Showing NP-Card for Everninomicin. Sch 27899. (NP0030541)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:52:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:58:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030541 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Everninomicin. Sch 27899. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Everninomicin. Sch 27899. is found in Micromonospora carbonacea. Everninomicin. Sch 27899. was first documented in 1997 (Chan, T. -M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030541 (Everninomicin. Sch 27899.)
Mrv1652306192123523D
208220 0 0 0 0 999 V2000
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98192 1 0 0 0 0
98193 1 0 0 0 0
100195 1 0 0 0 0
100196 1 0 0 0 0
100197 1 0 0 0 0
70172 1 1 0 0 0
80182 1 6 0 0 0
77178 1 1 0 0 0
71173 1 0 0 0 0
71174 1 0 0 0 0
64167 1 1 0 0 0
62165 1 6 0 0 0
61163 1 0 0 0 0
61164 1 0 0 0 0
102198 1 6 0 0 0
103199 1 0 0 0 0
103200 1 0 0 0 0
103201 1 0 0 0 0
63166 1 0 0 0 0
73175 1 0 0 0 0
73176 1 0 0 0 0
73177 1 0 0 0 0
81183 1 0 0 0 0
81184 1 0 0 0 0
81185 1 0 0 0 0
79179 1 0 0 0 0
79180 1 0 0 0 0
79181 1 0 0 0 0
48149 1 0 0 0 0
48150 1 0 0 0 0
48151 1 0 0 0 0
M CHG 2 74 1 76 -1
M END
3D MOL for NP0030541 (Everninomicin. Sch 27899.)
RDKit 3D
208220 0 0 0 0 0 0 0 0999 V2000
4.4046 0.0389 1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -0.5525 1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9256 2.3241 -5.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 2.9751 -3.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7131 2.0442 -2.9974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 2.6598 -1.8216 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5493 1.5654 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 3.6497 -2.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7499 5.6568 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 4.0955 -4.3691 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3215 3.5426 -5.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5687 1.6813 -2.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -0.6714 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2226 0.9430 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2961 -2.4717 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9858 -2.9334 -6.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 0.2747 -6.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5634 2.0495 -7.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2891 2.3855 -8.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 0.4359 -4.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 3.4529 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 3.1344 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 1.0334 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3046 0.8169 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5845 1.5025 -4.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4013 1.5073 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
43 4 1 0
41 38 1 0
38 6 1 0
6 5 1 0
5 4 1 0
21 23 2 0
41 42 1 0
23 24 1 0
38 39 1 0
6 7 1 0
24 26 2 0
4 3 1 0
26 27 1 0
3 2 1 0
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2 1 1 0
21 22 1 0
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27 28 1 0
24 25 1 0
33 29 1 0
60 59 1 1
60105 1 0
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8 7 1 0
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14 15 1 0
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16 29 1 0
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66101 1 0
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8 9 1 0
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52110 1 0
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49 47 1 0
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46 45 1 0
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45110 1 0
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31 32 1 0
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33 32 1 0
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29 30 1 0
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36 35 1 0
85 84 1 0
16 17 1 0
85 86 2 0
56 55 1 0
97 98 1 0
106108 1 0
99100 1 0
108 54 1 0
68 69 1 0
54 55 1 0
66 65 1 0
54 53 1 0
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35 11 1 0
108109 1 0
17 18 1 0
56 57 1 0
11 10 1 0
70 71 1 0
82 80 1 0
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72 71 1 0
45 44 1 0
64 62 1 0
18 20 1 0
49 50 1 0
10 9 1 0
64102 1 0
62 61 1 0
61 60 1 0
60104 1 0
104102 1 0
18 19 2 0
102103 1 0
110111 1 0
62 63 1 0
20 21 1 0
77 78 1 0
106107 1 1
72 73 1 0
72 74 1 1
80 81 1 0
50 51 1 0
78 79 1 0
58 59 1 0
106105 1 0
43 41 1 0
47 48 1 0
36 37 1 0
8 36 1 0
11 12 1 0
13 14 1 6
20 27 2 0
74 76 1 0
74 75 2 0
13 12 1 0
13 34 1 0
83 84 1 0
70 69 1 0
64 65 1 0
43 44 1 0
15123 1 0
15124 1 0
16125 1 1
8119 1 1
36138 1 6
35137 1 6
11122 1 6
10120 1 0
10121 1 0
37139 1 0
33136 1 1
29133 1 6
31134 1 0
31135 1 0
23129 1 0
26131 1 0
22126 1 0
22127 1 0
22128 1 0
28132 1 0
25130 1 0
52156 1 1
49152 1 6
47148 1 1
45147 1 1
110207 1 6
56158 1 1
108205 1 6
54157 1 1
109206 1 0
57159 1 0
57160 1 0
57161 1 0
43146 1 6
111208 1 0
107202 1 0
107203 1 0
107204 1 0
51153 1 0
51154 1 0
51155 1 0
41144 1 6
38140 1 1
6118 1 1
4117 1 1
42145 1 0
3115 1 0
3116 1 0
1112 1 0
1113 1 0
1114 1 0
40141 1 0
40142 1 0
40143 1 0
58162 1 6
83186 1 6
68171 1 1
67169 1 0
67170 1 0
66168 1 1
99194 1 1
93190 1 0
89187 1 0
89188 1 0
89189 1 0
98191 1 0
98192 1 0
98193 1 0
100195 1 0
100196 1 0
100197 1 0
70172 1 1
80182 1 6
77178 1 1
71173 1 0
71174 1 0
64167 1 1
62165 1 6
61163 1 0
61164 1 0
102198 1 6
103199 1 0
103200 1 0
103201 1 0
63166 1 0
73175 1 0
73176 1 0
73177 1 0
81183 1 0
81184 1 0
81185 1 0
79179 1 0
79180 1 0
79181 1 0
48149 1 0
48150 1 0
48151 1 0
M CHG 2 74 1 76 -1
M END
3D SDF for NP0030541 (Everninomicin. Sch 27899.)
Mrv1652306192123523D
208220 0 0 0 0 999 V2000
4.4046 0.0389 1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -0.5525 1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6405 -0.9671 -0.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9926 -1.6165 -0.4518 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1089 -2.8015 0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6160 -3.9613 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6180 -4.5734 -1.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4924 -5.0267 -0.3556 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8180 -6.2497 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 -6.6900 1.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5098 -7.0440 0.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3619 -7.1419 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 -5.9243 0.9415 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3925 -6.2535 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4805 -5.1355 0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8198 -4.3558 1.3710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4860 -3.1165 1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 74 1 76 -1
M END
> <DATABASE_ID>
NP0030541
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(O[H])=C(C(=O)O[C@@]2([H])C([H])([H])O[C@]3(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]8([H])O[C@]9(O[C@]8(C([H])([H])[H])[C@]7([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C8=C(OC([H])([H])[H])C(Cl)=C(O[H])C(Cl)=C8C([H])([H])[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C8([H])[H])C7([H])[H])[C@]([H])(O[H])C9([H])[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]([H])(O[H])[C@]4([H])O3)[C@@]3([H])OC([H])([H])O[C@]23[H])C(=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36+,37-,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53-,55-,56+,57-,58+,59-,60+,63+,64+,65+,66+,67+,68-,69-,70+/m1/s1
> <INCHI_KEY>
UPADRKHAIMTUCC-CMCFSPNESA-N
> <FORMULA>
C70H97Cl2NO38
> <MOLECULAR_WEIGHT>
1631.42
> <EXACT_MASS>
1629.5065631
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
208
> <JCHEM_AVERAGE_POLARIZABILITY>
160.1376849753324
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3R,4S,6S)-6-{[(2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2S,3aR,3'aS,6S,7R,7'S,7aS,7'aR)-7'-(2,4-dihydroxy-6-methylbenzoyloxy)-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyloxy)-2-methyloxan-4-yl]oxy}-3-methoxy-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
3.03
> <JCHEM_LOGP>
4.949123650333329
> <ALOGPS_LOGS>
-3.58
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.696244384949418
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.820489448799047
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3027711935394235
> <JCHEM_POLAR_SURFACE_AREA>
479.1000000000001
> <JCHEM_REFRACTIVITY>
362.0083999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4S,6S)-6-{[(2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2S,3aR,3'aS,6S,7R,7'S,7aS,7'aR)-7'-(2,4-dihydroxy-6-methylbenzoyloxy)-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyloxy)-2-methyloxan-4-yl]oxy}-3-methoxy-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030541 (Everninomicin. Sch 27899.)
RDKit 3D
208220 0 0 0 0 0 0 0 0999 V2000
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M CHG 2 74 1 76 -1
M END
PDB for NP0030541 (Everninomicin. Sch 27899.)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 4.405 0.039 1.639 0.00 0.00 C+0 HETATM 2 O UNK 0 5.642 -0.553 1.268 0.00 0.00 O+0 HETATM 3 C UNK 0 5.641 -0.967 -0.105 0.00 0.00 C+0 HETATM 4 C UNK 0 6.993 -1.617 -0.452 0.00 0.00 C+0 HETATM 5 O UNK 0 7.109 -2.801 0.357 0.00 0.00 O+0 HETATM 6 C UNK 0 7.616 -3.961 -0.299 0.00 0.00 C+0 HETATM 7 O UNK 0 6.618 -4.573 -1.106 0.00 0.00 O+0 HETATM 8 C UNK 0 5.492 -5.027 -0.356 0.00 0.00 C+0 HETATM 9 O UNK 0 5.818 -6.250 0.306 0.00 0.00 O+0 HETATM 10 C UNK 0 4.738 -6.690 1.125 0.00 0.00 C+0 HETATM 11 C UNK 0 3.510 -7.044 0.285 0.00 0.00 C+0 HETATM 12 O UNK 0 2.362 -7.142 1.135 0.00 0.00 O+0 HETATM 13 C UNK 0 1.623 -5.924 0.942 0.00 0.00 C+0 HETATM 14 O UNK 0 0.393 -6.253 0.283 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.481 -5.136 0.082 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.820 -4.356 1.371 0.00 0.00 C+0 HETATM 17 O UNK 0 -1.486 -3.116 1.056 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.786 -3.241 0.681 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.418 -4.278 0.589 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.297 -1.904 0.327 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.829 -1.241 -0.829 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.800 -1.851 -1.739 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.318 0.044 -1.112 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.282 0.622 -0.288 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.752 1.878 -0.533 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.771 -0.048 0.826 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.255 -1.300 1.150 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.657 -1.907 2.308 0.00 0.00 O+0 HETATM 29 C UNK 0 0.498 -4.030 2.059 0.00 0.00 C+0 HETATM 30 O UNK 0 0.417 -3.492 3.380 0.00 0.00 O+0 HETATM 31 C UNK 0 1.697 -3.837 3.947 0.00 0.00 C+0 HETATM 32 O UNK 0 2.362 -4.798 3.102 0.00 0.00 O+0 HETATM 33 C UNK 0 1.288 -5.287 2.291 0.00 0.00 C+0 HETATM 34 O UNK 0 2.400 -5.040 0.115 0.00 0.00 O+0 HETATM 35 C UNK 0 3.155 -5.956 -0.699 0.00 0.00 C+0 HETATM 36 C UNK 0 4.336 -5.250 -1.353 0.00 0.00 C+0 HETATM 37 O UNK 0 3.875 -4.001 -1.908 0.00 0.00 O+0 HETATM 38 C UNK 0 8.851 -3.582 -1.149 0.00 0.00 C+0 HETATM 39 O UNK 0 9.553 -4.686 -1.755 0.00 0.00 O+0 HETATM 40 C UNK 0 10.108 -5.596 -0.816 0.00 0.00 C+0 HETATM 41 C UNK 0 8.444 -2.602 -2.276 0.00 0.00 C+0 HETATM 42 O UNK 0 8.310 -3.306 -3.524 0.00 0.00 O+0 HETATM 43 C UNK 0 7.132 -1.854 -1.971 0.00 0.00 C+0 HETATM 44 O UNK 0 7.120 -0.578 -2.651 0.00 0.00 O+0 HETATM 45 C UNK 0 6.047 -0.487 -3.604 0.00 0.00 C+0 HETATM 46 O UNK 0 6.365 -1.150 -4.816 0.00 0.00 O+0 HETATM 47 C UNK 0 5.279 -1.133 -5.756 0.00 0.00 C+0 HETATM 48 C UNK 0 5.739 -1.900 -6.991 0.00 0.00 C+0 HETATM 49 C UNK 0 4.831 0.314 -6.095 0.00 0.00 C+0 HETATM 50 O UNK 0 5.900 0.957 -6.814 0.00 0.00 O+0 HETATM 51 C UNK 0 5.522 2.157 -7.474 0.00 0.00 C+0 HETATM 52 C UNK 0 4.488 1.031 -4.765 0.00 0.00 C+0 HETATM 53 O UNK 0 3.926 2.324 -5.034 0.00 0.00 O+0 HETATM 54 C UNK 0 3.361 2.975 -3.888 0.00 0.00 C+0 HETATM 55 O UNK 0 2.713 2.044 -2.997 0.00 0.00 O+0 HETATM 56 C UNK 0 2.167 2.660 -1.822 0.00 0.00 C+0 HETATM 57 C UNK 0 1.549 1.565 -0.961 0.00 0.00 C+0 HETATM 58 C UNK 0 1.122 3.650 -2.291 0.00 0.00 C+0 HETATM 59 O UNK 0 0.384 4.391 -1.339 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.225 5.417 -2.165 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.648 4.999 -2.539 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.481 4.781 -1.277 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.596 3.373 -1.017 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.913 5.537 -0.053 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.992 5.733 0.870 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.905 4.910 2.037 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.293 4.816 2.653 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.310 3.903 3.882 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.688 3.699 4.216 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.994 3.852 5.595 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.176 5.332 5.951 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.470 5.574 6.743 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.618 7.059 7.102 0.00 0.00 C+0 HETATM 74 N UNK 0 -7.404 4.831 8.080 0.00 0.00 N+1 HETATM 75 O UNK 0 -8.472 4.482 8.602 0.00 0.00 O+0 HETATM 76 O UNK 0 -6.286 4.680 8.595 0.00 0.00 O-1 HETATM 77 C UNK 0 -8.668 5.037 5.923 0.00 0.00 C+0 HETATM 78 O UNK 0 -8.892 5.959 4.828 0.00 0.00 O+0 HETATM 79 C UNK 0 -10.170 5.820 4.217 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.361 3.627 5.354 0.00 0.00 C+0 HETATM 81 C UNK 0 -9.472 2.637 5.695 0.00 0.00 C+0 HETATM 82 O UNK 0 -7.158 3.091 5.909 0.00 0.00 O+0 HETATM 83 C UNK 0 -3.636 2.546 3.582 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.413 1.815 4.810 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.007 0.599 4.922 0.00 0.00 C+0 HETATM 86 O UNK 0 -4.788 0.066 4.152 0.00 0.00 O+0 HETATM 87 C UNK 0 -3.438 -0.083 6.102 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.467 -1.099 5.941 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.013 -1.565 4.581 0.00 0.00 C+0 HETATM 90 C UNK 0 -1.911 -1.679 7.102 0.00 0.00 C+0 HETATM 91 Cl UNK 0 -0.698 -2.915 6.972 0.00 0.00 Cl+0 HETATM 92 C UNK 0 -2.313 -1.256 8.377 0.00 0.00 C+0 HETATM 93 O UNK 0 -1.735 -1.821 9.489 0.00 0.00 O+0 HETATM 94 C UNK 0 -3.292 -0.269 8.516 0.00 0.00 C+0 HETATM 95 Cl UNK 0 -3.747 0.242 10.107 0.00 0.00 Cl+0 HETATM 96 C UNK 0 -3.880 0.297 7.379 0.00 0.00 C+0 HETATM 97 O UNK 0 -4.841 1.263 7.519 0.00 0.00 O+0 HETATM 98 C UNK 0 -6.144 0.673 7.604 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.274 2.812 2.914 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.535 1.541 2.523 0.00 0.00 C+0 HETATM 101 O UNK 0 -2.456 3.590 1.726 0.00 0.00 O+0 HETATM 102 C UNK 0 -1.310 6.859 -0.551 0.00 0.00 C+0 HETATM 103 C UNK 0 -0.791 7.715 0.599 0.00 0.00 C+0 HETATM 104 O UNK 0 -0.215 6.658 -1.462 0.00 0.00 O+0 HETATM 105 O UNK 0 0.557 5.546 -3.390 0.00 0.00 O+0 HETATM 106 C UNK 0 1.734 4.748 -3.132 0.00 0.00 C+0 HETATM 107 C UNK 0 2.750 5.657 -2.410 0.00 0.00 C+0 HETATM 108 C UNK 0 2.370 4.096 -4.369 0.00 0.00 C+0 HETATM 109 O UNK 0 1.321 3.543 -5.191 0.00 0.00 O+0 HETATM 110 C UNK 0 5.744 1.006 -3.866 0.00 0.00 C+0 HETATM 111 O UNK 0 5.569 1.681 -2.609 0.00 0.00 O+0 HETATM 112 H UNK 0 3.583 -0.671 1.504 0.00 0.00 H+0 HETATM 113 H UNK 0 4.223 0.943 1.050 0.00 0.00 H+0 HETATM 114 H UNK 0 4.457 0.316 2.695 0.00 0.00 H+0 HETATM 115 H UNK 0 5.453 -0.089 -0.725 0.00 0.00 H+0 HETATM 116 H UNK 0 4.831 -1.692 -0.251 0.00 0.00 H+0 HETATM 117 H UNK 0 7.786 -0.936 -0.117 0.00 0.00 H+0 HETATM 118 H UNK 0 7.911 -4.669 0.483 0.00 0.00 H+0 HETATM 119 H UNK 0 5.198 -4.263 0.376 0.00 0.00 H+0 HETATM 120 H UNK 0 5.068 -7.577 1.676 0.00 0.00 H+0 HETATM 121 H UNK 0 4.517 -5.931 1.884 0.00 0.00 H+0 HETATM 122 H UNK 0 3.680 -7.995 -0.232 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.396 -5.523 -0.377 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.037 -4.467 -0.667 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.443 -4.950 2.052 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.037 -2.899 -1.949 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.767 -1.333 -2.704 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.807 -1.785 -1.284 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.954 0.587 -1.981 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.104 2.338 -1.109 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.527 0.426 1.446 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.025 -1.219 2.907 0.00 0.00 H+0 HETATM 133 H UNK 0 1.054 -3.287 1.469 0.00 0.00 H+0 HETATM 134 H UNK 0 1.545 -4.267 4.941 0.00 0.00 H+0 HETATM 135 H UNK 0 2.317 -2.939 4.024 0.00 0.00 H+0 HETATM 136 H UNK 0 0.728 -6.006 2.907 0.00 0.00 H+0 HETATM 137 H UNK 0 2.466 -6.319 -1.474 0.00 0.00 H+0 HETATM 138 H UNK 0 4.705 -5.861 -2.186 0.00 0.00 H+0 HETATM 139 H UNK 0 3.241 -3.642 -1.258 0.00 0.00 H+0 HETATM 140 H UNK 0 9.553 -3.046 -0.495 0.00 0.00 H+0 HETATM 141 H UNK 0 10.772 -6.277 -1.355 0.00 0.00 H+0 HETATM 142 H UNK 0 9.321 -6.193 -0.348 0.00 0.00 H+0 HETATM 143 H UNK 0 10.692 -5.069 -0.057 0.00 0.00 H+0 HETATM 144 H UNK 0 9.262 -1.889 -2.435 0.00 0.00 H+0 HETATM 145 H UNK 0 8.865 -4.107 -3.429 0.00 0.00 H+0 HETATM 146 H UNK 0 6.296 -2.472 -2.321 0.00 0.00 H+0 HETATM 147 H UNK 0 5.154 -0.942 -3.150 0.00 0.00 H+0 HETATM 148 H UNK 0 4.437 -1.679 -5.309 0.00 0.00 H+0 HETATM 149 H UNK 0 6.651 -1.467 -7.416 0.00 0.00 H+0 HETATM 150 H UNK 0 4.962 -1.918 -7.760 0.00 0.00 H+0 HETATM 151 H UNK 0 5.986 -2.933 -6.722 0.00 0.00 H+0 HETATM 152 H UNK 0 3.947 0.275 -6.745 0.00 0.00 H+0 HETATM 153 H UNK 0 5.492 2.990 -6.769 0.00 0.00 H+0 HETATM 154 H UNK 0 4.563 2.050 -7.989 0.00 0.00 H+0 HETATM 155 H UNK 0 6.289 2.385 -8.219 0.00 0.00 H+0 HETATM 156 H UNK 0 3.694 0.436 -4.295 0.00 0.00 H+0 HETATM 157 H UNK 0 4.190 3.453 -3.357 0.00 0.00 H+0 HETATM 158 H UNK 0 2.966 3.134 -1.241 0.00 0.00 H+0 HETATM 159 H UNK 0 0.760 1.033 -1.503 0.00 0.00 H+0 HETATM 160 H UNK 0 2.305 0.817 -0.699 0.00 0.00 H+0 HETATM 161 H UNK 0 1.127 1.975 -0.038 0.00 0.00 H+0 HETATM 162 H UNK 0 0.387 3.083 -2.884 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.098 5.805 -3.134 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.650 4.102 -3.168 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.507 5.115 -1.473 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.579 3.271 -0.037 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.112 4.960 0.425 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.198 5.389 2.725 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.671 5.814 2.910 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.999 4.430 1.905 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.785 4.404 4.707 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.185 3.428 6.197 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.291 5.684 6.497 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.191 5.936 5.033 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.557 7.247 7.636 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.609 7.693 6.209 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.800 7.398 7.748 0.00 0.00 H+0 HETATM 178 H UNK 0 -9.583 5.036 6.530 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.269 6.599 3.456 0.00 0.00 H+0 HETATM 180 H UNK 0 -10.266 4.848 3.725 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.967 5.953 4.955 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.261 3.655 4.262 0.00 0.00 H+0 HETATM 183 H UNK 0 -9.566 2.507 6.779 0.00 0.00 H+0 HETATM 184 H UNK 0 -9.239 1.649 5.283 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.438 2.960 5.296 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.283 1.988 2.896 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.939 -1.386 4.465 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.505 -1.043 3.760 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.228 -2.631 4.453 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.134 -1.412 10.280 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.494 0.387 6.607 0.00 0.00 H+0 HETATM 192 H UNK 0 -6.168 -0.197 8.269 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.827 1.423 8.011 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.617 3.358 3.606 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.233 0.971 3.405 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.633 1.786 1.952 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.148 0.905 1.882 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.077 7.443 -1.076 0.00 0.00 H+0 HETATM 199 H UNK 0 0.000 7.191 1.147 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.347 8.641 0.216 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.589 7.978 1.300 0.00 0.00 H+0 HETATM 202 H UNK 0 2.337 6.104 -1.500 0.00 0.00 H+0 HETATM 203 H UNK 0 3.024 6.496 -3.060 0.00 0.00 H+0 HETATM 204 H UNK 0 3.669 5.139 -2.126 0.00 0.00 H+0 HETATM 205 H UNK 0 2.893 4.824 -4.998 0.00 0.00 H+0 HETATM 206 H UNK 0 0.708 4.279 -5.372 0.00 0.00 H+0 HETATM 207 H UNK 0 6.585 1.502 -4.365 0.00 0.00 H+0 HETATM 208 H UNK 0 6.401 1.507 -2.127 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 3 1 CONECT 3 4 2 115 116 CONECT 4 43 5 3 117 CONECT 5 6 4 CONECT 6 38 5 7 118 CONECT 7 6 8 CONECT 8 7 9 36 119 CONECT 9 8 10 CONECT 10 11 9 120 121 CONECT 11 35 10 12 122 CONECT 12 11 13 CONECT 13 33 14 12 34 CONECT 14 15 13 CONECT 15 14 16 123 124 CONECT 16 15 29 17 125 CONECT 17 16 18 CONECT 18 17 20 19 CONECT 19 18 CONECT 20 18 21 27 CONECT 21 23 22 20 CONECT 22 21 126 127 128 CONECT 23 21 24 129 CONECT 24 23 26 25 CONECT 25 24 130 CONECT 26 24 27 131 CONECT 27 26 28 20 CONECT 28 27 132 CONECT 29 33 16 30 133 CONECT 30 31 29 CONECT 31 30 32 134 135 CONECT 32 31 33 CONECT 33 29 13 32 136 CONECT 34 35 13 CONECT 35 34 36 11 137 CONECT 36 35 37 8 138 CONECT 37 36 139 CONECT 38 41 6 39 140 CONECT 39 38 40 CONECT 40 39 141 142 143 CONECT 41 38 42 43 144 CONECT 42 41 145 CONECT 43 4 41 44 146 CONECT 44 45 43 CONECT 45 46 110 44 147 CONECT 46 47 45 CONECT 47 49 46 48 148 CONECT 48 47 149 150 151 CONECT 49 52 47 50 152 CONECT 50 49 51 CONECT 51 50 153 154 155 CONECT 52 49 110 53 156 CONECT 53 52 54 CONECT 54 108 55 53 157 CONECT 55 56 54 CONECT 56 58 55 57 158 CONECT 57 56 159 160 161 CONECT 58 106 56 59 162 CONECT 59 60 58 CONECT 60 59 105 61 104 CONECT 61 62 60 163 164 CONECT 62 64 61 63 165 CONECT 63 62 166 CONECT 64 62 102 65 167 CONECT 65 66 64 CONECT 66 67 101 65 168 CONECT 67 68 66 169 170 CONECT 68 83 67 69 171 CONECT 69 68 70 CONECT 70 82 71 69 172 CONECT 71 70 72 173 174 CONECT 72 77 71 73 74 CONECT 73 72 175 176 177 CONECT 74 72 76 75 CONECT 75 74 CONECT 76 74 CONECT 77 80 72 78 178 CONECT 78 77 79 CONECT 79 78 179 180 181 CONECT 80 82 77 81 182 CONECT 81 80 183 184 185 CONECT 82 70 80 CONECT 83 68 99 84 186 CONECT 84 85 83 CONECT 85 87 84 86 CONECT 86 85 CONECT 87 88 96 85 CONECT 88 90 87 89 CONECT 89 88 187 188 189 CONECT 90 92 88 91 CONECT 91 90 CONECT 92 90 94 93 CONECT 93 92 190 CONECT 94 96 92 95 CONECT 95 94 CONECT 96 87 94 97 CONECT 97 96 98 CONECT 98 97 191 192 193 CONECT 99 83 101 100 194 CONECT 100 99 195 196 197 CONECT 101 66 99 CONECT 102 64 104 103 198 CONECT 103 102 199 200 201 CONECT 104 60 102 CONECT 105 60 106 CONECT 106 58 108 107 105 CONECT 107 106 202 203 204 CONECT 108 106 54 109 205 CONECT 109 108 206 CONECT 110 52 45 111 207 CONECT 111 110 208 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 3 CONECT 116 3 CONECT 117 4 CONECT 118 6 CONECT 119 8 CONECT 120 10 CONECT 121 10 CONECT 122 11 CONECT 123 15 CONECT 124 15 CONECT 125 16 CONECT 126 22 CONECT 127 22 CONECT 128 22 CONECT 129 23 CONECT 130 25 CONECT 131 26 CONECT 132 28 CONECT 133 29 CONECT 134 31 CONECT 135 31 CONECT 136 33 CONECT 137 35 CONECT 138 36 CONECT 139 37 CONECT 140 38 CONECT 141 40 CONECT 142 40 CONECT 143 40 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 45 CONECT 148 47 CONECT 149 48 CONECT 150 48 CONECT 151 48 CONECT 152 49 CONECT 153 51 CONECT 154 51 CONECT 155 51 CONECT 156 52 CONECT 157 54 CONECT 158 56 CONECT 159 57 CONECT 160 57 CONECT 161 57 CONECT 162 58 CONECT 163 61 CONECT 164 61 CONECT 165 62 CONECT 166 63 CONECT 167 64 CONECT 168 66 CONECT 169 67 CONECT 170 67 CONECT 171 68 CONECT 172 70 CONECT 173 71 CONECT 174 71 CONECT 175 73 CONECT 176 73 CONECT 177 73 CONECT 178 77 CONECT 179 79 CONECT 180 79 CONECT 181 79 CONECT 182 80 CONECT 183 81 CONECT 184 81 CONECT 185 81 CONECT 186 83 CONECT 187 89 CONECT 188 89 CONECT 189 89 CONECT 190 93 CONECT 191 98 CONECT 192 98 CONECT 193 98 CONECT 194 99 CONECT 195 100 CONECT 196 100 CONECT 197 100 CONECT 198 102 CONECT 199 103 CONECT 200 103 CONECT 201 103 CONECT 202 107 CONECT 203 107 CONECT 204 107 CONECT 205 108 CONECT 206 109 CONECT 207 110 CONECT 208 111 MASTER 0 0 0 0 0 0 0 0 208 0 440 0 END SMILES for NP0030541 (Everninomicin. Sch 27899.)[H]OC1=C([H])C(O[H])=C(C(=O)O[C@@]2([H])C([H])([H])O[C@]3(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]8([H])O[C@]9(O[C@]8(C([H])([H])[H])[C@]7([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C8=C(OC([H])([H])[H])C(Cl)=C(O[H])C(Cl)=C8C([H])([H])[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C8([H])[H])C7([H])[H])[C@]([H])(O[H])C9([H])[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]([H])(O[H])[C@]4([H])O3)[C@@]3([H])OC([H])([H])O[C@]23[H])C(=C1[H])C([H])([H])[H] INCHI for NP0030541 (Everninomicin. Sch 27899.)InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36+,37-,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53-,55-,56+,57-,58+,59-,60+,63+,64+,65+,66+,67+,68-,69-,70+/m1/s1 3D Structure for NP0030541 (Everninomicin. Sch 27899.) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H97Cl2NO38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1631.4200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1629.50656 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3R,4S,6S)-6-{[(2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2S,3aR,3'aS,6S,7R,7'S,7aS,7'aR)-7'-(2,4-dihydroxy-6-methylbenzoyloxy)-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyloxy)-2-methyloxan-4-yl]oxy}-3-methoxy-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3R,4S,6S)-6-{[(2R,3R,4R,6S)-6-[(2R,3aR,4R,4'R,5'S,6S,6'R,7S,7aR)-6-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5S,6S)-6-[(2S,3aR,3'aS,6S,7R,7'S,7aS,7'aR)-7'-(2,4-dihydroxy-6-methylbenzoyloxy)-octahydro-2'H,3aH-2,4'-spirobi[[1,3]dioxolo[4,5-c]pyran]-7-oloxy]-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy}-4,6',7a-trimethyl-tetrahydrospiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4',7-dioloxy]-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyloxy)-2-methyloxan-4-yl]oxy}-3-methoxy-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C(O[H])=C(C(=O)O[C@@]2([H])C([H])([H])O[C@]3(O[C@]4([H])C([H])([H])O[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])OC([H])([H])[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]8([H])O[C@]9(O[C@]8(C([H])([H])[H])[C@]7([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C8=C(OC([H])([H])[H])C(Cl)=C(O[H])C(Cl)=C8C([H])([H])[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([N+]([O-])=O)(C([H])([H])[H])C8([H])[H])C7([H])[H])[C@]([H])(O[H])C9([H])[H])[C@@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])OC([H])([H])[H])[C@]([H])(O[H])[C@]4([H])O3)[C@@]3([H])OC([H])([H])O[C@]23[H])C(=C1[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/t26-,27-,28-,29+,30-,33-,34-,35-,36+,37-,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53-,55-,56+,57-,58+,59-,60+,63+,64+,65+,66+,67+,68-,69-,70+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UPADRKHAIMTUCC-CMCFSPNESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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