Showing NP-Card for Sch 58773 (NP0004398)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:52:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004398 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sch 58773 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (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-[(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-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]-4-{[(2S,4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy}-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Sch 58773 is found in Micromonospora and Micromonospora carbonacea. Sch 58773 was first documented in 2002 (PMID: 12444681). Based on a literature review very few articles have been published on (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-[(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-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]-4-{[(2S,4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy}-2-methyloxan-3-yl 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004398 (Sch 58773)
Mrv1652307012117523D
205217 0 0 0 0 999 V2000
6.6806 -2.7199 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8283 -3.4351 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.3792 -1.6201 -1.6846 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.9541 -0.1470 -2.3152 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.6041 1.2237 -1.5101 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1921 2.1682 -2.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2707 1.5415 -3.0639 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3179 1.2746 -2.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3772 0.4637 -2.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9322 0.0750 -1.2551 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9394 1.0255 -1.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1654 0.5501 -1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0
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27 20 1 0 0 0 0
33 29 1 0 0 0 0
100 66 1 0 0 0 0
81 70 1 0 0 0 0
95 86 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
3114 1 0 0 0 0
3115 1 0 0 0 0
4116 1 1 0 0 0
6117 1 1 0 0 0
8118 1 1 0 0 0
10119 1 0 0 0 0
10120 1 0 0 0 0
11121 1 1 0 0 0
15122 1 0 0 0 0
15123 1 0 0 0 0
16124 1 6 0 0 0
22125 1 0 0 0 0
22126 1 0 0 0 0
22127 1 0 0 0 0
23128 1 0 0 0 0
25129 1 0 0 0 0
26130 1 0 0 0 0
28131 1 0 0 0 0
29132 1 1 0 0 0
31133 1 0 0 0 0
31134 1 0 0 0 0
33135 1 6 0 0 0
35136 1 6 0 0 0
36137 1 1 0 0 0
37138 1 0 0 0 0
38139 1 1 0 0 0
40140 1 0 0 0 0
40141 1 0 0 0 0
40142 1 0 0 0 0
41143 1 6 0 0 0
42144 1 0 0 0 0
43145 1 6 0 0 0
45146 1 6 0 0 0
47147 1 6 0 0 0
48148 1 0 0 0 0
48149 1 0 0 0 0
48150 1 0 0 0 0
49151 1 6 0 0 0
51152 1 0 0 0 0
51153 1 0 0 0 0
51154 1 0 0 0 0
52155 1 6 0 0 0
54156 1 6 0 0 0
56157 1 1 0 0 0
57158 1 0 0 0 0
57159 1 0 0 0 0
57160 1 0 0 0 0
58161 1 1 0 0 0
61162 1 0 0 0 0
61163 1 0 0 0 0
62164 1 1 0 0 0
63165 1 0 0 0 0
64166 1 6 0 0 0
66167 1 1 0 0 0
67168 1 0 0 0 0
67169 1 0 0 0 0
68170 1 6 0 0 0
70171 1 6 0 0 0
71172 1 0 0 0 0
71173 1 0 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
73176 1 0 0 0 0
77177 1 6 0 0 0
78178 1 0 0 0 0
79179 1 1 0 0 0
80180 1 0 0 0 0
80181 1 0 0 0 0
80182 1 0 0 0 0
82183 1 1 0 0 0
88184 1 0 0 0 0
88185 1 0 0 0 0
88186 1 0 0 0 0
92187 1 0 0 0 0
97188 1 0 0 0 0
97189 1 0 0 0 0
97190 1 0 0 0 0
98191 1 6 0 0 0
99192 1 0 0 0 0
99193 1 0 0 0 0
99194 1 0 0 0 0
101195 1 6 0 0 0
102196 1 0 0 0 0
102197 1 0 0 0 0
102198 1 0 0 0 0
106199 1 0 0 0 0
106200 1 0 0 0 0
106201 1 0 0 0 0
107202 1 6 0 0 0
108203 1 0 0 0 0
109204 1 1 0 0 0
110205 1 0 0 0 0
M CHG 2 74 1 76 -1
M END
3D MOL for NP0004398 (Sch 58773)
RDKit 3D
205217 0 0 0 0 0 0 0 0999 V2000
6.6806 -2.7199 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8283 -3.4351 -0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.6041 1.2237 -1.5101 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1921 2.1682 -2.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
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12.3179 1.2746 -2.0720 C 0 0 2 0 0 0 0 0 0 0 0 0
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14.9394 1.0255 -1.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1654 0.5501 -1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7219 -0.4890 -0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3564 0.1722 0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6529 0.1868 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4204 -0.5517 0.1859 O 0 0 0 0 0 0 0 0 0 0 0 0
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21.4712 -0.0470 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.9775 1.8949 -2.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3958 2.3693 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3324 1.7538 -0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1081 1.9672 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 2.2425 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5954 0.4127 -0.6737 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7191 0.0853 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3880 -3.1765 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7321 1.6726 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6593 2.1511 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0307 0.1241 -2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
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21.5414 0.2659 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5400 0.0021 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2217 -1.1451 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3041 1.4098 3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5091 3.9220 4.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5969 3.0443 4.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5412 1.5245 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3746 2.1426 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3979 2.7736 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 1.8049 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8931 2.3509 -2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4927 2.5284 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 2.2176 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7227 1.5878 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2813 3.3010 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 0.5555 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9391 -2.4305 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
13 12 1 6
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
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26 27 2 0
27 28 1 0
16 29 1 0
29 30 1 0
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31 32 1 0
32 33 1 0
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34 35 1 0
35 36 1 0
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6 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
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49 50 1 0
50 51 1 0
49 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
60 59 1 1
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61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
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74 75 2 0
74 76 1 0
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77 78 1 0
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79 80 1 0
79 81 1 0
68 82 1 0
82 83 1 0
83 84 1 0
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86 87 2 0
87 88 1 0
87 89 1 0
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91 92 1 0
91 93 1 0
93 94 1 0
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95 96 1 0
96 97 1 0
82 98 1 0
98 99 1 0
98100 1 0
64101 1 0
101102 1 0
101103 1 0
60104 1 0
104105 1 0
105106 1 6
105107 1 0
107108 1 0
52109 1 0
109110 1 0
43 4 1 0
109 45 1 0
36 8 1 0
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35 11 1 0
105 58 1 0
33 13 1 0
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27 20 1 0
33 29 1 0
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95 86 1 0
1111 1 0
1112 1 0
1113 1 0
3114 1 0
3115 1 0
4116 1 1
6117 1 1
8118 1 1
10119 1 0
10120 1 0
11121 1 1
15122 1 0
15123 1 0
16124 1 6
22125 1 0
22126 1 0
22127 1 0
23128 1 0
25129 1 0
26130 1 0
28131 1 0
29132 1 1
31133 1 0
31134 1 0
33135 1 6
35136 1 6
36137 1 1
37138 1 0
38139 1 1
40140 1 0
40141 1 0
40142 1 0
41143 1 6
42144 1 0
43145 1 6
45146 1 6
47147 1 6
48148 1 0
48149 1 0
48150 1 0
49151 1 6
51152 1 0
51153 1 0
51154 1 0
52155 1 6
54156 1 6
56157 1 1
57158 1 0
57159 1 0
57160 1 0
58161 1 1
61162 1 0
61163 1 0
62164 1 1
63165 1 0
64166 1 6
66167 1 1
67168 1 0
67169 1 0
68170 1 6
70171 1 6
71172 1 0
71173 1 0
73174 1 0
73175 1 0
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78178 1 0
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80180 1 0
80181 1 0
80182 1 0
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88186 1 0
92187 1 0
97188 1 0
97189 1 0
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99192 1 0
99193 1 0
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102196 1 0
102197 1 0
102198 1 0
106199 1 0
106200 1 0
106201 1 0
107202 1 6
108203 1 0
109204 1 1
110205 1 0
M CHG 2 74 1 76 -1
M END
3D SDF for NP0004398 (Sch 58773)
Mrv1652307012117523D
205217 0 0 0 0 999 V2000
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M END
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NP0004398
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NP-MRD
> <SMILES>
[H]OC1=C([H])C(=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(C(Cl)=C(O[H])C(Cl)=C8OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[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(O[H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H95Cl2NO38/c1-23-14-30(73)15-31(74)39(23)60(82)99-35-21-93-69(59-52(35)91-22-92-59)107-36-20-90-62(45(78)51(36)108-69)105-64-55(89-13)44(77)50(34(100-64)19-86-10)103-63-46(79)54(49(87-11)26(4)96-63)104-65-57(81)67(9)58(29(7)97-65)109-68(110-67)17-32(75)47(27(5)106-68)101-37-16-33(98-38-18-66(8,72(84)85)56(80)28(6)95-38)48(25(3)94-37)102-61(83)40-24(2)41(70)43(76)42(71)53(40)88-12/h14-15,25-29,32-38,44-52,54-59,62-65,73-81H,16-22H2,1-13H3/t25-,26-,27-,28+,29-,32-,33-,34-,35-,36+,37+,38+,44+,45-,46-,47-,48-,49+,50-,51-,52+,54-,55+,56+,57-,58-,59-,62+,63+,64+,65+,66+,67-,68-,69-/m1/s1
> <INCHI_KEY>
AROCVFBMTMCKDF-AOCCOJOLSA-N
> <FORMULA>
C69H95Cl2NO38
> <MOLECULAR_WEIGHT>
1617.39
> <EXACT_MASS>
1615.490913
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
205
> <JCHEM_AVERAGE_POLARIZABILITY>
162.72723947677588
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <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-[(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-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-hydroxy-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
2.77
> <JCHEM_LOGP>
4.37624450466667
> <ALOGPS_LOGS>
-3.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.696200536551457
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.820489390347061
> <JCHEM_PKA_STRONGEST_BASIC>
-3.689477453219844
> <JCHEM_POLAR_SURFACE_AREA>
490.1000000000001
> <JCHEM_REFRACTIVITY>
357.25719999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.22e-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-[(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-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-hydroxy-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004398 (Sch 58773)
RDKit 3D
205217 0 0 0 0 0 0 0 0999 V2000
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107202 1 6
108203 1 0
109204 1 1
110205 1 0
M CHG 2 74 1 76 -1
M END
PDB for NP0004398 (Sch 58773)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 6.681 -2.720 1.020 0.00 0.00 C+0 HETATM 2 O UNK 0 6.828 -3.435 -0.134 0.00 0.00 O+0 HETATM 3 C UNK 0 6.082 -3.029 -1.217 0.00 0.00 C+0 HETATM 4 C UNK 0 6.379 -1.620 -1.685 0.00 0.00 C+0 HETATM 5 O UNK 0 7.713 -1.482 -2.058 0.00 0.00 O+0 HETATM 6 C UNK 0 7.954 -0.147 -2.315 0.00 0.00 C+0 HETATM 7 O UNK 0 9.328 0.132 -2.295 0.00 0.00 O+0 HETATM 8 C UNK 0 9.604 1.224 -1.510 0.00 0.00 C+0 HETATM 9 O UNK 0 10.192 2.168 -2.378 0.00 0.00 O+0 HETATM 10 C UNK 0 11.271 1.542 -3.064 0.00 0.00 C+0 HETATM 11 C UNK 0 12.318 1.275 -2.072 0.00 0.00 C+0 HETATM 12 O UNK 0 13.377 0.464 -2.506 0.00 0.00 O+0 HETATM 13 C UNK 0 13.932 0.075 -1.255 0.00 0.00 C+0 HETATM 14 O UNK 0 14.939 1.026 -1.030 0.00 0.00 O+0 HETATM 15 C UNK 0 16.165 0.550 -1.514 0.00 0.00 C+0 HETATM 16 C UNK 0 16.722 -0.489 -0.502 0.00 0.00 C+0 HETATM 17 O UNK 0 17.356 0.172 0.537 0.00 0.00 O+0 HETATM 18 C UNK 0 18.653 0.187 0.921 0.00 0.00 C+0 HETATM 19 O UNK 0 19.420 -0.552 0.186 0.00 0.00 O+0 HETATM 20 C UNK 0 19.255 0.912 2.018 0.00 0.00 C+0 HETATM 21 C UNK 0 20.624 0.805 2.257 0.00 0.00 C+0 HETATM 22 C UNK 0 21.471 -0.047 1.414 0.00 0.00 C+0 HETATM 23 C UNK 0 21.237 1.496 3.305 0.00 0.00 C+0 HETATM 24 C UNK 0 20.514 2.295 4.129 0.00 0.00 C+0 HETATM 25 O UNK 0 21.148 2.976 5.174 0.00 0.00 O+0 HETATM 26 C UNK 0 19.153 2.423 3.921 0.00 0.00 C+0 HETATM 27 C UNK 0 18.532 1.724 2.859 0.00 0.00 C+0 HETATM 28 O UNK 0 17.185 1.880 2.692 0.00 0.00 O+0 HETATM 29 C UNK 0 15.565 -1.328 -0.118 0.00 0.00 C+0 HETATM 30 O UNK 0 15.790 -2.701 -0.103 0.00 0.00 O+0 HETATM 31 C UNK 0 14.586 -3.301 -0.475 0.00 0.00 C+0 HETATM 32 O UNK 0 13.703 -2.293 -0.822 0.00 0.00 O+0 HETATM 33 C UNK 0 14.551 -1.266 -1.261 0.00 0.00 C+0 HETATM 34 O UNK 0 12.932 0.137 -0.311 0.00 0.00 O+0 HETATM 35 C UNK 0 11.766 0.256 -1.059 0.00 0.00 C+0 HETATM 36 C UNK 0 10.606 0.874 -0.395 0.00 0.00 C+0 HETATM 37 O UNK 0 10.951 2.040 0.281 0.00 0.00 O+0 HETATM 38 C UNK 0 7.385 0.166 -3.694 0.00 0.00 C+0 HETATM 39 O UNK 0 8.380 -0.171 -4.641 0.00 0.00 O+0 HETATM 40 C UNK 0 8.703 0.894 -5.449 0.00 0.00 C+0 HETATM 41 C UNK 0 6.194 -0.691 -3.943 0.00 0.00 C+0 HETATM 42 O UNK 0 6.645 -1.874 -4.570 0.00 0.00 O+0 HETATM 43 C UNK 0 5.429 -1.143 -2.732 0.00 0.00 C+0 HETATM 44 O UNK 0 4.616 -0.181 -2.157 0.00 0.00 O+0 HETATM 45 C UNK 0 3.280 -0.347 -2.305 0.00 0.00 C+0 HETATM 46 O UNK 0 2.713 0.816 -2.754 0.00 0.00 O+0 HETATM 47 C UNK 0 2.978 1.895 -2.017 0.00 0.00 C+0 HETATM 48 C UNK 0 4.396 2.369 -1.889 0.00 0.00 C+0 HETATM 49 C UNK 0 2.332 1.754 -0.599 0.00 0.00 C+0 HETATM 50 O UNK 0 3.108 1.967 0.358 0.00 0.00 O+0 HETATM 51 C UNK 0 3.827 2.243 1.323 0.00 0.00 C+0 HETATM 52 C UNK 0 1.595 0.413 -0.674 0.00 0.00 C+0 HETATM 53 O UNK 0 0.719 0.085 0.270 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.613 0.108 -0.158 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.320 1.001 0.563 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.245 0.610 1.474 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.665 0.575 2.899 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.012 -0.582 1.166 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.392 -0.476 0.984 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.719 -1.668 0.274 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.290 -2.678 1.256 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.518 -2.079 1.936 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.106 -1.006 2.689 0.00 0.00 O+0 HETATM 64 C UNK 0 -7.485 -1.597 0.872 0.00 0.00 C+0 HETATM 65 O UNK 0 -8.723 -2.252 1.012 0.00 0.00 O+0 HETATM 66 C UNK 0 -9.775 -1.361 1.251 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.939 -1.681 0.388 0.00 0.00 C+0 HETATM 68 C UNK 0 -12.072 -0.692 0.675 0.00 0.00 C+0 HETATM 69 O UNK 0 -13.270 -1.080 0.089 0.00 0.00 O+0 HETATM 70 C UNK 0 -13.636 -0.255 -1.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.743 -1.116 -2.200 0.00 0.00 C+0 HETATM 72 C UNK 0 -15.125 -1.676 -2.361 0.00 0.00 C+0 HETATM 73 C UNK 0 -15.474 -2.659 -1.258 0.00 0.00 C+0 HETATM 74 N UNK 0 -15.145 -2.416 -3.609 0.00 0.00 N+1 HETATM 75 O UNK 0 -15.938 -2.077 -4.513 0.00 0.00 O+0 HETATM 76 O UNK 0 -14.311 -3.467 -3.806 0.00 0.00 O-1 HETATM 77 C UNK 0 -16.126 -0.560 -2.444 0.00 0.00 C+0 HETATM 78 O UNK 0 -17.331 -1.087 -1.927 0.00 0.00 O+0 HETATM 79 C UNK 0 -15.745 0.621 -1.614 0.00 0.00 C+0 HETATM 80 C UNK 0 -15.437 1.792 -2.554 0.00 0.00 C+0 HETATM 81 O UNK 0 -14.739 0.465 -0.738 0.00 0.00 O+0 HETATM 82 C UNK 0 -12.277 -0.447 2.128 0.00 0.00 C+0 HETATM 83 O UNK 0 -12.964 0.767 2.316 0.00 0.00 O+0 HETATM 84 C UNK 0 -14.058 0.905 3.170 0.00 0.00 C+0 HETATM 85 O UNK 0 -14.395 -0.144 3.817 0.00 0.00 O+0 HETATM 86 C UNK 0 -14.815 2.124 3.364 0.00 0.00 C+0 HETATM 87 C UNK 0 -14.444 3.049 4.288 0.00 0.00 C+0 HETATM 88 C UNK 0 -13.260 2.935 5.161 0.00 0.00 C+0 HETATM 89 C UNK 0 -15.210 4.220 4.475 0.00 0.00 C+0 HETATM 90 Cl UNK 0 -14.751 5.426 5.650 0.00 0.00 Cl+0 HETATM 91 C UNK 0 -16.337 4.409 3.712 0.00 0.00 C+0 HETATM 92 O UNK 0 -17.134 5.540 3.853 0.00 0.00 O+0 HETATM 93 C UNK 0 -16.694 3.436 2.769 0.00 0.00 C+0 HETATM 94 Cl UNK 0 -18.128 3.704 1.809 0.00 0.00 Cl+0 HETATM 95 C UNK 0 -15.945 2.292 2.583 0.00 0.00 C+0 HETATM 96 O UNK 0 -16.346 1.370 1.644 0.00 0.00 O+0 HETATM 97 C UNK 0 -17.221 0.294 1.945 0.00 0.00 C+0 HETATM 98 C UNK 0 -10.937 -0.358 2.868 0.00 0.00 C+0 HETATM 99 C UNK 0 -11.213 -0.320 4.342 0.00 0.00 C+0 HETATM 100 O UNK 0 -10.209 -1.536 2.596 0.00 0.00 O+0 HETATM 101 C UNK 0 -6.922 -1.889 -0.472 0.00 0.00 C+0 HETATM 102 C UNK 0 -7.791 -1.263 -1.575 0.00 0.00 C+0 HETATM 103 O UNK 0 -5.650 -1.348 -0.666 0.00 0.00 O+0 HETATM 104 O UNK 0 -3.524 -2.182 -0.241 0.00 0.00 O+0 HETATM 105 C UNK 0 -2.704 -1.048 -0.273 0.00 0.00 C+0 HETATM 106 C UNK 0 -3.230 -0.088 -1.285 0.00 0.00 C+0 HETATM 107 C UNK 0 -1.241 -1.278 -0.278 0.00 0.00 C+0 HETATM 108 O UNK 0 -0.919 -2.066 0.827 0.00 0.00 O+0 HETATM 109 C UNK 0 2.580 -0.677 -0.980 0.00 0.00 C+0 HETATM 110 O UNK 0 1.925 -1.884 -1.123 0.00 0.00 O+0 HETATM 111 H UNK 0 6.934 -1.663 1.005 0.00 0.00 H+0 HETATM 112 H UNK 0 7.388 -3.176 1.779 0.00 0.00 H+0 HETATM 113 H UNK 0 5.656 -2.889 1.423 0.00 0.00 H+0 HETATM 114 H UNK 0 5.006 -3.078 -0.939 0.00 0.00 H+0 HETATM 115 H UNK 0 6.308 -3.759 -2.053 0.00 0.00 H+0 HETATM 116 H UNK 0 6.301 -0.994 -0.744 0.00 0.00 H+0 HETATM 117 H UNK 0 7.440 0.553 -1.629 0.00 0.00 H+0 HETATM 118 H UNK 0 8.732 1.673 -1.067 0.00 0.00 H+0 HETATM 119 H UNK 0 10.828 0.594 -3.436 0.00 0.00 H+0 HETATM 120 H UNK 0 11.543 2.250 -3.868 0.00 0.00 H+0 HETATM 121 H UNK 0 12.659 2.151 -1.507 0.00 0.00 H+0 HETATM 122 H UNK 0 16.031 0.124 -2.507 0.00 0.00 H+0 HETATM 123 H UNK 0 16.850 1.396 -1.553 0.00 0.00 H+0 HETATM 124 H UNK 0 17.455 -1.085 -1.050 0.00 0.00 H+0 HETATM 125 H UNK 0 21.541 0.266 0.359 0.00 0.00 H+0 HETATM 126 H UNK 0 22.540 0.002 1.794 0.00 0.00 H+0 HETATM 127 H UNK 0 21.222 -1.145 1.511 0.00 0.00 H+0 HETATM 128 H UNK 0 22.304 1.410 3.485 0.00 0.00 H+0 HETATM 129 H UNK 0 21.509 3.922 4.961 0.00 0.00 H+0 HETATM 130 H UNK 0 18.597 3.044 4.567 0.00 0.00 H+0 HETATM 131 H UNK 0 16.541 1.525 2.066 0.00 0.00 H+0 HETATM 132 H UNK 0 15.013 -0.974 0.776 0.00 0.00 H+0 HETATM 133 H UNK 0 14.821 -3.964 -1.347 0.00 0.00 H+0 HETATM 134 H UNK 0 14.241 -3.938 0.347 0.00 0.00 H+0 HETATM 135 H UNK 0 15.024 -1.582 -2.217 0.00 0.00 H+0 HETATM 136 H UNK 0 11.472 -0.691 -1.565 0.00 0.00 H+0 HETATM 137 H UNK 0 10.092 0.178 0.275 0.00 0.00 H+0 HETATM 138 H UNK 0 10.375 2.143 1.096 0.00 0.00 H+0 HETATM 139 H UNK 0 7.179 1.247 -3.849 0.00 0.00 H+0 HETATM 140 H UNK 0 9.082 1.763 -4.894 0.00 0.00 H+0 HETATM 141 H UNK 0 9.535 0.560 -6.107 0.00 0.00 H+0 HETATM 142 H UNK 0 7.894 1.196 -6.155 0.00 0.00 H+0 HETATM 143 H UNK 0 5.523 -0.227 -4.715 0.00 0.00 H+0 HETATM 144 H UNK 0 5.875 -2.509 -4.634 0.00 0.00 H+0 HETATM 145 H UNK 0 4.806 -1.994 -3.102 0.00 0.00 H+0 HETATM 146 H UNK 0 3.004 -1.183 -2.992 0.00 0.00 H+0 HETATM 147 H UNK 0 2.398 2.774 -2.476 0.00 0.00 H+0 HETATM 148 H UNK 0 5.030 1.805 -1.181 0.00 0.00 H+0 HETATM 149 H UNK 0 4.893 2.351 -2.877 0.00 0.00 H+0 HETATM 150 H UNK 0 4.414 3.475 -1.605 0.00 0.00 H+0 HETATM 151 H UNK 0 1.493 2.528 -0.649 0.00 0.00 H+0 HETATM 152 H UNK 0 3.264 2.218 2.324 0.00 0.00 H+0 HETATM 153 H UNK 0 4.723 1.588 1.583 0.00 0.00 H+0 HETATM 154 H UNK 0 4.281 3.301 1.394 0.00 0.00 H+0 HETATM 155 H UNK 0 0.993 0.556 -1.645 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.624 0.473 -1.246 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.986 1.482 1.535 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.539 0.404 3.564 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.216 1.545 3.185 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.879 -0.196 2.982 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.782 -1.488 1.790 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.546 -3.022 1.977 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.628 -3.553 0.684 0.00 0.00 H+0 HETATM 164 H UNK 0 -7.003 -2.889 2.498 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.082 -1.211 3.654 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.616 -0.495 0.993 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.467 -0.320 1.160 0.00 0.00 H+0 HETATM 168 H UNK 0 -11.325 -2.715 0.544 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.654 -1.525 -0.675 0.00 0.00 H+0 HETATM 170 H UNK 0 -11.696 0.260 0.191 0.00 0.00 H+0 HETATM 171 H UNK 0 -12.796 0.495 -1.160 0.00 0.00 H+0 HETATM 172 H UNK 0 -13.517 -0.513 -3.119 0.00 0.00 H+0 HETATM 173 H UNK 0 -12.972 -1.937 -2.201 0.00 0.00 H+0 HETATM 174 H UNK 0 -14.580 -3.265 -1.039 0.00 0.00 H+0 HETATM 175 H UNK 0 -15.854 -2.123 -0.360 0.00 0.00 H+0 HETATM 176 H UNK 0 -16.302 -3.328 -1.570 0.00 0.00 H+0 HETATM 177 H UNK 0 -16.358 -0.293 -3.497 0.00 0.00 H+0 HETATM 178 H UNK 0 -17.627 -1.875 -2.409 0.00 0.00 H+0 HETATM 179 H UNK 0 -16.682 0.917 -1.022 0.00 0.00 H+0 HETATM 180 H UNK 0 -15.416 2.753 -1.999 0.00 0.00 H+0 HETATM 181 H UNK 0 -16.206 1.790 -3.372 0.00 0.00 H+0 HETATM 182 H UNK 0 -14.439 1.611 -2.978 0.00 0.00 H+0 HETATM 183 H UNK 0 -12.870 -1.245 2.650 0.00 0.00 H+0 HETATM 184 H UNK 0 -13.124 3.805 5.831 0.00 0.00 H+0 HETATM 185 H UNK 0 -12.327 2.892 4.537 0.00 0.00 H+0 HETATM 186 H UNK 0 -13.273 2.033 5.801 0.00 0.00 H+0 HETATM 187 H UNK 0 -17.959 5.632 3.271 0.00 0.00 H+0 HETATM 188 H UNK 0 -17.930 0.571 2.769 0.00 0.00 H+0 HETATM 189 H UNK 0 -16.606 -0.568 2.255 0.00 0.00 H+0 HETATM 190 H UNK 0 -17.767 0.007 1.009 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.423 0.544 2.518 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.694 0.619 4.670 0.00 0.00 H+0 HETATM 193 H UNK 0 -11.914 -1.155 4.618 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.277 -0.433 4.929 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.874 -2.960 -0.736 0.00 0.00 H+0 HETATM 196 H UNK 0 -8.611 -1.929 -1.850 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.133 -1.215 -2.491 0.00 0.00 H+0 HETATM 198 H UNK 0 -8.052 -0.230 -1.335 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.486 0.530 -1.808 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.700 -0.723 -2.096 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.079 0.535 -0.886 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.901 -1.816 -1.176 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.407 -2.869 0.606 0.00 0.00 H+0 HETATM 204 H UNK 0 3.376 -0.803 -0.222 0.00 0.00 H+0 HETATM 205 H UNK 0 1.939 -2.430 -0.293 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 CONECT 3 2 4 114 115 CONECT 4 3 5 43 116 CONECT 5 4 6 CONECT 6 5 7 38 117 CONECT 7 6 8 CONECT 8 7 9 36 118 CONECT 9 8 10 CONECT 10 9 11 119 120 CONECT 11 10 12 35 121 CONECT 12 11 13 CONECT 13 12 14 34 33 CONECT 14 13 15 CONECT 15 14 16 122 123 CONECT 16 15 17 29 124 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 27 CONECT 21 20 22 23 CONECT 22 21 125 126 127 CONECT 23 21 24 128 CONECT 24 23 25 26 CONECT 25 24 129 CONECT 26 24 27 130 CONECT 27 26 28 20 CONECT 28 27 131 CONECT 29 16 30 33 132 CONECT 30 29 31 CONECT 31 30 32 133 134 CONECT 32 31 33 CONECT 33 32 13 29 135 CONECT 34 13 35 CONECT 35 34 36 11 136 CONECT 36 35 37 8 137 CONECT 37 36 138 CONECT 38 6 39 41 139 CONECT 39 38 40 CONECT 40 39 140 141 142 CONECT 41 38 42 43 143 CONECT 42 41 144 CONECT 43 41 44 4 145 CONECT 44 43 45 CONECT 45 44 46 109 146 CONECT 46 45 47 CONECT 47 46 48 49 147 CONECT 48 47 148 149 150 CONECT 49 47 50 52 151 CONECT 50 49 51 CONECT 51 50 152 153 154 CONECT 52 49 53 109 155 CONECT 53 52 54 CONECT 54 53 55 107 156 CONECT 55 54 56 CONECT 56 55 57 58 157 CONECT 57 56 158 159 160 CONECT 58 56 59 105 161 CONECT 59 58 60 CONECT 60 59 61 104 103 CONECT 61 60 62 162 163 CONECT 62 61 63 64 164 CONECT 63 62 165 CONECT 64 62 65 101 166 CONECT 65 64 66 CONECT 66 65 67 100 167 CONECT 67 66 68 168 169 CONECT 68 67 69 82 170 CONECT 69 68 70 CONECT 70 69 71 81 171 CONECT 71 70 72 172 173 CONECT 72 71 73 74 77 CONECT 73 72 174 175 176 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 72 78 79 177 CONECT 78 77 178 CONECT 79 77 80 81 179 CONECT 80 79 180 181 182 CONECT 81 79 70 CONECT 82 68 83 98 183 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 95 CONECT 87 86 88 89 CONECT 88 87 184 185 186 CONECT 89 87 90 91 CONECT 90 89 CONECT 91 89 92 93 CONECT 92 91 187 CONECT 93 91 94 95 CONECT 94 93 CONECT 95 93 96 86 CONECT 96 95 97 CONECT 97 96 188 189 190 CONECT 98 82 99 100 191 CONECT 99 98 192 193 194 CONECT 100 98 66 CONECT 101 64 102 103 195 CONECT 102 101 196 197 198 CONECT 103 101 60 CONECT 104 60 105 CONECT 105 104 106 107 58 CONECT 106 105 199 200 201 CONECT 107 105 108 54 202 CONECT 108 107 203 CONECT 109 52 110 45 204 CONECT 110 109 205 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 3 CONECT 115 3 CONECT 116 4 CONECT 117 6 CONECT 118 8 CONECT 119 10 CONECT 120 10 CONECT 121 11 CONECT 122 15 CONECT 123 15 CONECT 124 16 CONECT 125 22 CONECT 126 22 CONECT 127 22 CONECT 128 23 CONECT 129 25 CONECT 130 26 CONECT 131 28 CONECT 132 29 CONECT 133 31 CONECT 134 31 CONECT 135 33 CONECT 136 35 CONECT 137 36 CONECT 138 37 CONECT 139 38 CONECT 140 40 CONECT 141 40 CONECT 142 40 CONECT 143 41 CONECT 144 42 CONECT 145 43 CONECT 146 45 CONECT 147 47 CONECT 148 48 CONECT 149 48 CONECT 150 48 CONECT 151 49 CONECT 152 51 CONECT 153 51 CONECT 154 51 CONECT 155 52 CONECT 156 54 CONECT 157 56 CONECT 158 57 CONECT 159 57 CONECT 160 57 CONECT 161 58 CONECT 162 61 CONECT 163 61 CONECT 164 62 CONECT 165 63 CONECT 166 64 CONECT 167 66 CONECT 168 67 CONECT 169 67 CONECT 170 68 CONECT 171 70 CONECT 172 71 CONECT 173 71 CONECT 174 73 CONECT 175 73 CONECT 176 73 CONECT 177 77 CONECT 178 78 CONECT 179 79 CONECT 180 80 CONECT 181 80 CONECT 182 80 CONECT 183 82 CONECT 184 88 CONECT 185 88 CONECT 186 88 CONECT 187 92 CONECT 188 97 CONECT 189 97 CONECT 190 97 CONECT 191 98 CONECT 192 99 CONECT 193 99 CONECT 194 99 CONECT 195 101 CONECT 196 102 CONECT 197 102 CONECT 198 102 CONECT 199 106 CONECT 200 106 CONECT 201 106 CONECT 202 107 CONECT 203 108 CONECT 204 109 CONECT 205 110 MASTER 0 0 0 0 0 0 0 0 205 0 434 0 END SMILES for NP0004398 (Sch 58773)[H]OC1=C([H])C(=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(C(Cl)=C(O[H])C(Cl)=C8OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[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(O[H])=C1[H])C([H])([H])[H] INCHI for NP0004398 (Sch 58773)InChI=1S/C69H95Cl2NO38/c1-23-14-30(73)15-31(74)39(23)60(82)99-35-21-93-69(59-52(35)91-22-92-59)107-36-20-90-62(45(78)51(36)108-69)105-64-55(89-13)44(77)50(34(100-64)19-86-10)103-63-46(79)54(49(87-11)26(4)96-63)104-65-57(81)67(9)58(29(7)97-65)109-68(110-67)17-32(75)47(27(5)106-68)101-37-16-33(98-38-18-66(8,72(84)85)56(80)28(6)95-38)48(25(3)94-37)102-61(83)40-24(2)41(70)43(76)42(71)53(40)88-12/h14-15,25-29,32-38,44-52,54-59,62-65,73-81H,16-22H2,1-13H3/t25-,26-,27-,28+,29-,32-,33-,34-,35-,36+,37+,38+,44+,45-,46-,47-,48-,49+,50-,51-,52+,54-,55+,56+,57-,58-,59-,62+,63+,64+,65+,66+,67-,68-,69-/m1/s1 3D Structure for NP0004398 (Sch 58773) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H95Cl2NO38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1617.3900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1615.49091 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-[(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-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-hydroxy-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-[(2R,3aS,3'aR,6S,7R,7'R,7aS,7'aS)-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-hydroxy-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)C2=C(O)C=C(O)C=C2C)[C@@H]2OCO[C@@H]42)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H]3O[C@]4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6C[C@@](C)([C@@H](O)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)C6=C(C)C(Cl)=C(O)C(Cl)=C6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H95Cl2NO38/c1-23-14-30(73)15-31(74)39(23)60(82)99-35-21-93-69(59-52(35)91-22-92-59)107-36-20-90-62(45(78)51(36)108-69)105-64-55(89-13)44(77)50(34(100-64)19-86-10)103-63-46(79)54(49(87-11)26(4)96-63)104-65-57(81)67(9)58(29(7)97-65)109-68(110-67)17-32(75)47(27(5)106-68)101-37-16-33(98-38-18-66(8,72(84)85)56(80)28(6)95-38)48(25(3)94-37)102-61(83)40-24(2)41(70)43(76)42(71)53(40)88-12/h14-15,25-29,32-38,44-52,54-59,62-65,73-81H,16-22H2,1-13H3/t25-,26-,27-,28+,29-,32-,33-,34-,35-,36+,37+,38+,44+,45-,46-,47-,48-,49+,50-,51-,52+,54-,55+,56+,57-,58-,59-,62+,63+,64+,65+,66+,67-,68-,69-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AROCVFBMTMCKDF-AOCCOJOLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015230 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24708703 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44575975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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