Showing NP-Card for Acarviostatin IV03 (NP0007597)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:26:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007597 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acarviostatin IV03 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acarviostatin IV03 is found in Streptomyces coelicoflavus and Streptomyces coelicoflavus ZG0656. It was first documented in 2008 (PMID: 18294624). Based on a literature review very few articles have been published on (2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol (PMID: 21111049) (PMID: 19054225) (PMID: 18720947). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007597 (Acarviostatin IV03)
Mrv1652307012119523D
318332 0 0 0 0 999 V2000
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M END
3D MOL for NP0007597 (Acarviostatin IV03)
RDKit 3D
318332 0 0 0 0 0 0 0 0999 V2000
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162318 1 0
M END
3D SDF for NP0007597 (Acarviostatin IV03)
Mrv1652307012119523D
318332 0 0 0 0 999 V2000
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-2.8320 -4.5220 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 -2.0537 -3.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9908 -1.5087 -4.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0143 -0.3207 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 -1.9140 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -1.0060 -3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 1.4730 -3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 1.6358 -4.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 0.2185 -5.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 0.0279 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5143 1.8411 -4.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0340 0.2675 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1804 0.7100 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2941 1.9895 -5.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1534 0.9783 -4.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9954 0.0430 -5.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0329 -1.2901 -6.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9466 1.0779 -8.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1570 -0.7383 -7.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3535 1.3084 -9.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4006 -0.0302 -8.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -2.7453 -10.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0536 -3.3731 -8.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9745 -1.6085 -8.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3666 -2.7262 -11.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9644 -4.4078 -10.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9754 -1.9270 -8.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4247 -2.8586 -11.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9229 -0.2770 -10.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8912 0.3501 -11.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
35 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
56 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
70 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
77 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
84 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
91 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
97 99 1 0 0 0 0
99100 1 0 0 0 0
88101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
81105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
74109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
67113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
60116 1 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
53120 1 0 0 0 0
120121 1 0 0 0 0
120122 1 0 0 0 0
122123 1 0 0 0 0
46124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
39127 1 0 0 0 0
127128 1 0 0 0 0
127129 1 0 0 0 0
129130 1 0 0 0 0
32131 1 0 0 0 0
131132 1 0 0 0 0
131133 1 0 0 0 0
133134 1 0 0 0 0
25135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
18138 1 0 0 0 0
138139 1 0 0 0 0
138140 1 0 0 0 0
140141 1 0 0 0 0
11142 1 0 0 0 0
142143 1 0 0 0 0
142144 1 0 0 0 0
144145 1 0 0 0 0
4146 1 0 0 0 0
146147 1 0 0 0 0
146148 1 0 0 0 0
148149 1 0 0 0 0
148150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
152153 1 0 0 0 0
153154 2 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
154157 1 0 0 0 0
157158 1 0 0 0 0
157159 1 0 0 0 0
159160 1 0 0 0 0
159161 1 0 0 0 0
161162 1 0 0 0 0
150 2 1 0 0 0 0
161152 1 0 0 0 0
144 6 1 0 0 0 0
140 13 1 0 0 0 0
136 20 1 0 0 0 0
133 27 1 0 0 0 0
129 34 1 0 0 0 0
125 41 1 0 0 0 0
122 48 1 0 0 0 0
118 55 1 0 0 0 0
114 62 1 0 0 0 0
111 69 1 0 0 0 0
107 76 1 0 0 0 0
103 83 1 0 0 0 0
99 90 1 0 0 0 0
1163 1 0 0 0 0
1164 1 0 0 0 0
1165 1 0 0 0 0
2166 1 1 0 0 0
4167 1 1 0 0 0
6168 1 1 0 0 0
7169 1 6 0 0 0
8170 1 0 0 0 0
8171 1 0 0 0 0
9172 1 0 0 0 0
11173 1 1 0 0 0
13174 1 1 0 0 0
15175 1 0 0 0 0
15176 1 0 0 0 0
16177 1 0 0 0 0
17178 1 0 0 0 0
18179 1 6 0 0 0
19180 1 0 0 0 0
20181 1 6 0 0 0
21182 1 1 0 0 0
22183 1 0 0 0 0
23184 1 1 0 0 0
24185 1 0 0 0 0
25186 1 1 0 0 0
27187 1 1 0 0 0
28188 1 6 0 0 0
29189 1 0 0 0 0
29190 1 0 0 0 0
30191 1 0 0 0 0
32192 1 1 0 0 0
34193 1 1 0 0 0
36194 1 0 0 0 0
36195 1 0 0 0 0
37196 1 0 0 0 0
38197 1 0 0 0 0
39198 1 1 0 0 0
40199 1 0 0 0 0
41200 1 1 0 0 0
42201 1 6 0 0 0
43202 1 0 0 0 0
44203 1 1 0 0 0
45204 1 0 0 0 0
46205 1 1 0 0 0
48206 1 1 0 0 0
49207 1 6 0 0 0
50208 1 0 0 0 0
50209 1 0 0 0 0
51210 1 0 0 0 0
53211 1 6 0 0 0
55212 1 6 0 0 0
57213 1 0 0 0 0
57214 1 0 0 0 0
58215 1 0 0 0 0
59216 1 0 0 0 0
60217 1 6 0 0 0
61218 1 0 0 0 0
62219 1 1 0 0 0
63220 1 6 0 0 0
64221 1 0 0 0 0
65222 1 1 0 0 0
66223 1 0 0 0 0
67224 1 1 0 0 0
69225 1 6 0 0 0
70226 1 1 0 0 0
71227 1 0 0 0 0
71228 1 0 0 0 0
72229 1 0 0 0 0
74230 1 1 0 0 0
76231 1 6 0 0 0
77232 1 1 0 0 0
78233 1 0 0 0 0
78234 1 0 0 0 0
79235 1 0 0 0 0
81236 1 1 0 0 0
83237 1 1 0 0 0
84238 1 1 0 0 0
85239 1 0 0 0 0
85240 1 0 0 0 0
86241 1 0 0 0 0
88242 1 1 0 0 0
90243 1 1 0 0 0
91244 1 1 0 0 0
92245 1 0 0 0 0
92246 1 0 0 0 0
93247 1 0 0 0 0
95248 1 1 0 0 0
96249 1 0 0 0 0
97250 1 1 0 0 0
98251 1 0 0 0 0
99252 1 6 0 0 0
100253 1 0 0 0 0
101254 1 1 0 0 0
102255 1 0 0 0 0
103256 1 6 0 0 0
104257 1 0 0 0 0
105258 1 6 0 0 0
106259 1 0 0 0 0
107260 1 6 0 0 0
108261 1 0 0 0 0
109262 1 6 0 0 0
110263 1 0 0 0 0
111264 1 1 0 0 0
112265 1 0 0 0 0
114266 1 6 0 0 0
115267 1 0 0 0 0
115268 1 0 0 0 0
115269 1 0 0 0 0
116270 1 1 0 0 0
117271 1 0 0 0 0
118272 1 1 0 0 0
119273 1 0 0 0 0
120274 1 1 0 0 0
121275 1 0 0 0 0
122276 1 6 0 0 0
123277 1 0 0 0 0
125278 1 6 0 0 0
126279 1 0 0 0 0
126280 1 0 0 0 0
126281 1 0 0 0 0
127282 1 1 0 0 0
128283 1 0 0 0 0
129284 1 6 0 0 0
130285 1 0 0 0 0
131286 1 1 0 0 0
132287 1 0 0 0 0
133288 1 1 0 0 0
134289 1 0 0 0 0
136290 1 6 0 0 0
137291 1 0 0 0 0
137292 1 0 0 0 0
137293 1 0 0 0 0
138294 1 6 0 0 0
139295 1 0 0 0 0
140296 1 6 0 0 0
141297 1 0 0 0 0
142298 1 6 0 0 0
143299 1 0 0 0 0
144300 1 1 0 0 0
145301 1 0 0 0 0
146302 1 6 0 0 0
147303 1 0 0 0 0
148304 1 1 0 0 0
149305 1 0 0 0 0
150306 1 6 0 0 0
151307 1 0 0 0 0
152308 1 6 0 0 0
153309 1 0 0 0 0
155310 1 0 0 0 0
155311 1 0 0 0 0
156312 1 0 0 0 0
157313 1 6 0 0 0
158314 1 0 0 0 0
159315 1 1 0 0 0
160316 1 0 0 0 0
161317 1 6 0 0 0
162318 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007597
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]7([H])C(=C([H])[C@]([H])(N([H])[C@]8([H])[C@]([H])(O[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]%10([H])C(=C([H])[C@]([H])(N([H])[C@]%11([H])[C@]([H])(O[C@]([H])(O[C@@]%12([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]%13([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]%14([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]%15([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])O[C@]%15([H])C([H])([H])O[H])O[C@]%14([H])C([H])([H])O[H])O[C@]%13([H])C([H])([H])O[H])O[C@]%12([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]%11([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]%10([H])O[H])C([H])([H])O[H])O[C@]9([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C94H156N4O64/c1-20-39(95-28-5-24(9-99)43(110)52(119)44(28)111)48(115)64(131)85(142-20)156-78-33(14-104)147-89(68(135)57(78)124)153-74-25(10-100)6-29(45(112)53(74)120)96-40-21(2)143-86(65(132)49(40)116)157-79-34(15-105)148-90(69(136)58(79)125)154-75-26(11-101)7-30(46(113)54(75)121)97-41-22(3)144-87(66(133)50(41)117)158-80-35(16-106)149-91(70(137)59(80)126)155-76-27(12-102)8-31(47(114)55(76)122)98-42-23(4)145-88(67(134)51(42)118)159-81-36(17-107)150-93(71(138)60(81)127)161-83-38(19-109)152-94(73(140)62(83)129)162-82-37(18-108)151-92(72(139)61(82)128)160-77-32(13-103)146-84(141)63(130)56(77)123/h5-8,20-23,28-141H,9-19H2,1-4H3/t20-,21-,22-,23-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94+/m1/s1
> <INCHI_KEY>
PKKBNJVMOIYEKD-WRHNPYGWSA-N
> <FORMULA>
C94H156N4O64
> <MOLECULAR_WEIGHT>
2366.246
> <EXACT_MASS>
2364.907536719
> <JCHEM_ACCEPTOR_COUNT>
68
> <JCHEM_ATOM_COUNT>
318
> <JCHEM_AVERAGE_POLARIZABILITY>
225.71639905185467
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
47
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
> <JCHEM_LOGP>
-25.202289063999995
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
11.965125560678027
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.24435102780759
> <JCHEM_PKA_STRONGEST_BASIC>
7.875709090165975
> <JCHEM_POLAR_SURFACE_AREA>
1111.8400000000008
> <JCHEM_REFRACTIVITY>
507.4659999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007597 (Acarviostatin IV03)
RDKit 3D
318332 0 0 0 0 0 0 0 0999 V2000
-7.7190 3.2839 -8.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7373 2.5416 -7.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3084 3.3542 -6.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 2.7090 -4.9706 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3581 2.2828 -4.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0926 2.4143 -3.1028 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9754 3.4769 -2.9722 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5679 4.7293 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0530 4.4784 -1.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9595 3.0716 -2.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1912 2.0531 -2.5637 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0495 2.3564 -3.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0067 1.5369 -2.8490 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9382 2.1811 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8719 3.6166 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 4.4054 -2.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0038 1.3276 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2410 -0.1111 -1.9727 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6440 -0.9646 -1.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 -1.0443 -1.5111 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5221 -1.5840 -0.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8729 -1.4090 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0493 -3.0194 0.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9909 -3.1933 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 -3.6981 -1.3492 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6779 -3.5086 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2108 -4.4897 -2.1022 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6027 -4.9985 -3.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4940 -5.9388 -3.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2064 -6.3486 -5.2870 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007597 (Acarviostatin IV03)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 -7.719 3.284 -8.471 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.737 2.542 -7.136 0.00 0.00 C+0 HETATM 3 O UNK 0 -8.308 3.354 -6.167 0.00 0.00 O+0 HETATM 4 C UNK 0 -8.508 2.709 -4.971 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.358 2.283 -4.418 0.00 0.00 O+0 HETATM 6 C UNK 0 -7.093 2.414 -3.103 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.975 3.477 -2.972 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.568 4.729 -2.347 0.00 0.00 C+0 HETATM 9 O UNK 0 -7.053 4.478 -1.077 0.00 0.00 O+0 HETATM 10 O UNK 0 -4.960 3.072 -2.110 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.191 2.053 -2.564 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.050 2.356 -3.241 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.007 1.537 -2.849 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.938 2.181 -2.057 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.872 3.617 -1.779 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.790 4.405 -2.959 0.00 0.00 O+0 HETATM 17 C UNK 0 0.004 1.328 -1.586 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.241 -0.111 -1.973 0.00 0.00 C+0 HETATM 19 N UNK 0 0.644 -0.965 -1.361 0.00 0.00 N+0 HETATM 20 C UNK 0 2.021 -1.044 -1.511 0.00 0.00 C+0 HETATM 21 C UNK 0 2.522 -1.584 -0.129 0.00 0.00 C+0 HETATM 22 O UNK 0 3.873 -1.409 -0.044 0.00 0.00 O+0 HETATM 23 C UNK 0 2.049 -3.019 0.002 0.00 0.00 C+0 HETATM 24 O UNK 0 0.991 -3.193 0.857 0.00 0.00 O+0 HETATM 25 C UNK 0 1.859 -3.698 -1.349 0.00 0.00 C+0 HETATM 26 O UNK 0 0.678 -3.509 -1.979 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.211 -4.490 -2.102 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.603 -4.999 -3.465 0.00 0.00 C+0 HETATM 29 C UNK 0 0.494 -5.939 -3.988 0.00 0.00 C+0 HETATM 30 O UNK 0 0.206 -6.349 -5.287 0.00 0.00 O+0 HETATM 31 O UNK 0 -1.773 -5.685 -3.481 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.870 -5.205 -2.929 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.026 -5.188 -3.702 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.124 -5.314 -2.892 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.805 -6.628 -2.862 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.383 -7.701 -3.759 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.050 -8.092 -3.582 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.826 -6.772 -1.976 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.086 -5.539 -1.176 0.00 0.00 C+0 HETATM 40 N UNK 0 -8.239 -5.540 -0.374 0.00 0.00 N+0 HETATM 41 C UNK 0 -8.197 -4.825 0.855 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.984 -5.766 2.033 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.224 -6.383 2.331 0.00 0.00 O+0 HETATM 44 C UNK 0 -7.623 -4.857 3.229 0.00 0.00 C+0 HETATM 45 O UNK 0 -7.843 -5.598 4.375 0.00 0.00 O+0 HETATM 46 C UNK 0 -6.191 -4.433 3.057 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.404 -5.414 3.592 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.307 -5.096 4.316 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.198 -6.015 3.855 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.885 -5.729 2.420 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.986 -6.727 2.010 0.00 0.00 O+0 HETATM 52 O UNK 0 -2.115 -6.022 4.670 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.992 -4.893 5.476 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.766 -4.884 6.128 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.006 -3.769 5.888 0.00 0.00 C+0 HETATM 56 C UNK 0 1.133 -4.049 5.003 0.00 0.00 C+0 HETATM 57 C UNK 0 0.990 -4.980 3.847 0.00 0.00 C+0 HETATM 58 O UNK 0 0.668 -6.220 4.368 0.00 0.00 O+0 HETATM 59 C UNK 0 2.348 -3.487 5.153 0.00 0.00 C+0 HETATM 60 C UNK 0 2.683 -2.530 6.230 0.00 0.00 C+0 HETATM 61 N UNK 0 4.014 -2.512 6.597 0.00 0.00 N+0 HETATM 62 C UNK 0 5.079 -2.022 5.854 0.00 0.00 C+0 HETATM 63 C UNK 0 5.399 -2.531 4.510 0.00 0.00 C+0 HETATM 64 O UNK 0 5.667 -3.918 4.503 0.00 0.00 O+0 HETATM 65 C UNK 0 6.651 -1.910 3.950 0.00 0.00 C+0 HETATM 66 O UNK 0 6.638 -1.946 2.539 0.00 0.00 O+0 HETATM 67 C UNK 0 6.921 -0.510 4.357 0.00 0.00 C+0 HETATM 68 O UNK 0 6.314 0.507 3.681 0.00 0.00 O+0 HETATM 69 C UNK 0 7.153 1.346 2.944 0.00 0.00 C+0 HETATM 70 C UNK 0 7.374 2.644 3.774 0.00 0.00 C+0 HETATM 71 C UNK 0 8.671 2.479 4.599 0.00 0.00 C+0 HETATM 72 O UNK 0 8.829 3.628 5.394 0.00 0.00 O+0 HETATM 73 O UNK 0 7.470 3.752 3.001 0.00 0.00 O+0 HETATM 74 C UNK 0 7.968 3.661 1.737 0.00 0.00 C+0 HETATM 75 O UNK 0 7.854 4.893 1.157 0.00 0.00 O+0 HETATM 76 C UNK 0 8.862 5.359 0.357 0.00 0.00 C+0 HETATM 77 C UNK 0 9.686 6.483 0.994 0.00 0.00 C+0 HETATM 78 C UNK 0 11.124 6.303 0.594 0.00 0.00 C+0 HETATM 79 O UNK 0 11.937 7.314 1.142 0.00 0.00 O+0 HETATM 80 O UNK 0 9.265 7.730 0.497 0.00 0.00 O+0 HETATM 81 C UNK 0 7.830 7.715 0.497 0.00 0.00 C+0 HETATM 82 O UNK 0 7.454 9.020 0.708 0.00 0.00 O+0 HETATM 83 C UNK 0 7.002 9.159 1.983 0.00 0.00 C+0 HETATM 84 C UNK 0 5.616 9.704 2.182 0.00 0.00 C+0 HETATM 85 C UNK 0 4.609 9.104 1.215 0.00 0.00 C+0 HETATM 86 O UNK 0 3.384 9.694 1.534 0.00 0.00 O+0 HETATM 87 O UNK 0 5.223 9.407 3.455 0.00 0.00 O+0 HETATM 88 C UNK 0 6.100 9.480 4.478 0.00 0.00 C+0 HETATM 89 O UNK 0 6.049 8.201 5.101 0.00 0.00 O+0 HETATM 90 C UNK 0 5.504 8.203 6.340 0.00 0.00 C+0 HETATM 91 C UNK 0 6.368 7.472 7.323 0.00 0.00 C+0 HETATM 92 C UNK 0 7.813 7.834 7.148 0.00 0.00 C+0 HETATM 93 O UNK 0 8.099 9.160 7.352 0.00 0.00 O+0 HETATM 94 O UNK 0 6.001 7.783 8.638 0.00 0.00 O+0 HETATM 95 C UNK 0 4.646 7.792 8.834 0.00 0.00 C+0 HETATM 96 O UNK 0 4.237 9.103 8.993 0.00 0.00 O+0 HETATM 97 C UNK 0 3.832 7.092 7.789 0.00 0.00 C+0 HETATM 98 O UNK 0 3.874 5.698 7.990 0.00 0.00 O+0 HETATM 99 C UNK 0 4.160 7.452 6.373 0.00 0.00 C+0 HETATM 100 O UNK 0 3.162 8.251 5.846 0.00 0.00 O+0 HETATM 101 C UNK 0 7.497 9.849 4.252 0.00 0.00 C+0 HETATM 102 O UNK 0 7.795 11.031 4.942 0.00 0.00 O+0 HETATM 103 C UNK 0 7.875 10.090 2.812 0.00 0.00 C+0 HETATM 104 O UNK 0 9.215 9.948 2.603 0.00 0.00 O+0 HETATM 105 C UNK 0 7.326 7.018 -0.701 0.00 0.00 C+0 HETATM 106 O UNK 0 6.083 6.483 -0.415 0.00 0.00 O+0 HETATM 107 C UNK 0 8.283 5.842 -0.967 0.00 0.00 C+0 HETATM 108 O UNK 0 9.316 6.316 -1.750 0.00 0.00 O+0 HETATM 109 C UNK 0 7.131 2.704 0.861 0.00 0.00 C+0 HETATM 110 O UNK 0 6.169 3.437 0.126 0.00 0.00 O+0 HETATM 111 C UNK 0 6.394 1.758 1.732 0.00 0.00 C+0 HETATM 112 O UNK 0 5.899 0.649 1.020 0.00 0.00 O+0 HETATM 113 O UNK 0 6.664 -0.315 5.736 0.00 0.00 O+0 HETATM 114 C UNK 0 5.267 -0.517 5.921 0.00 0.00 C+0 HETATM 115 C UNK 0 4.928 0.075 7.255 0.00 0.00 C+0 HETATM 116 C UNK 0 1.821 -3.004 7.429 0.00 0.00 C+0 HETATM 117 O UNK 0 2.284 -4.252 7.792 0.00 0.00 O+0 HETATM 118 C UNK 0 0.362 -2.968 7.091 0.00 0.00 C+0 HETATM 119 O UNK 0 0.028 -1.617 6.882 0.00 0.00 O+0 HETATM 120 C UNK 0 -3.126 -4.859 6.479 0.00 0.00 C+0 HETATM 121 O UNK 0 -2.742 -5.698 7.526 0.00 0.00 O+0 HETATM 122 C UNK 0 -4.413 -5.400 5.824 0.00 0.00 C+0 HETATM 123 O UNK 0 -5.474 -4.695 6.314 0.00 0.00 O+0 HETATM 124 O UNK 0 -5.963 -4.281 1.664 0.00 0.00 O+0 HETATM 125 C UNK 0 -7.016 -3.839 0.934 0.00 0.00 C+0 HETATM 126 C UNK 0 -7.542 -2.527 1.426 0.00 0.00 C+0 HETATM 127 C UNK 0 -7.331 -4.483 -2.293 0.00 0.00 C+0 HETATM 128 O UNK 0 -8.291 -5.164 -3.122 0.00 0.00 O+0 HETATM 129 C UNK 0 -6.151 -4.250 -3.144 0.00 0.00 C+0 HETATM 130 O UNK 0 -5.670 -2.949 -3.102 0.00 0.00 O+0 HETATM 131 C UNK 0 -2.576 -3.776 -2.408 0.00 0.00 C+0 HETATM 132 O UNK 0 -2.242 -2.889 -3.371 0.00 0.00 O+0 HETATM 133 C UNK 0 -1.474 -3.990 -1.387 0.00 0.00 C+0 HETATM 134 O UNK 0 -1.967 -4.907 -0.480 0.00 0.00 O+0 HETATM 135 O UNK 0 2.871 -3.246 -2.140 0.00 0.00 O+0 HETATM 136 C UNK 0 2.573 -1.951 -2.586 0.00 0.00 C+0 HETATM 137 C UNK 0 3.929 -1.403 -3.068 0.00 0.00 C+0 HETATM 138 C UNK 0 -0.224 -0.043 -3.506 0.00 0.00 C+0 HETATM 139 O UNK 0 0.973 0.616 -3.881 0.00 0.00 O+0 HETATM 140 C UNK 0 -1.365 0.820 -3.993 0.00 0.00 C+0 HETATM 141 O UNK 0 -2.270 0.107 -4.777 0.00 0.00 O+0 HETATM 142 C UNK 0 -5.120 1.074 -3.320 0.00 0.00 C+0 HETATM 143 O UNK 0 -5.377 1.499 -4.591 0.00 0.00 O+0 HETATM 144 C UNK 0 -6.443 1.169 -2.523 0.00 0.00 C+0 HETATM 145 O UNK 0 -6.127 1.447 -1.205 0.00 0.00 O+0 HETATM 146 C UNK 0 -9.535 1.578 -5.237 0.00 0.00 C+0 HETATM 147 O UNK 0 -10.209 1.189 -4.121 0.00 0.00 O+0 HETATM 148 C UNK 0 -8.781 0.544 -5.976 0.00 0.00 C+0 HETATM 149 O UNK 0 -9.630 -0.534 -6.353 0.00 0.00 O+0 HETATM 150 C UNK 0 -8.139 1.119 -7.221 0.00 0.00 C+0 HETATM 151 N UNK 0 -7.110 0.218 -7.644 0.00 0.00 N+0 HETATM 152 C UNK 0 -6.614 0.309 -8.932 0.00 0.00 C+0 HETATM 153 C UNK 0 -5.314 -0.503 -9.061 0.00 0.00 C+0 HETATM 154 C UNK 0 -5.300 -1.721 -9.528 0.00 0.00 C+0 HETATM 155 C UNK 0 -3.954 -2.420 -9.601 0.00 0.00 C+0 HETATM 156 O UNK 0 -2.924 -1.632 -9.149 0.00 0.00 O+0 HETATM 157 C UNK 0 -6.440 -2.526 -10.010 0.00 0.00 C+0 HETATM 158 O UNK 0 -6.540 -3.772 -9.370 0.00 0.00 O+0 HETATM 159 C UNK 0 -7.726 -1.792 -9.723 0.00 0.00 C+0 HETATM 160 O UNK 0 -8.779 -2.243 -10.525 0.00 0.00 O+0 HETATM 161 C UNK 0 -7.516 -0.329 -9.994 0.00 0.00 C+0 HETATM 162 O UNK 0 -8.705 0.307 -10.182 0.00 0.00 O+0 HETATM 163 H UNK 0 -6.687 3.559 -8.794 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.225 2.800 -9.287 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.201 4.302 -8.307 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.630 2.518 -6.838 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.051 3.335 -4.257 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.865 2.765 -2.434 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.583 3.777 -3.962 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.408 5.043 -3.038 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.843 5.537 -2.365 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.037 4.484 -1.120 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.905 1.385 -1.689 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.521 0.754 -2.212 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.715 3.972 -1.127 0.00 0.00 H+0 HETATM 176 H UNK 0 0.040 3.920 -1.198 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.703 4.839 -3.010 0.00 0.00 H+0 HETATM 178 H UNK 0 0.809 1.684 -1.000 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.274 -0.428 -1.647 0.00 0.00 H+0 HETATM 180 H UNK 0 0.284 -1.348 -0.422 0.00 0.00 H+0 HETATM 181 H UNK 0 2.488 -0.063 -1.608 0.00 0.00 H+0 HETATM 182 H UNK 0 2.017 -0.998 0.651 0.00 0.00 H+0 HETATM 183 H UNK 0 4.418 -2.226 -0.119 0.00 0.00 H+0 HETATM 184 H UNK 0 2.906 -3.559 0.480 0.00 0.00 H+0 HETATM 185 H UNK 0 0.912 -2.545 1.580 0.00 0.00 H+0 HETATM 186 H UNK 0 2.049 -4.794 -1.110 0.00 0.00 H+0 HETATM 187 H UNK 0 0.106 -5.389 -1.542 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.642 -4.189 -4.215 0.00 0.00 H+0 HETATM 189 H UNK 0 0.633 -6.822 -3.371 0.00 0.00 H+0 HETATM 190 H UNK 0 1.434 -5.366 -3.977 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.526 -7.004 -5.295 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.190 -5.678 -1.944 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.778 -5.202 -1.805 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.085 -8.560 -3.686 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.526 -7.331 -4.819 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.036 -8.705 -2.814 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.348 -7.698 -1.904 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.215 -5.372 -0.573 0.00 0.00 H+0 HETATM 199 H UNK 0 -9.134 -5.409 -0.850 0.00 0.00 H+0 HETATM 200 H UNK 0 -9.145 -4.274 1.033 0.00 0.00 H+0 HETATM 201 H UNK 0 -7.225 -6.484 1.815 0.00 0.00 H+0 HETATM 202 H UNK 0 -9.760 -5.731 2.862 0.00 0.00 H+0 HETATM 203 H UNK 0 -8.369 -4.046 3.224 0.00 0.00 H+0 HETATM 204 H UNK 0 -8.497 -5.135 4.955 0.00 0.00 H+0 HETATM 205 H UNK 0 -5.999 -3.420 3.434 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.998 -4.053 4.291 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.666 -7.054 3.915 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.449 -4.734 2.332 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.822 -5.864 1.851 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.332 -7.157 1.200 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.025 -3.951 4.863 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.655 -3.055 5.238 0.00 0.00 H+0 HETATM 213 H UNK 0 1.924 -5.102 3.269 0.00 0.00 H+0 HETATM 214 H UNK 0 0.213 -4.613 3.136 0.00 0.00 H+0 HETATM 215 H UNK 0 0.624 -6.928 3.687 0.00 0.00 H+0 HETATM 216 H UNK 0 3.085 -3.776 4.438 0.00 0.00 H+0 HETATM 217 H UNK 0 2.230 -1.556 5.938 0.00 0.00 H+0 HETATM 218 H UNK 0 4.181 -2.634 7.615 0.00 0.00 H+0 HETATM 219 H UNK 0 6.022 -2.382 6.487 0.00 0.00 H+0 HETATM 220 H UNK 0 4.609 -2.269 3.735 0.00 0.00 H+0 HETATM 221 H UNK 0 5.287 -4.361 3.722 0.00 0.00 H+0 HETATM 222 H UNK 0 7.530 -2.538 4.288 0.00 0.00 H+0 HETATM 223 H UNK 0 6.119 -2.753 2.277 0.00 0.00 H+0 HETATM 224 H UNK 0 8.027 -0.365 4.222 0.00 0.00 H+0 HETATM 225 H UNK 0 8.160 0.949 2.825 0.00 0.00 H+0 HETATM 226 H UNK 0 6.577 2.771 4.530 0.00 0.00 H+0 HETATM 227 H UNK 0 9.544 2.336 3.964 0.00 0.00 H+0 HETATM 228 H UNK 0 8.597 1.644 5.313 0.00 0.00 H+0 HETATM 229 H UNK 0 9.708 4.059 5.267 0.00 0.00 H+0 HETATM 230 H UNK 0 9.007 3.283 1.608 0.00 0.00 H+0 HETATM 231 H UNK 0 9.587 4.559 0.178 0.00 0.00 H+0 HETATM 232 H UNK 0 9.543 6.422 2.074 0.00 0.00 H+0 HETATM 233 H UNK 0 11.205 6.479 -0.516 0.00 0.00 H+0 HETATM 234 H UNK 0 11.550 5.328 0.869 0.00 0.00 H+0 HETATM 235 H UNK 0 11.876 7.393 2.111 0.00 0.00 H+0 HETATM 236 H UNK 0 7.536 7.121 1.422 0.00 0.00 H+0 HETATM 237 H UNK 0 7.037 8.182 2.557 0.00 0.00 H+0 HETATM 238 H UNK 0 5.606 10.820 1.973 0.00 0.00 H+0 HETATM 239 H UNK 0 4.843 9.382 0.166 0.00 0.00 H+0 HETATM 240 H UNK 0 4.533 8.031 1.364 0.00 0.00 H+0 HETATM 241 H UNK 0 3.133 10.418 0.917 0.00 0.00 H+0 HETATM 242 H UNK 0 5.626 10.150 5.263 0.00 0.00 H+0 HETATM 243 H UNK 0 5.244 9.194 6.767 0.00 0.00 H+0 HETATM 244 H UNK 0 6.316 6.354 7.165 0.00 0.00 H+0 HETATM 245 H UNK 0 8.418 7.279 7.941 0.00 0.00 H+0 HETATM 246 H UNK 0 8.248 7.411 6.198 0.00 0.00 H+0 HETATM 247 H UNK 0 8.633 9.342 8.149 0.00 0.00 H+0 HETATM 248 H UNK 0 4.459 7.222 9.795 0.00 0.00 H+0 HETATM 249 H UNK 0 4.862 9.543 9.637 0.00 0.00 H+0 HETATM 250 H UNK 0 2.758 7.366 7.970 0.00 0.00 H+0 HETATM 251 H UNK 0 3.103 5.330 7.505 0.00 0.00 H+0 HETATM 252 H UNK 0 4.318 6.511 5.798 0.00 0.00 H+0 HETATM 253 H UNK 0 2.262 7.835 5.936 0.00 0.00 H+0 HETATM 254 H UNK 0 8.242 9.101 4.617 0.00 0.00 H+0 HETATM 255 H UNK 0 7.145 11.156 5.708 0.00 0.00 H+0 HETATM 256 H UNK 0 7.568 11.120 2.550 0.00 0.00 H+0 HETATM 257 H UNK 0 9.723 9.628 3.373 0.00 0.00 H+0 HETATM 258 H UNK 0 7.240 7.673 -1.592 0.00 0.00 H+0 HETATM 259 H UNK 0 5.349 6.821 -0.949 0.00 0.00 H+0 HETATM 260 H UNK 0 7.791 5.007 -1.466 0.00 0.00 H+0 HETATM 261 H UNK 0 9.320 7.292 -1.810 0.00 0.00 H+0 HETATM 262 H UNK 0 7.771 2.226 0.089 0.00 0.00 H+0 HETATM 263 H UNK 0 5.419 3.705 0.720 0.00 0.00 H+0 HETATM 264 H UNK 0 5.500 2.354 2.138 0.00 0.00 H+0 HETATM 265 H UNK 0 5.254 0.231 1.672 0.00 0.00 H+0 HETATM 266 H UNK 0 4.764 -0.064 5.066 0.00 0.00 H+0 HETATM 267 H UNK 0 3.841 0.277 7.244 0.00 0.00 H+0 HETATM 268 H UNK 0 5.433 1.040 7.409 0.00 0.00 H+0 HETATM 269 H UNK 0 5.113 -0.640 8.076 0.00 0.00 H+0 HETATM 270 H UNK 0 2.020 -2.296 8.242 0.00 0.00 H+0 HETATM 271 H UNK 0 1.918 -4.527 8.682 0.00 0.00 H+0 HETATM 272 H UNK 0 -0.173 -3.395 7.955 0.00 0.00 H+0 HETATM 273 H UNK 0 0.062 -1.450 5.904 0.00 0.00 H+0 HETATM 274 H UNK 0 -3.261 -3.816 6.801 0.00 0.00 H+0 HETATM 275 H UNK 0 -2.611 -5.206 8.364 0.00 0.00 H+0 HETATM 276 H UNK 0 -4.407 -6.476 6.025 0.00 0.00 H+0 HETATM 277 H UNK 0 -5.418 -3.732 6.122 0.00 0.00 H+0 HETATM 278 H UNK 0 -6.614 -3.614 -0.088 0.00 0.00 H+0 HETATM 279 H UNK 0 -7.213 -1.677 0.753 0.00 0.00 H+0 HETATM 280 H UNK 0 -8.655 -2.523 1.413 0.00 0.00 H+0 HETATM 281 H UNK 0 -7.198 -2.239 2.424 0.00 0.00 H+0 HETATM 282 H UNK 0 -7.882 -3.639 -1.905 0.00 0.00 H+0 HETATM 283 H UNK 0 -9.195 -4.875 -2.921 0.00 0.00 H+0 HETATM 284 H UNK 0 -6.431 -4.391 -4.247 0.00 0.00 H+0 HETATM 285 H UNK 0 -6.160 -2.355 -3.738 0.00 0.00 H+0 HETATM 286 H UNK 0 -3.428 -3.397 -1.805 0.00 0.00 H+0 HETATM 287 H UNK 0 -2.343 -1.958 -3.108 0.00 0.00 H+0 HETATM 288 H UNK 0 -1.331 -3.029 -0.870 0.00 0.00 H+0 HETATM 289 H UNK 0 -2.832 -4.522 -0.157 0.00 0.00 H+0 HETATM 290 H UNK 0 1.946 -2.054 -3.469 0.00 0.00 H+0 HETATM 291 H UNK 0 3.991 -1.509 -4.162 0.00 0.00 H+0 HETATM 292 H UNK 0 4.014 -0.321 -2.835 0.00 0.00 H+0 HETATM 293 H UNK 0 4.704 -1.914 -2.495 0.00 0.00 H+0 HETATM 294 H UNK 0 -0.235 -1.006 -3.994 0.00 0.00 H+0 HETATM 295 H UNK 0 1.068 1.473 -3.356 0.00 0.00 H+0 HETATM 296 H UNK 0 -0.991 1.636 -4.689 0.00 0.00 H+0 HETATM 297 H UNK 0 -2.119 0.219 -5.744 0.00 0.00 H+0 HETATM 298 H UNK 0 -4.800 0.028 -3.204 0.00 0.00 H+0 HETATM 299 H UNK 0 -4.514 1.841 -4.978 0.00 0.00 H+0 HETATM 300 H UNK 0 -7.034 0.268 -2.570 0.00 0.00 H+0 HETATM 301 H UNK 0 -6.180 0.710 -0.582 0.00 0.00 H+0 HETATM 302 H UNK 0 -10.294 1.990 -5.966 0.00 0.00 H+0 HETATM 303 H UNK 0 -11.153 0.978 -4.349 0.00 0.00 H+0 HETATM 304 H UNK 0 -7.995 0.043 -5.353 0.00 0.00 H+0 HETATM 305 H UNK 0 -9.033 -1.290 -6.544 0.00 0.00 H+0 HETATM 306 H UNK 0 -8.947 1.078 -8.019 0.00 0.00 H+0 HETATM 307 H UNK 0 -7.157 -0.738 -7.293 0.00 0.00 H+0 HETATM 308 H UNK 0 -6.354 1.308 -9.287 0.00 0.00 H+0 HETATM 309 H UNK 0 -4.401 -0.030 -8.750 0.00 0.00 H+0 HETATM 310 H UNK 0 -3.742 -2.745 -10.635 0.00 0.00 H+0 HETATM 311 H UNK 0 -4.054 -3.373 -8.999 0.00 0.00 H+0 HETATM 312 H UNK 0 -2.974 -1.609 -8.166 0.00 0.00 H+0 HETATM 313 H UNK 0 -6.367 -2.726 -11.111 0.00 0.00 H+0 HETATM 314 H UNK 0 -6.964 -4.408 -10.023 0.00 0.00 H+0 HETATM 315 H UNK 0 -7.975 -1.927 -8.643 0.00 0.00 H+0 HETATM 316 H UNK 0 -8.425 -2.859 -11.180 0.00 0.00 H+0 HETATM 317 H UNK 0 -6.923 -0.277 -10.953 0.00 0.00 H+0 HETATM 318 H UNK 0 -8.891 0.350 -11.169 0.00 0.00 H+0 CONECT 1 2 163 164 165 CONECT 2 1 3 150 166 CONECT 3 2 4 CONECT 4 3 5 146 167 CONECT 5 4 6 CONECT 6 5 7 144 168 CONECT 7 6 8 10 169 CONECT 8 7 9 170 171 CONECT 9 8 172 CONECT 10 7 11 CONECT 11 10 12 142 173 CONECT 12 11 13 CONECT 13 12 14 140 174 CONECT 14 13 15 17 CONECT 15 14 16 175 176 CONECT 16 15 177 CONECT 17 14 18 178 CONECT 18 17 19 138 179 CONECT 19 18 20 180 CONECT 20 19 21 136 181 CONECT 21 20 22 23 182 CONECT 22 21 183 CONECT 23 21 24 25 184 CONECT 24 23 185 CONECT 25 23 26 135 186 CONECT 26 25 27 CONECT 27 26 28 133 187 CONECT 28 27 29 31 188 CONECT 29 28 30 189 190 CONECT 30 29 191 CONECT 31 28 32 CONECT 32 31 33 131 192 CONECT 33 32 34 CONECT 34 33 35 129 193 CONECT 35 34 36 38 CONECT 36 35 37 194 195 CONECT 37 36 196 CONECT 38 35 39 197 CONECT 39 38 40 127 198 CONECT 40 39 41 199 CONECT 41 40 42 125 200 CONECT 42 41 43 44 201 CONECT 43 42 202 CONECT 44 42 45 46 203 CONECT 45 44 204 CONECT 46 44 47 124 205 CONECT 47 46 48 CONECT 48 47 49 122 206 CONECT 49 48 50 52 207 CONECT 50 49 51 208 209 CONECT 51 50 210 CONECT 52 49 53 CONECT 53 52 54 120 211 CONECT 54 53 55 CONECT 55 54 56 118 212 CONECT 56 55 57 59 CONECT 57 56 58 213 214 CONECT 58 57 215 CONECT 59 56 60 216 CONECT 60 59 61 116 217 CONECT 61 60 62 218 CONECT 62 61 63 114 219 CONECT 63 62 64 65 220 CONECT 64 63 221 CONECT 65 63 66 67 222 CONECT 66 65 223 CONECT 67 65 68 113 224 CONECT 68 67 69 CONECT 69 68 70 111 225 CONECT 70 69 71 73 226 CONECT 71 70 72 227 228 CONECT 72 71 229 CONECT 73 70 74 CONECT 74 73 75 109 230 CONECT 75 74 76 CONECT 76 75 77 107 231 CONECT 77 76 78 80 232 CONECT 78 77 79 233 234 CONECT 79 78 235 CONECT 80 77 81 CONECT 81 80 82 105 236 CONECT 82 81 83 CONECT 83 82 84 103 237 CONECT 84 83 85 87 238 CONECT 85 84 86 239 240 CONECT 86 85 241 CONECT 87 84 88 CONECT 88 87 89 101 242 CONECT 89 88 90 CONECT 90 89 91 99 243 CONECT 91 90 92 94 244 CONECT 92 91 93 245 246 CONECT 93 92 247 CONECT 94 91 95 CONECT 95 94 96 97 248 CONECT 96 95 249 CONECT 97 95 98 99 250 CONECT 98 97 251 CONECT 99 97 100 90 252 CONECT 100 99 253 CONECT 101 88 102 103 254 CONECT 102 101 255 CONECT 103 101 104 83 256 CONECT 104 103 257 CONECT 105 81 106 107 258 CONECT 106 105 259 CONECT 107 105 108 76 260 CONECT 108 107 261 CONECT 109 74 110 111 262 CONECT 110 109 263 CONECT 111 109 112 69 264 CONECT 112 111 265 CONECT 113 67 114 CONECT 114 113 115 62 266 CONECT 115 114 267 268 269 CONECT 116 60 117 118 270 CONECT 117 116 271 CONECT 118 116 119 55 272 CONECT 119 118 273 CONECT 120 53 121 122 274 CONECT 121 120 275 CONECT 122 120 123 48 276 CONECT 123 122 277 CONECT 124 46 125 CONECT 125 124 126 41 278 CONECT 126 125 279 280 281 CONECT 127 39 128 129 282 CONECT 128 127 283 CONECT 129 127 130 34 284 CONECT 130 129 285 CONECT 131 32 132 133 286 CONECT 132 131 287 CONECT 133 131 134 27 288 CONECT 134 133 289 CONECT 135 25 136 CONECT 136 135 137 20 290 CONECT 137 136 291 292 293 CONECT 138 18 139 140 294 CONECT 139 138 295 CONECT 140 138 141 13 296 CONECT 141 140 297 CONECT 142 11 143 144 298 CONECT 143 142 299 CONECT 144 142 145 6 300 CONECT 145 144 301 CONECT 146 4 147 148 302 CONECT 147 146 303 CONECT 148 146 149 150 304 CONECT 149 148 305 CONECT 150 148 151 2 306 CONECT 151 150 152 307 CONECT 152 151 153 161 308 CONECT 153 152 154 309 CONECT 154 153 155 157 CONECT 155 154 156 310 311 CONECT 156 155 312 CONECT 157 154 158 159 313 CONECT 158 157 314 CONECT 159 157 160 161 315 CONECT 160 159 316 CONECT 161 159 162 152 317 CONECT 162 161 318 CONECT 163 1 CONECT 164 1 CONECT 165 1 CONECT 166 2 CONECT 167 4 CONECT 168 6 CONECT 169 7 CONECT 170 8 CONECT 171 8 CONECT 172 9 CONECT 173 11 CONECT 174 13 CONECT 175 15 CONECT 176 15 CONECT 177 16 CONECT 178 17 CONECT 179 18 CONECT 180 19 CONECT 181 20 CONECT 182 21 CONECT 183 22 CONECT 184 23 CONECT 185 24 CONECT 186 25 CONECT 187 27 CONECT 188 28 CONECT 189 29 CONECT 190 29 CONECT 191 30 CONECT 192 32 CONECT 193 34 CONECT 194 36 CONECT 195 36 CONECT 196 37 CONECT 197 38 CONECT 198 39 CONECT 199 40 CONECT 200 41 CONECT 201 42 CONECT 202 43 CONECT 203 44 CONECT 204 45 CONECT 205 46 CONECT 206 48 CONECT 207 49 CONECT 208 50 CONECT 209 50 CONECT 210 51 CONECT 211 53 CONECT 212 55 CONECT 213 57 CONECT 214 57 CONECT 215 58 CONECT 216 59 CONECT 217 60 CONECT 218 61 CONECT 219 62 CONECT 220 63 CONECT 221 64 CONECT 222 65 CONECT 223 66 CONECT 224 67 CONECT 225 69 CONECT 226 70 CONECT 227 71 CONECT 228 71 CONECT 229 72 CONECT 230 74 CONECT 231 76 CONECT 232 77 CONECT 233 78 CONECT 234 78 CONECT 235 79 CONECT 236 81 CONECT 237 83 CONECT 238 84 CONECT 239 85 CONECT 240 85 CONECT 241 86 CONECT 242 88 CONECT 243 90 CONECT 244 91 CONECT 245 92 CONECT 246 92 CONECT 247 93 CONECT 248 95 CONECT 249 96 CONECT 250 97 CONECT 251 98 CONECT 252 99 CONECT 253 100 CONECT 254 101 CONECT 255 102 CONECT 256 103 CONECT 257 104 CONECT 258 105 CONECT 259 106 CONECT 260 107 CONECT 261 108 CONECT 262 109 CONECT 263 110 CONECT 264 111 CONECT 265 112 CONECT 266 114 CONECT 267 115 CONECT 268 115 CONECT 269 115 CONECT 270 116 CONECT 271 117 CONECT 272 118 CONECT 273 119 CONECT 274 120 CONECT 275 121 CONECT 276 122 CONECT 277 123 CONECT 278 125 CONECT 279 126 CONECT 280 126 CONECT 281 126 CONECT 282 127 CONECT 283 128 CONECT 284 129 CONECT 285 130 CONECT 286 131 CONECT 287 132 CONECT 288 133 CONECT 289 134 CONECT 290 136 CONECT 291 137 CONECT 292 137 CONECT 293 137 CONECT 294 138 CONECT 295 139 CONECT 296 140 CONECT 297 141 CONECT 298 142 CONECT 299 143 CONECT 300 144 CONECT 301 145 CONECT 302 146 CONECT 303 147 CONECT 304 148 CONECT 305 149 CONECT 306 150 CONECT 307 151 CONECT 308 152 CONECT 309 153 CONECT 310 155 CONECT 311 155 CONECT 312 156 CONECT 313 157 CONECT 314 158 CONECT 315 159 CONECT 316 160 CONECT 317 161 CONECT 318 162 MASTER 0 0 0 0 0 0 0 0 318 0 664 0 END SMILES for NP0007597 (Acarviostatin IV03)[H]OC([H])([H])C1=C([H])[C@]([H])(N([H])[C@]2([H])[C@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])C(=C([H])[C@]([H])(N([H])[C@]5([H])[C@]([H])(O[C@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]7([H])C(=C([H])[C@]([H])(N([H])[C@]8([H])[C@]([H])(O[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]%10([H])C(=C([H])[C@]([H])(N([H])[C@]%11([H])[C@]([H])(O[C@]([H])(O[C@@]%12([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]%13([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]%14([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]%15([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])O[C@]%15([H])C([H])([H])O[H])O[C@]%14([H])C([H])([H])O[H])O[C@]%13([H])C([H])([H])O[H])O[C@]%12([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]%11([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]%10([H])O[H])C([H])([H])O[H])O[C@]9([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])O[H])O[C@]6([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])O[H])O[C@]3([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0007597 (Acarviostatin IV03)InChI=1S/C94H156N4O64/c1-20-39(95-28-5-24(9-99)43(110)52(119)44(28)111)48(115)64(131)85(142-20)156-78-33(14-104)147-89(68(135)57(78)124)153-74-25(10-100)6-29(45(112)53(74)120)96-40-21(2)143-86(65(132)49(40)116)157-79-34(15-105)148-90(69(136)58(79)125)154-75-26(11-101)7-30(46(113)54(75)121)97-41-22(3)144-87(66(133)50(41)117)158-80-35(16-106)149-91(70(137)59(80)126)155-76-27(12-102)8-31(47(114)55(76)122)98-42-23(4)145-88(67(134)51(42)118)159-81-36(17-107)150-93(71(138)60(81)127)161-83-38(19-109)152-94(73(140)62(83)129)162-82-37(18-108)151-92(72(139)61(82)128)160-77-32(13-103)146-84(141)63(130)56(77)123/h5-8,20-23,28-141H,9-19H2,1-4H3/t20-,21-,22-,23-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94+/m1/s1 3D Structure for NP0007597 (Acarviostatin IV03) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C94H156N4O64 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2366.2460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2364.90754 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-{[(1S,4R,5R,6S)-4-{[(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](N[C@@H]4[C@@H](C)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](N[C@@H]7[C@@H](C)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](N[C@@H]%10[C@@H](C)O[C@H](O[C@@H]%11[C@@H](CO)O[C@H](O[C@@H]%12[C@@H](CO)O[C@@H](O[C@@H]%13[C@@H](CO)O[C@@H](O[C@@H]%14[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)C=C9CO)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C=C6CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)C=C3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C94H156N4O64/c1-20-39(95-28-5-24(9-99)43(110)52(119)44(28)111)48(115)64(131)85(142-20)156-78-33(14-104)147-89(68(135)57(78)124)153-74-25(10-100)6-29(45(112)53(74)120)96-40-21(2)143-86(65(132)49(40)116)157-79-34(15-105)148-90(69(136)58(79)125)154-75-26(11-101)7-30(46(113)54(75)121)97-41-22(3)144-87(66(133)50(41)117)158-80-35(16-106)149-91(70(137)59(80)126)155-76-27(12-102)8-31(47(114)55(76)122)98-42-23(4)145-88(67(134)51(42)118)159-81-36(17-107)150-93(71(138)60(81)127)161-83-38(19-109)152-94(73(140)62(83)129)162-82-37(18-108)151-92(72(139)61(82)128)160-77-32(13-103)146-84(141)63(130)56(77)123/h5-8,20-23,28-141H,9-19H2,1-4H3/t20-,21-,22-,23-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PKKBNJVMOIYEKD-WRHNPYGWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024631 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720562 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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