Showing NP-Card for A-40926 PB (NP0017905)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:32:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017905 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-40926 PB | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A-40926 PB is found in Actinomadura. Based on a literature review very few articles have been published on A-40926 PB. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017905 (A-40926 PB)
Mrv1652307042107383D
215227 0 0 0 0 999 V2000
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39155 1 0 0 0 0
40156 1 0 0 0 0
40157 1 0 0 0 0
41158 1 0 0 0 0
41159 1 0 0 0 0
42160 1 0 0 0 0
42161 1 0 0 0 0
43162 1 0 0 0 0
43163 1 0 0 0 0
44164 1 0 0 0 0
44165 1 0 0 0 0
45166 1 1 0 0 0
46167 1 0 0 0 0
46168 1 0 0 0 0
46169 1 0 0 0 0
47170 1 0 0 0 0
47171 1 0 0 0 0
47172 1 0 0 0 0
50173 1 0 0 0 0
51174 1 0 0 0 0
53175 1 0 0 0 0
56176 1 6 0 0 0
57177 1 0 0 0 0
58178 1 6 0 0 0
59179 1 0 0 0 0
62180 1 6 0 0 0
63181 1 0 0 0 0
66182 1 1 0 0 0
67183 1 0 0 0 0
70184 1 1 0 0 0
71185 1 0 0 0 0
75186 1 0 0 0 0
77187 1 0 0 0 0
79188 1 0 0 0 0
84189 1 0 0 0 0
86190 1 0 0 0 0
87191 1 0 0 0 0
89192 1 0 0 0 0
91193 1 0 0 0 0
92194 1 0 0 0 0
94195 1 0 0 0 0
96196 1 0 0 0 0
100197 1 1 0 0 0
102198 1 6 0 0 0
103199 1 0 0 0 0
103200 1 0 0 0 0
106201 1 0 0 0 0
106202 1 0 0 0 0
106203 1 0 0 0 0
108204 1 1 0 0 0
109205 1 0 0 0 0
110206 1 6 0 0 0
111207 1 0 0 0 0
112208 1 6 0 0 0
113209 1 0 0 0 0
114210 1 0 0 0 0
116211 1 0 0 0 0
117212 1 0 0 0 0
119213 1 1 0 0 0
122214 1 0 0 0 0
123215 1 0 0 0 0
M END
3D MOL for NP0017905 (A-40926 PB)
RDKit 3D
215227 0 0 0 0 0 0 0 0999 V2000
2.4401 8.9010 7.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 10.2895 7.5597 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 10.6212 6.1793 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0771 10.1209 5.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 10.5607 5.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 9.3556 4.2249 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 7.9507 3.8630 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4153 7.3717 4.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 5.9055 4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 5.5229 3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 4.1425 2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 3.2190 3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 3.6250 4.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8116 4.9644 4.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 1.7949 2.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 1.6582 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.3637 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 2.2132 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 1.3254 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 0.6198 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 0.7756 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 0.0673 0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5976 -0.1665 0.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3311 0.6180 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6245 0.7056 0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4999 1.4558 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0131 1.8710 -1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8094 1.6914 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.2346 -0.2588 1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4305 -1.6513 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.1190 -1.5510 0.5191 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2256 -2.6413 0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.9010 -0.3774 -1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -1.3300 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4979 -2.2284 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -3.1159 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 -3.0590 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 -2.1327 -3.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 -1.2427 -3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0287 0.0462 -3.1539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3782 0.7396 -1.4065 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7864 1.8457 -0.7184 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 2.1002 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 1.3147 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 2.9619 0.2966 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5842 4.2169 -0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 5.2467 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 5.5767 -0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3916 6.0260 1.2495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6849 6.6914 1.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 7.7501 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 8.7831 1.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 6.9262 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 7.3741 2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 8.3503 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 8.8711 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 8.4463 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 8.9636 -1.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5394 7.0305 -1.3810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 9.0044 3.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 9.4578 4.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 9.9051 4.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 10.2435 5.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4903 9.6926 7.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0186 -3.2248 -0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3188 -3.6377 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3723 -4.9512 -0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 8.2378 7.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 8.5593 7.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 8.6898 8.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 10.7872 7.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 11.7634 6.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 9.9178 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2094 7.5291 4.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 7.6650 5.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 8.0920 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2286 6.0828 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 4.0569 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 3.0091 4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 5.0360 5.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 2.9826 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 1.2878 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0897 0.2249 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5062 1.2948 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3892 1.2731 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8525 -1.0285 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 -1.1148 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2338 -1.5204 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0294 -2.7231 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4284 -1.6080 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -2.9108 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 -4.5186 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5396 -5.4904 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3100 -5.3302 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 -4.1227 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -5.9465 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 -7.0270 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4270 -5.4935 -3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -6.6055 -3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -7.3405 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4545 -8.4539 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 -6.9322 -5.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -8.0594 -5.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -9.9101 -4.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7747 -9.3761 -6.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0157 -11.6474 -4.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3693 -3.7865 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8436 -1.9062 -4.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1288 3.4692 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 4.2301 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 5.1903 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 6.2674 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5710 10.0991 3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 10.4075 7.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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4 5 2 0
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7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
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12 13 1 0
13 14 2 0
12 15 1 0
15 16 1 0
16 17 1 0
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18 19 1 0
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20 21 1 0
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22 23 1 0
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26 27 2 0
26 28 1 0
25 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
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56 58 1 0
58 59 1 0
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103104 1 0
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102108 1 0
108109 1 0
108110 1 0
110111 1 0
110112 1 0
112113 1 0
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114115 1 0
115116 1 0
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117118 1 0
118119 1 0
119120 1 0
120121 2 0
120122 1 0
119123 1 0
123124 1 0
124125 2 0
85 3 1 0
96 90 2 0
118 97 2 0
72 7 1 0
80 74 2 0
88 83 2 0
112100 1 0
14 9 1 0
21 16 2 0
33 23 1 0
54 49 1 0
124 58 1 0
66 18 1 0
1126 1 0
1127 1 0
1128 1 0
2129 1 0
3130 1 1
6131 1 0
7132 1 1
8133 1 0
8134 1 0
10135 1 0
11136 1 0
13137 1 0
14138 1 0
17139 1 0
19140 1 0
23141 1 1
25142 1 1
28143 1 0
29144 1 6
30145 1 0
31146 1 1
32147 1 0
33148 1 6
34149 1 0
37150 1 0
37151 1 0
38152 1 0
38153 1 0
39154 1 0
39155 1 0
40156 1 0
40157 1 0
41158 1 0
41159 1 0
42160 1 0
42161 1 0
43162 1 0
43163 1 0
44164 1 0
44165 1 0
45166 1 1
46167 1 0
46168 1 0
46169 1 0
47170 1 0
47171 1 0
47172 1 0
50173 1 0
51174 1 0
53175 1 0
56176 1 6
57177 1 0
58178 1 6
59179 1 0
62180 1 6
63181 1 0
66182 1 1
67183 1 0
70184 1 1
71185 1 0
75186 1 0
77187 1 0
79188 1 0
84189 1 0
86190 1 0
87191 1 0
89192 1 0
91193 1 0
92194 1 0
94195 1 0
96196 1 0
100197 1 1
102198 1 6
103199 1 0
103200 1 0
106201 1 0
106202 1 0
106203 1 0
108204 1 1
109205 1 0
110206 1 6
111207 1 0
112208 1 6
113209 1 0
114210 1 0
116211 1 0
117212 1 0
119213 1 1
122214 1 0
123215 1 0
M END
3D SDF for NP0017905 (A-40926 PB)
Mrv1652307042107383D
215227 0 0 0 0 999 V2000
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123215 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017905
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@@]4([H])N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C5=C([H])C(OC6=C([H])C(=C(Cl)C(O[H])=C6[H])[C@]([H])(N([H])C4=O)C(=O)N([H])[C@]4([H])C(C([H])=C2OC2=C([H])C([H])=C(C([H])=C2Cl)[C@@]([H])(O[H])[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C4=O)C4=C([H])C(=C(O[H])C([H])=C4[H])C4=C(C([H])=C(O[H])C([H])=C4O[C@@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(N([H])C2=O)C(=O)O[H])=C3[H])=C(O[H])C([H])=C5[H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C85H90Cl2N8O30/c1-34(2)11-9-7-5-6-8-10-12-58(101)90-67-70(104)72(106)75(83(116)117)125-84(67)124-74-55-27-40-28-56(74)121-52-22-17-39(25-47(52)86)68(102)66-81(113)94-65(82(114)115)45-29-41(97)30-54(122-85-73(107)71(105)69(103)57(123-85)33-118-35(3)96)59(45)44-24-37(15-20-49(44)98)62(78(110)95-66)91-79(111)63(40)92-80(112)64-46-31-43(32-51(100)60(46)87)120-53-26-38(16-21-50(53)99)61(88-4)77(109)89-48(76(108)93-64)23-36-13-18-42(119-55)19-14-36/h13-22,24-32,34,48,57,61-73,75,84-85,88,97-100,102-107H,5-12,23,33H2,1-4H3,(H,89,109)(H,90,101)(H,91,111)(H,92,112)(H,93,108)(H,94,113)(H,95,110)(H,114,115)(H,116,117)/t48-,57-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,75+,84-,85+/m1/s1
> <INCHI_KEY>
RUZXTUGXTHXXHX-KQPWHZEWSA-N
> <FORMULA>
C85H90Cl2N8O30
> <MOLECULAR_WEIGHT>
1774.58
> <EXACT_MASS>
1772.5139889
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
215
> <JCHEM_AVERAGE_POLARIZABILITY>
179.1752578138213
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanamido)oxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
> <ALOGPS_LOGP>
3.39
> <JCHEM_LOGP>
1.2497996112487473
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1515090025501857
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.358580635900155
> <JCHEM_PKA_STRONGEST_BASIC>
7.603514072685163
> <JCHEM_POLAR_SURFACE_AREA>
583.5400000000002
> <JCHEM_REFRACTIVITY>
430.3359
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.11e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,19R,22R,34S,37R,40R,52S)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanamido)oxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017905 (A-40926 PB)
RDKit 3D
215227 0 0 0 0 0 0 0 0999 V2000
2.4401 8.9010 7.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3194 10.2895 7.5597 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9626 10.6212 6.1793 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0771 10.1209 5.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2076 10.5607 5.8768 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 9.3556 4.2249 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 7.9507 3.8630 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4153 7.3717 4.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 5.9055 4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4722 5.5229 3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 4.1425 2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 3.2190 3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8976 3.6250 4.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8116 4.9644 4.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6783 1.7949 2.7878 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7280 1.6582 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.3637 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 2.2132 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1921 1.3254 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3529 0.6198 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1851 0.7756 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3173 0.0673 0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5976 -0.1665 0.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3311 0.6180 -0.1775 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6245 0.7056 0.3249 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4999 1.4558 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0131 1.8710 -1.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8094 1.6914 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3071 -0.5554 0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2346 -0.2588 1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4305 -1.6513 1.2633 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0936 -2.8617 1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1190 -1.5510 0.5191 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2256 -2.6413 0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8162 -3.4235 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2474 -3.1103 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9167 -4.5914 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 -4.9750 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 -6.1092 -1.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9692 -6.4024 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -7.5347 -3.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -7.8067 -4.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -8.9513 -4.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 -9.1721 -6.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0646 -10.2822 -6.1410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5650 -11.6458 -5.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7436 -10.3247 -7.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9010 -0.3774 -1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -1.3300 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4979 -2.2284 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -3.1159 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 -3.0590 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 -2.1327 -3.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2317 -1.2427 -3.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6183 -0.1737 -4.4159 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3782 0.7396 -1.4065 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7864 1.8457 -0.7184 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 2.1002 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7074 1.3147 1.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 2.9619 0.2966 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5842 4.2169 -0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 5.2467 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 5.5767 -0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3916 6.0260 1.2495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6849 6.6914 1.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 7.7501 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 8.7831 1.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2282 6.9262 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 7.3741 2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 8.3503 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 8.8711 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 8.4463 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 8.9636 -1.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5394 7.0305 -1.3810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 9.0044 3.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2904 9.4578 4.6541 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 9.9051 4.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5771 10.2435 5.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1892 10.1292 7.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4903 9.6926 7.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 9.3541 5.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 8.9078 5.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5355 0.0704 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 0.6724 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9421 0.1869 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0474 -1.4712 0.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 -1.6170 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 -1.0701 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -2.9978 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8989 -3.7769 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8123 -3.3217 -0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9253 -4.0281 -0.5496 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0186 -3.2248 -0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8653 -3.7554 -1.7917 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2889 -3.2240 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6411 -3.6144 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8746 -3.2711 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3188 -3.6377 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6612 -2.6089 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9557 -5.2521 -1.8467 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6735 -5.6109 -2.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5864 -5.8341 -2.0151 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2811 -6.7719 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5827 -4.7103 -1.8867 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3225 -5.2689 -1.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1001 -5.0423 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 -5.5518 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0851 -4.8033 2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3723 -4.9512 -0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 8.2378 7.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3962 8.5593 7.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 8.6898 8.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 10.7872 7.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 11.7634 6.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 9.9178 3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2094 7.5291 4.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 7.6650 5.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 8.0920 3.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2286 6.0828 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 4.0569 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2007 3.0091 4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0685 5.0360 5.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 2.9826 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 1.2878 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0897 0.2249 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5062 1.2948 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3892 1.2731 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8525 -1.0285 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 -1.1148 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2338 -1.5204 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0294 -2.7231 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4284 -1.6080 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8144 -2.9108 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 -4.5186 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5396 -5.4904 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3100 -5.3302 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 -4.1227 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6005 -5.9465 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0043 -7.0270 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4270 -5.4935 -3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -6.6055 -3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -7.3405 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4545 -8.4539 -2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9310 -6.9322 -5.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2874 -8.0594 -5.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1288 3.4692 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 4.2301 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 5.1903 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 6.2674 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017905 (A-40926 PB)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 2.440 8.901 7.831 0.00 0.00 C+0 HETATM 2 N UNK 0 2.319 10.290 7.560 0.00 0.00 N+0 HETATM 3 C UNK 0 1.963 10.621 6.179 0.00 0.00 C+0 HETATM 4 C UNK 0 3.077 10.121 5.354 0.00 0.00 C+0 HETATM 5 O UNK 0 4.208 10.561 5.877 0.00 0.00 O+0 HETATM 6 N UNK 0 3.168 9.356 4.225 0.00 0.00 N+0 HETATM 7 C UNK 0 3.057 7.951 3.863 0.00 0.00 C+0 HETATM 8 C UNK 0 4.415 7.372 4.339 0.00 0.00 C+0 HETATM 9 C UNK 0 4.610 5.906 4.066 0.00 0.00 C+0 HETATM 10 C UNK 0 5.472 5.523 3.064 0.00 0.00 C+0 HETATM 11 C UNK 0 5.512 4.143 2.655 0.00 0.00 C+0 HETATM 12 C UNK 0 4.736 3.219 3.218 0.00 0.00 C+0 HETATM 13 C UNK 0 3.898 3.625 4.231 0.00 0.00 C+0 HETATM 14 C UNK 0 3.812 4.964 4.678 0.00 0.00 C+0 HETATM 15 O UNK 0 4.678 1.795 2.788 0.00 0.00 O+0 HETATM 16 C UNK 0 3.728 1.658 1.662 0.00 0.00 C+0 HETATM 17 C UNK 0 2.555 2.364 1.579 0.00 0.00 C+0 HETATM 18 C UNK 0 1.761 2.213 0.449 0.00 0.00 C+0 HETATM 19 C UNK 0 2.192 1.325 -0.569 0.00 0.00 C+0 HETATM 20 C UNK 0 3.353 0.620 -0.438 0.00 0.00 C+0 HETATM 21 C UNK 0 4.185 0.776 0.716 0.00 0.00 C+0 HETATM 22 O UNK 0 5.317 0.067 0.805 0.00 0.00 O+0 HETATM 23 C UNK 0 6.598 -0.167 0.799 0.00 0.00 C+0 HETATM 24 O UNK 0 7.331 0.618 -0.178 0.00 0.00 O+0 HETATM 25 C UNK 0 8.624 0.706 0.325 0.00 0.00 C+0 HETATM 26 C UNK 0 9.500 1.456 -0.606 0.00 0.00 C+0 HETATM 27 O UNK 0 9.013 1.871 -1.677 0.00 0.00 O+0 HETATM 28 O UNK 0 10.809 1.691 -0.315 0.00 0.00 O+0 HETATM 29 C UNK 0 9.307 -0.555 0.686 0.00 0.00 C+0 HETATM 30 O UNK 0 10.235 -0.259 1.718 0.00 0.00 O+0 HETATM 31 C UNK 0 8.431 -1.651 1.263 0.00 0.00 C+0 HETATM 32 O UNK 0 9.094 -2.862 1.061 0.00 0.00 O+0 HETATM 33 C UNK 0 7.119 -1.551 0.519 0.00 0.00 C+0 HETATM 34 N UNK 0 6.226 -2.641 0.691 0.00 0.00 N+0 HETATM 35 C UNK 0 5.816 -3.424 -0.430 0.00 0.00 C+0 HETATM 36 O UNK 0 6.247 -3.110 -1.598 0.00 0.00 O+0 HETATM 37 C UNK 0 4.917 -4.591 -0.389 0.00 0.00 C+0 HETATM 38 C UNK 0 4.429 -4.975 -1.778 0.00 0.00 C+0 HETATM 39 C UNK 0 3.459 -6.109 -1.779 0.00 0.00 C+0 HETATM 40 C UNK 0 2.969 -6.402 -3.184 0.00 0.00 C+0 HETATM 41 C UNK 0 1.979 -7.535 -3.212 0.00 0.00 C+0 HETATM 42 C UNK 0 1.458 -7.807 -4.613 0.00 0.00 C+0 HETATM 43 C UNK 0 0.465 -8.951 -4.633 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.065 -9.172 -6.030 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.065 -10.282 -6.141 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.565 -11.646 -5.766 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.744 -10.325 -7.477 0.00 0.00 C+0 HETATM 48 O UNK 0 3.901 -0.377 -1.349 0.00 0.00 O+0 HETATM 49 C UNK 0 2.831 -1.330 -1.808 0.00 0.00 C+0 HETATM 50 C UNK 0 2.498 -2.228 -0.870 0.00 0.00 C+0 HETATM 51 C UNK 0 1.405 -3.116 -1.174 0.00 0.00 C+0 HETATM 52 C UNK 0 0.723 -3.059 -2.366 0.00 0.00 C+0 HETATM 53 C UNK 0 1.146 -2.133 -3.293 0.00 0.00 C+0 HETATM 54 C UNK 0 2.232 -1.243 -3.004 0.00 0.00 C+0 HETATM 55 Cl UNK 0 2.618 -0.174 -4.416 0.00 0.00 Cl+0 HETATM 56 C UNK 0 -0.686 -3.691 -2.424 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.756 -5.040 -2.346 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.577 -2.928 -1.380 0.00 0.00 C+0 HETATM 59 N UNK 0 -1.138 -1.558 -1.388 0.00 0.00 N+0 HETATM 60 C UNK 0 -1.465 -0.338 -1.992 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.029 0.046 -3.154 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.378 0.740 -1.407 0.00 0.00 C+0 HETATM 63 N UNK 0 -1.786 1.846 -0.718 0.00 0.00 N+0 HETATM 64 C UNK 0 -0.733 2.100 0.136 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.707 1.315 1.236 0.00 0.00 O+0 HETATM 66 C UNK 0 0.432 2.962 0.297 0.00 0.00 C+0 HETATM 67 N UNK 0 0.584 4.217 -0.456 0.00 0.00 N+0 HETATM 68 C UNK 0 1.449 5.247 -0.013 0.00 0.00 C+0 HETATM 69 O UNK 0 2.434 5.577 -0.772 0.00 0.00 O+0 HETATM 70 C UNK 0 1.392 6.026 1.250 0.00 0.00 C+0 HETATM 71 N UNK 0 2.685 6.691 1.551 0.00 0.00 N+0 HETATM 72 C UNK 0 3.048 7.750 2.370 0.00 0.00 C+0 HETATM 73 O UNK 0 3.476 8.783 1.674 0.00 0.00 O+0 HETATM 74 C UNK 0 0.228 6.926 1.393 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.385 7.374 2.578 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.347 8.350 2.425 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.735 8.871 1.208 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.161 8.446 0.031 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.550 8.964 -1.182 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.179 7.471 0.174 0.00 0.00 C+0 HETATM 81 Cl UNK 0 0.539 7.030 -1.381 0.00 0.00 Cl+0 HETATM 82 O UNK 0 -2.056 9.004 3.500 0.00 0.00 O+0 HETATM 83 C UNK 0 -1.290 9.458 4.654 0.00 0.00 C+0 HETATM 84 C UNK 0 0.008 9.905 4.613 0.00 0.00 C+0 HETATM 85 C UNK 0 0.577 10.243 5.820 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.189 10.129 7.007 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.490 9.693 7.041 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.027 9.354 5.816 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.358 8.908 5.864 0.00 0.00 O+0 HETATM 90 C UNK 0 -3.535 0.070 -0.689 0.00 0.00 C+0 HETATM 91 C UNK 0 -4.748 0.672 -0.951 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.942 0.187 -0.467 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.844 -0.986 0.317 0.00 0.00 C+0 HETATM 94 O UNK 0 -7.047 -1.471 0.845 0.00 0.00 O+0 HETATM 95 C UNK 0 -4.641 -1.617 0.582 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.465 -1.070 0.086 0.00 0.00 C+0 HETATM 97 C UNK 0 -4.793 -2.998 1.148 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.899 -3.777 0.834 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.812 -3.322 -0.088 0.00 0.00 O+0 HETATM 100 C UNK 0 -7.925 -4.028 -0.550 0.00 0.00 C+0 HETATM 101 O UNK 0 -9.019 -3.225 -0.846 0.00 0.00 O+0 HETATM 102 C UNK 0 -9.865 -3.755 -1.792 0.00 0.00 C+0 HETATM 103 C UNK 0 -11.289 -3.224 -1.552 0.00 0.00 C+0 HETATM 104 O UNK 0 -11.641 -3.614 -0.240 0.00 0.00 O+0 HETATM 105 C UNK 0 -12.875 -3.271 0.281 0.00 0.00 C+0 HETATM 106 C UNK 0 -13.319 -3.638 1.648 0.00 0.00 C+0 HETATM 107 O UNK 0 -13.661 -2.609 -0.442 0.00 0.00 O+0 HETATM 108 C UNK 0 -9.956 -5.252 -1.847 0.00 0.00 C+0 HETATM 109 O UNK 0 -10.674 -5.611 -2.993 0.00 0.00 O+0 HETATM 110 C UNK 0 -8.586 -5.834 -2.015 0.00 0.00 C+0 HETATM 111 O UNK 0 -8.281 -6.772 -0.987 0.00 0.00 O+0 HETATM 112 C UNK 0 -7.583 -4.710 -1.887 0.00 0.00 C+0 HETATM 113 O UNK 0 -6.322 -5.269 -1.883 0.00 0.00 O+0 HETATM 114 C UNK 0 -6.100 -5.042 1.417 0.00 0.00 C+0 HETATM 115 C UNK 0 -5.191 -5.552 2.320 0.00 0.00 C+0 HETATM 116 O UNK 0 -5.431 -6.799 2.877 0.00 0.00 O+0 HETATM 117 C UNK 0 -4.085 -4.803 2.632 0.00 0.00 C+0 HETATM 118 C UNK 0 -3.898 -3.579 2.061 0.00 0.00 C+0 HETATM 119 C UNK 0 -2.505 -2.995 2.271 0.00 0.00 C+0 HETATM 120 C UNK 0 -2.022 -3.529 3.583 0.00 0.00 C+0 HETATM 121 O UNK 0 -0.968 -4.183 3.694 0.00 0.00 O+0 HETATM 122 O UNK 0 -2.759 -3.296 4.717 0.00 0.00 O+0 HETATM 123 N UNK 0 -1.558 -3.368 1.241 0.00 0.00 N+0 HETATM 124 C UNK 0 -1.515 -3.667 -0.094 0.00 0.00 C+0 HETATM 125 O UNK 0 -1.372 -4.951 -0.337 0.00 0.00 O+0 HETATM 126 H UNK 0 1.658 8.238 7.406 0.00 0.00 H+0 HETATM 127 H UNK 0 3.396 8.559 7.334 0.00 0.00 H+0 HETATM 128 H UNK 0 2.639 8.690 8.924 0.00 0.00 H+0 HETATM 129 H UNK 0 3.193 10.787 7.828 0.00 0.00 H+0 HETATM 130 H UNK 0 1.940 11.763 6.236 0.00 0.00 H+0 HETATM 131 H UNK 0 3.412 9.918 3.316 0.00 0.00 H+0 HETATM 132 H UNK 0 2.209 7.529 4.376 0.00 0.00 H+0 HETATM 133 H UNK 0 4.424 7.665 5.432 0.00 0.00 H+0 HETATM 134 H UNK 0 5.117 8.092 3.917 0.00 0.00 H+0 HETATM 135 H UNK 0 6.229 6.083 2.441 0.00 0.00 H+0 HETATM 136 H UNK 0 6.293 4.057 1.854 0.00 0.00 H+0 HETATM 137 H UNK 0 3.201 3.009 4.854 0.00 0.00 H+0 HETATM 138 H UNK 0 3.068 5.036 5.535 0.00 0.00 H+0 HETATM 139 H UNK 0 2.205 2.983 2.492 0.00 0.00 H+0 HETATM 140 H UNK 0 1.615 1.288 -1.567 0.00 0.00 H+0 HETATM 141 H UNK 0 7.090 0.225 1.739 0.00 0.00 H+0 HETATM 142 H UNK 0 8.506 1.295 1.290 0.00 0.00 H+0 HETATM 143 H UNK 0 11.389 1.273 0.394 0.00 0.00 H+0 HETATM 144 H UNK 0 9.852 -1.028 -0.162 0.00 0.00 H+0 HETATM 145 H UNK 0 10.474 -1.115 2.154 0.00 0.00 H+0 HETATM 146 H UNK 0 8.234 -1.520 2.327 0.00 0.00 H+0 HETATM 147 H UNK 0 10.029 -2.723 0.762 0.00 0.00 H+0 HETATM 148 H UNK 0 7.428 -1.608 -0.588 0.00 0.00 H+0 HETATM 149 H UNK 0 5.814 -2.911 1.628 0.00 0.00 H+0 HETATM 150 H UNK 0 4.062 -4.519 0.276 0.00 0.00 H+0 HETATM 151 H UNK 0 5.540 -5.490 -0.065 0.00 0.00 H+0 HETATM 152 H UNK 0 5.310 -5.330 -2.403 0.00 0.00 H+0 HETATM 153 H UNK 0 4.030 -4.123 -2.336 0.00 0.00 H+0 HETATM 154 H UNK 0 2.600 -5.947 -1.093 0.00 0.00 H+0 HETATM 155 H UNK 0 4.004 -7.027 -1.441 0.00 0.00 H+0 HETATM 156 H UNK 0 2.427 -5.494 -3.546 0.00 0.00 H+0 HETATM 157 H UNK 0 3.785 -6.606 -3.876 0.00 0.00 H+0 HETATM 158 H UNK 0 1.102 -7.340 -2.552 0.00 0.00 H+0 HETATM 159 H UNK 0 2.454 -8.454 -2.849 0.00 0.00 H+0 HETATM 160 H UNK 0 0.931 -6.932 -5.048 0.00 0.00 H+0 HETATM 161 H UNK 0 2.287 -8.059 -5.283 0.00 0.00 H+0 HETATM 162 H UNK 0 0.979 -9.910 -4.333 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.354 -8.753 -3.931 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.567 -8.262 -6.449 0.00 0.00 H+0 HETATM 165 H UNK 0 0.775 -9.376 -6.742 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.872 -10.052 -5.390 0.00 0.00 H+0 HETATM 167 H UNK 0 0.016 -11.647 -4.838 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.490 -12.263 -5.557 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.059 -12.170 -6.616 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.536 -11.250 -8.046 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.861 -10.291 -7.385 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.478 -9.489 -8.146 0.00 0.00 H+0 HETATM 173 H UNK 0 2.958 -2.474 0.132 0.00 0.00 H+0 HETATM 174 H UNK 0 1.369 -3.787 -0.282 0.00 0.00 H+0 HETATM 175 H UNK 0 0.844 -1.906 -4.343 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.275 -3.462 -3.304 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.218 -5.458 -3.087 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.568 -3.054 -1.756 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.282 -1.482 -0.716 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.896 1.204 -2.306 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.461 2.711 -0.984 0.00 0.00 H+0 HETATM 182 H UNK 0 0.129 3.469 1.288 0.00 0.00 H+0 HETATM 183 H UNK 0 0.005 4.230 -1.320 0.00 0.00 H+0 HETATM 184 H UNK 0 1.481 5.190 2.029 0.00 0.00 H+0 HETATM 185 H UNK 0 3.534 6.267 0.994 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.160 6.904 3.585 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.512 9.645 1.069 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.124 8.662 -2.031 0.00 0.00 H+0 HETATM 189 H UNK 0 0.571 10.099 3.638 0.00 0.00 H+0 HETATM 190 H UNK 0 0.236 10.408 7.987 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.066 9.616 7.958 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.788 8.665 5.006 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.869 1.580 -1.568 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.907 0.642 -0.648 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.908 -0.979 0.656 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.432 -1.350 0.461 0.00 0.00 H+0 HETATM 197 H UNK 0 -8.289 -4.832 0.103 0.00 0.00 H+0 HETATM 198 H UNK 0 -9.611 -3.425 -2.830 0.00 0.00 H+0 HETATM 199 H UNK 0 -11.256 -2.140 -1.726 0.00 0.00 H+0 HETATM 200 H UNK 0 -11.906 -3.781 -2.312 0.00 0.00 H+0 HETATM 201 H UNK 0 -13.266 -4.736 1.719 0.00 0.00 H+0 HETATM 202 H UNK 0 -12.668 -3.207 2.417 0.00 0.00 H+0 HETATM 203 H UNK 0 -14.351 -3.261 1.828 0.00 0.00 H+0 HETATM 204 H UNK 0 -10.441 -5.680 -0.940 0.00 0.00 H+0 HETATM 205 H UNK 0 -10.246 -6.407 -3.442 0.00 0.00 H+0 HETATM 206 H UNK 0 -8.433 -6.351 -2.965 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.278 -6.777 -0.950 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.647 -3.993 -2.718 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.275 -5.939 -2.580 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.972 -5.575 1.128 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.965 -6.863 3.736 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.371 -5.213 3.341 0.00 0.00 H+0 HETATM 213 H UNK 0 -2.644 -1.959 2.412 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.286 -2.963 5.572 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.552 -3.438 1.688 0.00 0.00 H+0 CONECT 1 2 126 127 128 CONECT 2 1 3 129 CONECT 3 2 4 85 130 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 131 CONECT 7 6 8 72 132 CONECT 8 7 9 133 134 CONECT 9 8 10 14 CONECT 10 9 11 135 CONECT 11 10 12 136 CONECT 12 11 13 15 CONECT 13 12 14 137 CONECT 14 13 9 138 CONECT 15 12 16 CONECT 16 15 17 21 CONECT 17 16 18 139 CONECT 18 17 19 66 CONECT 19 18 20 140 CONECT 20 19 21 48 CONECT 21 20 22 16 CONECT 22 21 23 CONECT 23 22 24 33 141 CONECT 24 23 25 CONECT 25 24 26 29 142 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 143 CONECT 29 25 30 31 144 CONECT 30 29 145 CONECT 31 29 32 33 146 CONECT 32 31 147 CONECT 33 31 34 23 148 CONECT 34 33 35 149 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 150 151 CONECT 38 37 39 152 153 CONECT 39 38 40 154 155 CONECT 40 39 41 156 157 CONECT 41 40 42 158 159 CONECT 42 41 43 160 161 CONECT 43 42 44 162 163 CONECT 44 43 45 164 165 CONECT 45 44 46 47 166 CONECT 46 45 167 168 169 CONECT 47 45 170 171 172 CONECT 48 20 49 CONECT 49 48 50 54 CONECT 50 49 51 173 CONECT 51 50 52 174 CONECT 52 51 53 56 CONECT 53 52 54 175 CONECT 54 53 55 49 CONECT 55 54 CONECT 56 52 57 58 176 CONECT 57 56 177 CONECT 58 56 59 124 178 CONECT 59 58 60 179 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 90 180 CONECT 63 62 64 181 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 18 182 CONECT 67 66 68 183 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 184 CONECT 71 70 72 185 CONECT 72 71 73 7 CONECT 73 72 CONECT 74 70 75 80 CONECT 75 74 76 186 CONECT 76 75 77 82 CONECT 77 76 78 187 CONECT 78 77 79 80 CONECT 79 78 188 CONECT 80 78 81 74 CONECT 81 80 CONECT 82 76 83 CONECT 83 82 84 88 CONECT 84 83 85 189 CONECT 85 84 86 3 CONECT 86 85 87 190 CONECT 87 86 88 191 CONECT 88 87 89 83 CONECT 89 88 192 CONECT 90 62 91 96 CONECT 91 90 92 193 CONECT 92 91 93 194 CONECT 93 92 94 95 CONECT 94 93 195 CONECT 95 93 96 97 CONECT 96 95 90 196 CONECT 97 95 98 118 CONECT 98 97 99 114 CONECT 99 98 100 CONECT 100 99 101 112 197 CONECT 101 100 102 CONECT 102 101 103 108 198 CONECT 103 102 104 199 200 CONECT 104 103 105 CONECT 105 104 106 107 CONECT 106 105 201 202 203 CONECT 107 105 CONECT 108 102 109 110 204 CONECT 109 108 205 CONECT 110 108 111 112 206 CONECT 111 110 207 CONECT 112 110 113 100 208 CONECT 113 112 209 CONECT 114 98 115 210 CONECT 115 114 116 117 CONECT 116 115 211 CONECT 117 115 118 212 CONECT 118 117 119 97 CONECT 119 118 120 123 213 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 214 CONECT 123 119 124 215 CONECT 124 123 125 58 CONECT 125 124 CONECT 126 1 CONECT 127 1 CONECT 128 1 CONECT 129 2 CONECT 130 3 CONECT 131 6 CONECT 132 7 CONECT 133 8 CONECT 134 8 CONECT 135 10 CONECT 136 11 CONECT 137 13 CONECT 138 14 CONECT 139 17 CONECT 140 19 CONECT 141 23 CONECT 142 25 CONECT 143 28 CONECT 144 29 CONECT 145 30 CONECT 146 31 CONECT 147 32 CONECT 148 33 CONECT 149 34 CONECT 150 37 CONECT 151 37 CONECT 152 38 CONECT 153 38 CONECT 154 39 CONECT 155 39 CONECT 156 40 CONECT 157 40 CONECT 158 41 CONECT 159 41 CONECT 160 42 CONECT 161 42 CONECT 162 43 CONECT 163 43 CONECT 164 44 CONECT 165 44 CONECT 166 45 CONECT 167 46 CONECT 168 46 CONECT 169 46 CONECT 170 47 CONECT 171 47 CONECT 172 47 CONECT 173 50 CONECT 174 51 CONECT 175 53 CONECT 176 56 CONECT 177 57 CONECT 178 58 CONECT 179 59 CONECT 180 62 CONECT 181 63 CONECT 182 66 CONECT 183 67 CONECT 184 70 CONECT 185 71 CONECT 186 75 CONECT 187 77 CONECT 188 79 CONECT 189 84 CONECT 190 86 CONECT 191 87 CONECT 192 89 CONECT 193 91 CONECT 194 92 CONECT 195 94 CONECT 196 96 CONECT 197 100 CONECT 198 102 CONECT 199 103 CONECT 200 103 CONECT 201 106 CONECT 202 106 CONECT 203 106 CONECT 204 108 CONECT 205 109 CONECT 206 110 CONECT 207 111 CONECT 208 112 CONECT 209 113 CONECT 210 114 CONECT 211 116 CONECT 212 117 CONECT 213 119 CONECT 214 122 CONECT 215 123 MASTER 0 0 0 0 0 0 0 0 215 0 454 0 END SMILES for NP0017905 (A-40926 PB)[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C3OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@@]4([H])N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C5=C([H])C(OC6=C([H])C(=C(Cl)C(O[H])=C6[H])[C@]([H])(N([H])C4=O)C(=O)N([H])[C@]4([H])C(C([H])=C2OC2=C([H])C([H])=C(C([H])=C2Cl)[C@@]([H])(O[H])[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C4=O)C4=C([H])C(=C(O[H])C([H])=C4[H])C4=C(C([H])=C(O[H])C([H])=C4O[C@@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4([H])O[H])[C@]([H])(N([H])C2=O)C(=O)O[H])=C3[H])=C(O[H])C([H])=C5[H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0017905 (A-40926 PB)InChI=1S/C85H90Cl2N8O30/c1-34(2)11-9-7-5-6-8-10-12-58(101)90-67-70(104)72(106)75(83(116)117)125-84(67)124-74-55-27-40-28-56(74)121-52-22-17-39(25-47(52)86)68(102)66-81(113)94-65(82(114)115)45-29-41(97)30-54(122-85-73(107)71(105)69(103)57(123-85)33-118-35(3)96)59(45)44-24-37(15-20-49(44)98)62(78(110)95-66)91-79(111)63(40)92-80(112)64-46-31-43(32-51(100)60(46)87)120-53-26-38(16-21-50(53)99)61(88-4)77(109)89-48(76(108)93-64)23-36-13-18-42(119-55)19-14-36/h13-22,24-32,34,48,57,61-73,75,84-85,88,97-100,102-107H,5-12,23,33H2,1-4H3,(H,89,109)(H,90,101)(H,91,111)(H,92,112)(H,93,108)(H,94,113)(H,95,110)(H,114,115)(H,116,117)/t48-,57-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,75+,84-,85+/m1/s1 3D Structure for NP0017905 (A-40926 PB) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C85H90Cl2N8O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1774.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1772.51399 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,19R,22R,34S,37R,40R,52S)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanamido)oxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,19R,22R,34S,37R,40R,52S)-47-{[(2R,3S,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-64-{[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanamido)oxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,49-pentahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CN[C@@H]1C2=CC(OC3=CC(O)=C(Cl)C(=C3)[C@@H]3NC(=O)[C@@H](CC4=CC=C(OC5=CC6=CC(OC7=C(Cl)C=C(C=C7)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)C3=CC(=C(O)C=C3)C3=C(O[C@H]6O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]6O)C=C(O)C=C3[C@H](NC7=O)C(O)=O)=C5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)C=C4)NC1=O)=C(O)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H90Cl2N8O30/c1-34(2)11-9-7-5-6-8-10-12-58(101)90-67-70(104)72(106)75(83(116)117)125-84(67)124-74-55-27-40-28-56(74)121-52-22-17-39(25-47(52)86)68(102)66-81(113)94-65(82(114)115)45-29-41(97)30-54(122-85-73(107)71(105)69(103)57(123-85)33-118-35(3)96)59(45)44-24-37(15-20-49(44)98)62(78(110)95-66)91-79(111)63(40)92-80(112)64-46-31-43(32-51(100)60(46)87)120-53-26-38(16-21-50(53)99)61(88-4)77(109)89-48(76(108)93-64)23-36-13-18-42(119-55)19-14-36/h13-22,24-32,34,48,57,61-73,75,84-85,88,97-100,102-107H,5-12,23,33H2,1-4H3,(H,89,109)(H,90,101)(H,91,111)(H,92,112)(H,93,108)(H,94,113)(H,95,110)(H,114,115)(H,116,117)/t48-,57-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,75+,84-,85+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RUZXTUGXTHXXHX-KQPWHZEWSA-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 | NPA020378 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438715 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588813 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
