 0.00 H HETATM 174 H61 UNL 1 -2.709 -10.531 0.762 1.00 0.00 H HETATM 175 H62 UNL 1 -2.050 -10.565 2.433 1.00 0.00 H HETATM 176 H63 UNL 1 0.146 -8.827 1.935 1.00 0.00 H HETATM 177 H64 UNL 1 -1.420 -5.532 0.693 1.00 0.00 H HETATM 178 H65 UNL 1 -3.802 -4.860 -2.136 1.00 0.00 H HETATM 179 H66 UNL 1 -4.708 -6.799 -3.075 1.00 0.00 H HETATM 180 H67 UNL 1 -5.444 -7.376 -1.473 1.00 0.00 H HETATM 181 H68 UNL 1 -7.611 -2.695 -0.938 1.00 0.00 H HETATM 182 H69 UNL 1 -6.197 -0.043 -1.436 1.00 0.00 H HETATM 183 H70 UNL 1 -7.885 -0.338 -0.799 1.00 0.00 H HETATM 184 H71 UNL 1 -6.551 -0.329 0.368 1.00 0.00 H HETATM 185 H72 UNL 1 -4.511 -0.892 -0.691 1.00 0.00 H HETATM 186 H73 UNL 1 -1.819 -1.431 -2.742 1.00 0.00 H HETATM 187 H74 UNL 1 -1.637 -4.462 -2.651 1.00 0.00 H HETATM 188 H75 UNL 1 0.218 -2.474 -3.896 1.00 0.00 H HETATM 189 H76 UNL 1 -1.238 -3.021 -4.785 1.00 0.00 H HETATM 190 H77 UNL 1 -0.101 -4.262 -4.243 1.00 0.00 H HETATM 191 H78 UNL 1 -0.529 -3.979 -0.906 1.00 0.00 H HETATM 192 H79 UNL 1 -3.174 -3.382 -4.251 1.00 0.00 H HETATM 193 H80 UNL 1 -6.109 0.484 -4.764 1.00 0.00 H HETATM 194 H81 UNL 1 -5.064 1.575 0.513 1.00 0.00 H HETATM 195 H82 UNL 1 -1.420 2.586 0.098 1.00 0.00 H HETATM 196 H83 UNL 1 -4.045 3.458 -0.682 1.00 0.00 H HETATM 197 H84 UNL 1 -3.665 10.833 7.643 1.00 0.00 H CONECT 1 2 2 114 115 CONECT 2 3 111 CONECT 3 4 116 CONECT 4 5 5 6 CONECT 6 7 7 8 CONECT 7 117 118 CONECT 8 9 119 CONECT 9 10 10 11 CONECT 11 12 12 110 CONECT 12 13 120 CONECT 13 14 CONECT 14 15 110 110 CONECT 15 16 109 121 CONECT 16 17 122 123 CONECT 17 18 124 125 CONECT 18 19 101 108 CONECT 19 20 126 CONECT 20 21 21 22 CONECT 22 23 24 127 CONECT 23 128 129 130 CONECT 24 25 131 CONECT 25 26 26 27 CONECT 27 28 28 29 CONECT 28 132 133 CONECT 29 30 134 CONECT 30 31 31 32 CONECT 32 33 34 135 CONECT 33 136 137 138 CONECT 34 35 139 CONECT 35 36 36 37 CONECT 37 38 41 140 CONECT 38 39 40 141 CONECT 39 142 143 144 CONECT 40 145 146 147 CONECT 41 42 148 CONECT 42 43 54 149 CONECT 43 44 44 150 CONECT 44 45 151 CONECT 45 46 46 53 CONECT 46 47 50 CONECT 47 48 49 152 CONECT 48 153 154 155 CONECT 49 156 CONECT 50 51 51 157 CONECT 51 52 56 CONECT 52 53 53 CONECT 53 54 CONECT 54 55 158 CONECT 55 159 CONECT 56 57 57 58 CONECT 58 59 CONECT 59 60 61 160 CONECT 60 161 162 163 CONECT 61 62 103 164 CONECT 62 63 165 CONECT 63 64 64 65 CONECT 65 66 66 69 CONECT 66 67 166 CONECT 67 68 CONECT 68 69 69 70 CONECT 70 71 77 167 CONECT 71 72 73 74 CONECT 72 168 169 170 CONECT 73 171 CONECT 74 75 76 172 CONECT 75 173 174 175 CONECT 76 176 CONECT 77 78 177 CONECT 78 79 79 80 CONECT 80 81 84 178 CONECT 81 82 179 180 CONECT 82 83 CONECT 83 84 84 85 CONECT 85 86 86 88 CONECT 86 87 181 CONECT 87 182 183 184 CONECT 88 89 185 CONECT 89 90 90 91 CONECT 91 92 95 186 CONECT 92 93 94 187 CONECT 93 188 189 190 CONECT 94 191 CONECT 95 96 192 CONECT 96 97 97 98 CONECT 98 99 99 102 CONECT 99 100 193 CONECT 100 101 CONECT 101 102 102 CONECT 103 104 104 107 CONECT 104 105 CONECT 105 106 106 108 CONECT 106 107 194 CONECT 108 109 195 CONECT 109 196 CONECT 111 112 112 113 CONECT 113 197 END SMILES for HMDB0030517 (Thiopeptin Ba)C\C=C1/NC(=O)C(NC(=O)C2=CSC(=N2)C23CCC(NC2C2=CSC(=N2)C(NC(=S)C2=CSC(=N2)C(NC(=O)C2CSC1=N2)C(C)(O)C(C)O)C(C)OC(=O)C1=NC2=C(C=CC(NC(C(C)C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(C)C(=O)N3)C2O)C(=C1)C(C)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C(C)O INCHI for HMDB0030517 (Thiopeptin Ba)InChI=1S/C71H84N18O18S6/c1-14-37-63-82-43(22-109-63)59(100)88-52(70(13,106)34(12)92)66-84-45(24-112-66)62(108)87-48-33(11)107-68(105)40-19-36(31(9)90)35-15-16-38(50(93)49(35)78-40)77-46(25(2)3)60(101)75-28(6)54(95)72-26(4)53(94)73-29(7)56(97)89-71(69-85-44(23-113-69)58(99)86-47(32(10)91)61(102)80-37)18-17-39(79-51(71)41-20-111-65(48)81-41)64-83-42(21-110-64)57(98)74-27(5)55(96)76-30(8)67(103)104/h14-16,19-21,23-25,28-29,31-34,38-39,43,46-48,50-52,77,79,90-93,106H,4-5,8,17-18,22H2,1-3,6-7,9-13H3,(H,72,95)(H,73,94)(H,74,98)(H,75,101)(H,76,96)(H,80,102)(H,86,99)(H,87,108)(H,88,100)(H,89,97)(H,103,104)/b37-14- 3D Structure for HMDB0030517 (Thiopeptin Ba) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C71H84N18O18S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1669.926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1668.453522114 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-(propan-2-yl)-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[2-({2-[(11Z)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-37-isopropyl-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,54,57,60-undecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamido]prop-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 70606-90-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C1/NC(=O)C(NC(=O)C2=CSC(=N2)C23CCC(NC2C2=CSC(=N2)C(NC(=S)C2=CSC(=N2)C(NC(=O)C2CSC1=N2)C(C)(O)C(C)O)C(C)OC(=O)C1=NC2=C(C=CC(NC(C(C)C)C(=O)NC(C)C(=O)NC(=C)C(=O)NC(C)C(=O)N3)C2O)C(=C1)C(C)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H84N18O18S6/c1-14-37-63-82-43(22-109-63)59(100)88-52(70(13,106)34(12)92)66-84-45(24-112-66)62(108)87-48-33(11)107-68(105)40-19-36(31(9)90)35-15-16-38(50(93)49(35)78-40)77-46(25(2)3)60(101)75-28(6)54(95)72-26(4)53(94)73-29(7)56(97)89-71(69-85-44(23-113-69)58(99)86-47(32(10)91)61(102)80-37)18-17-39(79-51(71)41-20-111-65(48)81-41)64-83-42(21-110-64)57(98)74-27(5)55(96)76-30(8)67(103)104/h14-16,19-21,23-25,28-29,31-34,38-39,43,46-48,50-52,77,79,90-93,106H,4-5,8,17-18,22H2,1-3,6-7,9-13H3,(H,72,95)(H,73,94)(H,74,98)(H,75,101)(H,76,96)(H,80,102)(H,86,99)(H,87,108)(H,88,100)(H,89,97)(H,103,104)/b37-14- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XLCGNZQPUQXSOY-ASKSIGGCSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB002389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 16143525 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
