Showing NP-Card for Cyphomycin (NP0019168)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:45:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019168 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyphomycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyphomycin is found in Streptomyces sp. ISID311. Cyphomycin was first documented in 2019 (PMID: 30705269). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0019168 (Cyphomycin)
Mrv1652307042107443D
225230 0 0 0 0 999 V2000
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28132 1 0 0 0 0
31133 1 0 0 0 0
33134 1 0 0 0 0
33135 1 0 0 0 0
33136 1 0 0 0 0
36137 1 1 0 0 0
37138 1 0 0 0 0
37139 1 0 0 0 0
37140 1 0 0 0 0
39141 1 1 0 0 0
40142 1 0 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
42145 1 6 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
43148 1 0 0 0 0
44149 1 1 0 0 0
45150 1 0 0 0 0
46151 1 6 0 0 0
47152 1 0 0 0 0
47153 1 0 0 0 0
47154 1 0 0 0 0
48155 1 1 0 0 0
49156 1 0 0 0 0
50157 1 6 0 0 0
51158 1 0 0 0 0
51159 1 0 0 0 0
51160 1 0 0 0 0
52161 1 1 0 0 0
56162 1 0 0 0 0
57163 1 0 0 0 0
58164 1 6 0 0 0
59165 1 0 0 0 0
59166 1 0 0 0 0
59167 1 0 0 0 0
60168 1 1 0 0 0
61169 1 0 0 0 0
62170 1 0 0 0 0
62171 1 0 0 0 0
63172 1 1 0 0 0
64173 1 0 0 0 0
65174 1 0 0 0 0
65175 1 0 0 0 0
66176 1 0 0 0 0
66177 1 0 0 0 0
67178 1 0 0 0 0
67179 1 0 0 0 0
68180 1 6 0 0 0
69181 1 0 0 0 0
70182 1 0 0 0 0
70183 1 0 0 0 0
71184 1 0 0 0 0
71185 1 0 0 0 0
72186 1 1 0 0 0
73187 1 0 0 0 0
73188 1 0 0 0 0
73189 1 0 0 0 0
74190 1 1 0 0 0
75191 1 0 0 0 0
79192 1 0 0 0 0
80193 1 0 0 0 0
80194 1 0 0 0 0
81195 1 6 0 0 0
82196 1 0 0 0 0
83197 1 0 0 0 0
83198 1 0 0 0 0
84199 1 6 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
86202 1 6 0 0 0
87203 1 0 0 0 0
88204 1 0 0 0 0
88205 1 0 0 0 0
89206 1 6 0 0 0
90207 1 0 0 0 0
91208 1 0 0 0 0
91209 1 0 0 0 0
92210 1 6 0 0 0
93211 1 0 0 0 0
94212 1 0 0 0 0
94213 1 0 0 0 0
95214 1 0 0 0 0
95215 1 0 0 0 0
96216 1 0 0 0 0
96217 1 0 0 0 0
97218 1 1 0 0 0
98219 1 0 0 0 0
99220 1 0 0 0 0
100221 1 0 0 0 0
101222 1 1 0 0 0
102223 1 0 0 0 0
102224 1 0 0 0 0
102225 1 0 0 0 0
M END
3D MOL for NP0019168 (Cyphomycin)
RDKit 3D
225230 0 0 0 0 0 0 0 0999 V2000
4.3368 -2.4349 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -2.0245 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0110 -0.6803 -0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3329 -0.7369 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 -0.0975 0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0299 1.0039 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3418 0.6257 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2296 0.5161 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2366 1.7021 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0001 -0.5771 -0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6677 -0.1816 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0230 -0.4492 0.9862 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4932 -1.3275 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9978 -1.2111 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5389 -0.7542 0.9569 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9547 -0.5546 0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7758 -1.2217 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1848 -1.9937 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2337 -1.0689 0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7853 -1.9130 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6606 0.3606 -0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1115 0.7707 -1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1108 0.5452 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5655 1.7387 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9145 1.9796 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8125 0.9896 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3615 -0.2003 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0050 -0.4229 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3317 -1.2302 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8941 -2.3110 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7618 -0.9963 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1944 0.1468 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6354 0.4808 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2460 1.1981 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6520 2.2908 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9600 0.6324 0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9686 0.8596 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6770 0.7801 1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9712 -1.6017 0.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4264 -2.3961 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 -1.0084 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -0.0564 -1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7528 1.2444 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 0.3132 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2223 1.2262 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 0.9713 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4005 0.0480 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 1.4460 -0.5067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2927 2.1100 -1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 0.4138 0.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7535 -0.2920 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 0.9587 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3096 1.3230 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 0.6499 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 0.1865 -2.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 0.3335 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 1.2014 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0549 2.6328 -2.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7672 2.9904 -3.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6771 3.4125 -0.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7566 4.3555 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9577 4.1051 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8033 4.4610 -0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5418 5.6254 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6412 3.3053 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2368 3.5518 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9352 2.3182 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4265 2.3739 1.9403 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6659 2.0602 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1929 1.4752 2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8990 0.3484 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3878 0.5725 2.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7071 1.9661 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0597 -0.4776 1.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0497 0.1348 0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1186 -1.2643 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3042 -1.9618 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1067 -1.2551 -1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4419 -1.5252 -1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7829 0.0857 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7770 -0.1153 -3.1759 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6122 1.0780 -3.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
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-12.0854 -1.4550 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9985 -2.5345 -1.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5425 -3.7690 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9753 -2.1306 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8111 -3.0819 -0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2106 -4.3060 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 -2.5780 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8279 -2.8104 1.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4849 -1.6450 2.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9010 -3.9064 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 -3.4676 3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 -3.7013 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -2.4575 2.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5692 -2.6328 3.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -2.4563 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -1.3604 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -0.0342 1.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9935 0.5444 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3518 -2.2865 -1.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -1.5303 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -3.0289 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2132 -3.0486 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -2.0250 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -2.8099 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 -0.0034 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 0.3558 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 1.6496 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2636 1.7034 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 0.3994 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 1.4648 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9010 -0.2613 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2268 1.9709 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6765 -1.0237 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3008 -0.9222 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9988 -1.0388 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 -2.3917 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4504 -2.2107 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2776 -0.5506 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2630 -1.4726 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7100 -1.4707 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1282 -2.9136 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5930 -1.4175 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9718 -2.1270 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2040 0.9942 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5954 1.6067 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8889 2.5233 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3277 2.8851 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6865 -1.3778 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4687 -1.7431 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7817 1.0130 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8947 1.2227 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
26.2152 -0.4414 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5966 1.4129 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0092 1.0996 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6445 -0.0442 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3406 1.7242 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5292 -2.3087 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4259 -2.7932 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3447 -1.8464 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0890 -3.2701 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -0.7040 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 1.8698 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 0.8666 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 1.7563 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -0.6290 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 2.0979 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 1.8368 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 0.4610 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 -0.9449 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -0.0118 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1290 0.2067 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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36137 1 1
37138 1 0
37139 1 0
37140 1 0
39141 1 1
40142 1 0
40143 1 0
40144 1 0
42145 1 6
43146 1 0
43147 1 0
43148 1 0
44149 1 1
45150 1 0
46151 1 6
47152 1 0
47153 1 0
47154 1 0
48155 1 1
49156 1 0
50157 1 6
51158 1 0
51159 1 0
51160 1 0
52161 1 1
56162 1 0
57163 1 0
58164 1 6
59165 1 0
59166 1 0
59167 1 0
60168 1 1
61169 1 0
62170 1 0
62171 1 0
63172 1 1
64173 1 0
65174 1 0
65175 1 0
66176 1 0
66177 1 0
67178 1 0
67179 1 0
68180 1 6
69181 1 0
70182 1 0
70183 1 0
71184 1 0
71185 1 0
72186 1 1
73187 1 0
73188 1 0
73189 1 0
74190 1 1
75191 1 0
79192 1 0
80193 1 0
80194 1 0
81195 1 6
82196 1 0
83197 1 0
83198 1 0
84199 1 6
85200 1 0
85201 1 0
86202 1 6
87203 1 0
88204 1 0
88205 1 0
89206 1 6
90207 1 0
91208 1 0
91209 1 0
92210 1 6
93211 1 0
94212 1 0
94213 1 0
95214 1 0
95215 1 0
96216 1 0
96217 1 0
97218 1 1
98219 1 0
99220 1 0
100221 1 0
101222 1 1
102223 1 0
102224 1 0
102225 1 0
M END
3D SDF for NP0019168 (Cyphomycin)
Mrv1652307042107443D
225230 0 0 0 0 999 V2000
4.3368 -2.4349 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -2.0245 0.4839 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0110 -0.6803 -0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3329 -0.7369 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 -0.0975 0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0299 1.0039 -0.1246 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3418 0.6257 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2296 0.5161 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2366 1.7021 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0001 -0.5771 -0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6677 -0.1816 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0230 -0.4492 0.9862 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4932 -1.3275 2.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9978 -1.2111 2.2743 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5389 -0.7542 0.9569 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9547 -0.5546 0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7758 -1.2217 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1848 -1.9937 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2337 -1.0689 0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7853 -1.9130 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6606 0.3606 -0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1115 0.7707 -1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1108 0.5452 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5655 1.7387 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9145 1.9796 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8125 0.9896 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3615 -0.2003 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0050 -0.4229 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3317 -1.2302 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8941 -2.3110 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7618 -0.9963 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1944 0.1468 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6354 0.4808 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2460 1.1981 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6520 2.2908 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9600 0.6324 0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9686 0.8596 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6770 0.7801 1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9712 -1.6017 0.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4264 -2.3961 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 -1.0084 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -0.0564 -1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7528 1.2444 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 0.3132 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2223 1.2262 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 0.9713 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4005 0.0480 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 1.4460 -0.5067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2927 2.1100 -1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 0.4138 0.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7535 -0.2920 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 0.9587 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3096 1.3230 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 0.6499 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 0.1865 -2.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 0.3335 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 1.2014 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0549 2.6328 -2.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7672 2.9904 -3.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6771 3.4125 -0.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7566 4.3555 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9577 4.1051 -1.3751 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8033 4.4610 -0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5418 5.6254 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6412 3.3053 0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2368 3.5518 1.6634 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9352 2.3182 2.1924 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4265 2.3739 1.9403 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6659 2.0602 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1929 1.4752 2.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8990 0.3484 2.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.3878 0.5725 2.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7071 1.9661 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0597 -0.4776 1.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0497 0.1348 0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1186 -1.2643 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3042 -1.9618 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1067 -1.2551 -1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4419 -1.5252 -1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7829 0.0857 -1.6621 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7770 -0.1153 -3.1759 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6122 1.0780 -3.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6474 -1.0327 -3.5019 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.3131 -1.9587 -2.3751 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0854 -1.4550 -1.6716 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9985 -2.5345 -1.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5425 -3.7690 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9753 -2.1306 -0.5348 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8111 -3.0819 -0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2106 -4.3060 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 -2.5780 0.2326 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8279 -2.8104 1.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4849 -1.6450 2.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9010 -3.9064 2.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0770 -3.4676 3.3618 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6312 -3.7013 3.0586 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8905 -2.4575 2.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5692 -2.6328 3.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -2.4563 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -1.3604 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -0.0342 1.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9935 0.5444 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3518 -2.2865 -1.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -1.5303 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -3.0289 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2132 -3.0486 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -2.0250 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -2.8099 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 -0.0034 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 0.3558 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 1.6496 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2636 1.7034 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 0.3994 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 1.4648 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9010 -0.2613 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2268 1.9709 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6765 -1.0237 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3008 -0.9222 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9988 -1.0388 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 -2.3917 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4504 -2.2107 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2776 -0.5506 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2630 -1.4726 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7100 -1.4707 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1282 -2.9136 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5930 -1.4175 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9718 -2.1270 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2040 0.9942 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5954 1.6067 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8889 2.5233 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3277 2.8851 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6865 -1.3778 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4687 -1.7431 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7817 1.0130 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8947 1.2227 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
26.2152 -0.4414 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5966 1.4129 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0092 1.0996 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6445 -0.0442 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3406 1.7242 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5292 -2.3087 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4259 -2.7932 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3447 -1.8464 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0890 -3.2701 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -0.7040 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 1.8698 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 0.8666 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 1.7563 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -0.6290 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 2.0979 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 1.8368 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 0.4610 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 -0.9449 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -0.0118 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 2.2415 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 2.9384 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5224 -0.4071 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 0.2067 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -1.3616 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 -0.3154 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 1.8741 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 -0.6992 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2853 0.8874 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9924 2.8948 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1204 2.7030 -4.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9230 4.0815 -3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6982 2.3996 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9648 2.7095 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 4.1955 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5707 3.5134 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9649 2.4289 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.8861 2.0613 3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7315 -0.5902 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4365 0.1967 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7984 0.5257 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8334 2.0317 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4138 2.1057 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
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20126 1 0 0 0 0
20127 1 0 0 0 0
21128 1 1 0 0 0
22129 1 0 0 0 0
24130 1 0 0 0 0
25131 1 0 0 0 0
28132 1 0 0 0 0
31133 1 0 0 0 0
33134 1 0 0 0 0
33135 1 0 0 0 0
33136 1 0 0 0 0
36137 1 1 0 0 0
37138 1 0 0 0 0
37139 1 0 0 0 0
37140 1 0 0 0 0
39141 1 1 0 0 0
40142 1 0 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
42145 1 6 0 0 0
43146 1 0 0 0 0
43147 1 0 0 0 0
43148 1 0 0 0 0
44149 1 1 0 0 0
45150 1 0 0 0 0
46151 1 6 0 0 0
47152 1 0 0 0 0
47153 1 0 0 0 0
47154 1 0 0 0 0
48155 1 1 0 0 0
49156 1 0 0 0 0
50157 1 6 0 0 0
51158 1 0 0 0 0
51159 1 0 0 0 0
51160 1 0 0 0 0
52161 1 1 0 0 0
56162 1 0 0 0 0
57163 1 0 0 0 0
58164 1 6 0 0 0
59165 1 0 0 0 0
59166 1 0 0 0 0
59167 1 0 0 0 0
60168 1 1 0 0 0
61169 1 0 0 0 0
62170 1 0 0 0 0
62171 1 0 0 0 0
63172 1 1 0 0 0
64173 1 0 0 0 0
65174 1 0 0 0 0
65175 1 0 0 0 0
66176 1 0 0 0 0
66177 1 0 0 0 0
67178 1 0 0 0 0
67179 1 0 0 0 0
68180 1 6 0 0 0
69181 1 0 0 0 0
70182 1 0 0 0 0
70183 1 0 0 0 0
71184 1 0 0 0 0
71185 1 0 0 0 0
72186 1 1 0 0 0
73187 1 0 0 0 0
73188 1 0 0 0 0
73189 1 0 0 0 0
74190 1 1 0 0 0
75191 1 0 0 0 0
79192 1 0 0 0 0
80193 1 0 0 0 0
80194 1 0 0 0 0
81195 1 6 0 0 0
82196 1 0 0 0 0
83197 1 0 0 0 0
83198 1 0 0 0 0
84199 1 6 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
86202 1 6 0 0 0
87203 1 0 0 0 0
88204 1 0 0 0 0
88205 1 0 0 0 0
89206 1 6 0 0 0
90207 1 0 0 0 0
91208 1 0 0 0 0
91209 1 0 0 0 0
92210 1 6 0 0 0
93211 1 0 0 0 0
94212 1 0 0 0 0
94213 1 0 0 0 0
95214 1 0 0 0 0
95215 1 0 0 0 0
96216 1 0 0 0 0
96217 1 0 0 0 0
97218 1 1 0 0 0
98219 1 0 0 0 0
99220 1 0 0 0 0
100221 1 0 0 0 0
101222 1 1 0 0 0
102223 1 0 0 0 0
102224 1 0 0 0 0
102225 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019168
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C4([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])\C([H])=C([H])/[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H122O26/c1-13-62(99-66-38-76(12,95)74(48(11)98-66)102-65-29-27-63(47(10)97-65)100-75(94)46(9)71(92)49-23-26-58-59(31-49)61(86)30-42(5)67(58)88)43(6)69(90)44(7)70(91)45(8)72-41(4)21-25-51(79)16-14-18-52(80)32-54(82)33-55(83)34-57-35-56(84)37-77(96,103-57)73(93)68(89)40(3)20-24-50(78)17-15-19-53(81)36-60(85)39(2)22-28-64(87)101-72/h21-23,25-26,28,30-31,39-41,43-48,50-57,60,62-63,65-66,68-72,74,78-85,89-92,95-96H,13-20,24,27,29,32-38H2,1-12H3/b25-21-,28-22-/t39-,40-,41+,43+,44-,45-,46+,47-,48+,50-,51-,52-,53+,54-,55-,56+,57-,60+,62-,63+,65-,66-,68-,69-,70-,71+,72+,74+,76-,77-/m1/s1
> <INCHI_KEY>
ITSGAQYTKYPNTH-GYSGNKOWSA-N
> <FORMULA>
C77H122O26
> <MOLECULAR_WEIGHT>
1463.797
> <EXACT_MASS>
1462.822434048
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
225
> <JCHEM_AVERAGE_POLARIZABILITY>
162.0615698150487
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,6R)-6-{[(2S,3S,4R,6S)-6-{[(3R,4R,5S,6R,7R,8R)-8-[(1R,3R,5R,7R,11R,12Z,14S,15S,18Z,20R,21S,23S,27R,30R,31R,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2S,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate
> <ALOGPS_LOGP>
1.90
> <JCHEM_LOGP>
4.660548691000004
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.60465749232144
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.165366183124442
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8772845249315786
> <JCHEM_POLAR_SURFACE_AREA>
433.18000000000006
> <JCHEM_REFRACTIVITY>
380.5486999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.96e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-6-{[(2S,3S,4R,6S)-6-{[(3R,4R,5S,6R,7R,8R)-8-[(1R,3R,5R,7R,11R,12Z,14S,15S,18Z,20R,21S,23S,27R,30R,31R,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2S,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019168 (Cyphomycin)
RDKit 3D
225230 0 0 0 0 0 0 0 0999 V2000
4.3368 -2.4349 1.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -2.0245 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0110 -0.6803 -0.0474 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3329 -0.7369 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 -0.0975 0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0299 1.0039 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3418 0.6257 -0.7427 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2296 0.5161 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2366 1.7021 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0001 -0.5771 -0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6677 -0.1816 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0230 -0.4492 0.9862 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4932 -1.3275 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9978 -1.2111 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5389 -0.7542 0.9569 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9547 -0.5546 0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7758 -1.2217 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1848 -1.9937 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2337 -1.0689 0.0348 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7853 -1.9130 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6606 0.3606 -0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1115 0.7707 -1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1108 0.5452 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5655 1.7387 -0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9145 1.9796 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8125 0.9896 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3615 -0.2003 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0050 -0.4229 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3317 -1.2302 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8941 -2.3110 0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7618 -0.9963 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1944 0.1468 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6354 0.4808 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2460 1.1981 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6520 2.2908 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9600 0.6324 0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9686 0.8596 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6770 0.7801 1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9712 -1.6017 0.3217 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4264 -2.3961 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0157 -1.0084 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0727 -0.0564 -1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7528 1.2444 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 0.3132 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2223 1.2262 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 0.9713 -1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4005 0.0480 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 1.4460 -0.5067 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2927 2.1100 -1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 0.4138 0.1455 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7535 -0.2920 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 0.9587 0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3096 1.3230 -0.9058 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 0.6499 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 0.1865 -2.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 0.3335 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 1.2014 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0549 2.6328 -2.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7672 2.9904 -3.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6771 3.4125 -0.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7566 4.3555 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9577 4.1051 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8033 4.4610 -0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5418 5.6254 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6412 3.3053 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2368 3.5518 1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9352 2.3182 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4265 2.3739 1.9403 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6659 2.0602 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1929 1.4752 2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8990 0.3484 2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3878 0.5725 2.0937 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7071 1.9661 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0597 -0.4776 1.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0497 0.1348 0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1186 -1.2643 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3042 -1.9618 0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1067 -1.2551 -1.0612 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4419 -1.5252 -1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7829 0.0857 -1.6621 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7770 -0.1153 -3.1759 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.6122 1.0780 -3.8487 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6474 -1.0327 -3.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3131 -1.9587 -2.3751 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0854 -1.4550 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9985 -2.5345 -1.5775 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.5425 -3.7690 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9753 -2.1306 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8111 -3.0819 -0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2106 -4.3060 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 -2.5780 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8279 -2.8104 1.6983 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4849 -1.6450 2.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9010 -3.9064 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 -3.4676 3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6312 -3.7013 3.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 -2.4575 2.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5692 -2.6328 3.0911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -2.4563 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -1.3604 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 -0.0342 1.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9935 0.5444 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3518 -2.2865 -1.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -1.5303 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6820 -3.0289 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2132 -3.0486 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4684 -2.0250 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -2.8099 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0020 -0.0034 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5651 0.3558 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5122 1.6496 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2636 1.7034 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 0.3994 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 1.4648 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9010 -0.2613 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2268 1.9709 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6765 -1.0237 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3008 -0.9222 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9988 -1.0388 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 -2.3917 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4504 -2.2107 2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2776 -0.5506 3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2630 -1.4726 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7100 -1.4707 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1282 -2.9136 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5930 -1.4175 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9718 -2.1270 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2040 0.9942 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5954 1.6067 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8889 2.5233 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3277 2.8851 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6865 -1.3778 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4687 -1.7431 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7817 1.0130 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8947 1.2227 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
26.2152 -0.4414 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5966 1.4129 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0092 1.0996 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6445 -0.0442 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3406 1.7242 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5292 -2.3087 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4259 -2.7932 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3447 -1.8464 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0890 -3.2701 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -0.7040 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1291 1.8698 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6584 0.8666 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 1.7563 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -0.6290 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2718 2.0979 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 1.8368 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 0.4610 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2358 -0.9449 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2860 -0.0118 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 2.2415 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 2.9384 -1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5224 -0.4071 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 0.2067 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4791 -1.3616 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 -0.3154 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6562 1.8741 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6293 -0.6992 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2853 0.8874 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9924 2.8948 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1204 2.7030 -4.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9230 4.0815 -3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6982 2.3996 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9648 2.7095 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6411 4.1955 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5707 3.5134 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6916 5.0575 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0762 4.6814 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7308 5.9848 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3926 3.0829 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9649 2.4289 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019168 (Cyphomycin)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 4.337 -2.435 1.707 0.00 0.00 C+0 HETATM 2 C UNK 0 3.523 -2.025 0.484 0.00 0.00 C+0 HETATM 3 C UNK 0 4.011 -0.680 -0.047 0.00 0.00 C+0 HETATM 4 O UNK 0 5.333 -0.737 -0.427 0.00 0.00 O+0 HETATM 5 C UNK 0 6.202 -0.098 0.411 0.00 0.00 C+0 HETATM 6 C UNK 0 7.030 1.004 -0.125 0.00 0.00 C+0 HETATM 7 C UNK 0 8.342 0.626 -0.743 0.00 0.00 C+0 HETATM 8 C UNK 0 8.230 0.516 -2.258 0.00 0.00 C+0 HETATM 9 O UNK 0 9.237 1.702 -0.519 0.00 0.00 O+0 HETATM 10 C UNK 0 9.000 -0.577 -0.131 0.00 0.00 C+0 HETATM 11 O UNK 0 9.668 -0.182 1.038 0.00 0.00 O+0 HETATM 12 C UNK 0 11.023 -0.449 0.986 0.00 0.00 C+0 HETATM 13 C UNK 0 11.493 -1.327 2.127 0.00 0.00 C+0 HETATM 14 C UNK 0 12.998 -1.211 2.274 0.00 0.00 C+0 HETATM 15 C UNK 0 13.539 -0.754 0.957 0.00 0.00 C+0 HETATM 16 O UNK 0 14.955 -0.555 0.979 0.00 0.00 O+0 HETATM 17 C UNK 0 15.776 -1.222 0.080 0.00 0.00 C+0 HETATM 18 O UNK 0 15.185 -1.994 -0.727 0.00 0.00 O+0 HETATM 19 C UNK 0 17.234 -1.069 0.035 0.00 0.00 C+0 HETATM 20 C UNK 0 17.785 -1.913 -1.088 0.00 0.00 C+0 HETATM 21 C UNK 0 17.661 0.361 -0.188 0.00 0.00 C+0 HETATM 22 O UNK 0 17.111 0.771 -1.407 0.00 0.00 O+0 HETATM 23 C UNK 0 19.111 0.545 -0.291 0.00 0.00 C+0 HETATM 24 C UNK 0 19.566 1.739 -0.810 0.00 0.00 C+0 HETATM 25 C UNK 0 20.915 1.980 -0.941 0.00 0.00 C+0 HETATM 26 C UNK 0 21.813 0.990 -0.537 0.00 0.00 C+0 HETATM 27 C UNK 0 21.361 -0.200 -0.020 0.00 0.00 C+0 HETATM 28 C UNK 0 20.005 -0.423 0.104 0.00 0.00 C+0 HETATM 29 C UNK 0 22.332 -1.230 0.395 0.00 0.00 C+0 HETATM 30 O UNK 0 21.894 -2.311 0.866 0.00 0.00 O+0 HETATM 31 C UNK 0 23.762 -0.996 0.262 0.00 0.00 C+0 HETATM 32 C UNK 0 24.194 0.147 -0.236 0.00 0.00 C+0 HETATM 33 C UNK 0 25.635 0.481 -0.412 0.00 0.00 C+0 HETATM 34 C UNK 0 23.246 1.198 -0.661 0.00 0.00 C+0 HETATM 35 O UNK 0 23.652 2.291 -1.135 0.00 0.00 O+0 HETATM 36 C UNK 0 12.960 0.632 0.661 0.00 0.00 C+0 HETATM 37 C UNK 0 12.969 0.860 -0.817 0.00 0.00 C+0 HETATM 38 O UNK 0 11.677 0.780 1.137 0.00 0.00 O+0 HETATM 39 C UNK 0 7.971 -1.602 0.322 0.00 0.00 C+0 HETATM 40 C UNK 0 7.426 -2.396 -0.815 0.00 0.00 C+0 HETATM 41 O UNK 0 7.016 -1.008 1.107 0.00 0.00 O+0 HETATM 42 C UNK 0 3.073 -0.056 -1.040 0.00 0.00 C+0 HETATM 43 C UNK 0 3.753 1.244 -1.487 0.00 0.00 C+0 HETATM 44 C UNK 0 1.755 0.313 -0.295 0.00 0.00 C+0 HETATM 45 O UNK 0 2.222 1.226 0.683 0.00 0.00 O+0 HETATM 46 C UNK 0 0.770 0.971 -1.166 0.00 0.00 C+0 HETATM 47 C UNK 0 0.401 0.048 -2.356 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.475 1.446 -0.507 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.293 2.110 -1.487 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.335 0.414 0.146 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.754 -0.292 1.277 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.761 0.959 0.339 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.310 1.323 -0.906 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.862 0.650 -1.924 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.220 0.187 -2.967 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.302 0.334 -2.011 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.277 1.201 -1.860 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.055 2.633 -2.066 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.767 2.990 -3.377 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.677 3.413 -0.953 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.757 4.356 -0.453 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.958 4.105 -1.375 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.803 4.461 -0.173 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.542 5.625 -0.360 0.00 0.00 O+0 HETATM 65 C UNK 0 -9.641 3.305 0.295 0.00 0.00 C+0 HETATM 66 C UNK 0 -10.237 3.552 1.663 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.935 2.318 2.192 0.00 0.00 C+0 HETATM 68 C UNK 0 -12.427 2.374 1.940 0.00 0.00 C+0 HETATM 69 O UNK 0 -12.666 2.060 0.624 0.00 0.00 O+0 HETATM 70 C UNK 0 -13.193 1.475 2.886 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.899 0.348 2.199 0.00 0.00 C+0 HETATM 72 C UNK 0 -15.388 0.573 2.094 0.00 0.00 C+0 HETATM 73 C UNK 0 -15.707 1.966 1.585 0.00 0.00 C+0 HETATM 74 C UNK 0 -16.060 -0.478 1.243 0.00 0.00 C+0 HETATM 75 O UNK 0 -17.050 0.135 0.483 0.00 0.00 O+0 HETATM 76 C UNK 0 -15.119 -1.264 0.412 0.00 0.00 C+0 HETATM 77 O UNK 0 -14.304 -1.962 0.989 0.00 0.00 O+0 HETATM 78 C UNK 0 -15.107 -1.255 -1.061 0.00 0.00 C+0 HETATM 79 O UNK 0 -16.442 -1.525 -1.453 0.00 0.00 O+0 HETATM 80 C UNK 0 -14.783 0.086 -1.662 0.00 0.00 C+0 HETATM 81 C UNK 0 -14.777 -0.115 -3.176 0.00 0.00 C+0 HETATM 82 O UNK 0 -14.612 1.078 -3.849 0.00 0.00 O+0 HETATM 83 C UNK 0 -13.647 -1.033 -3.502 0.00 0.00 C+0 HETATM 84 C UNK 0 -13.313 -1.959 -2.375 0.00 0.00 C+0 HETATM 85 C UNK 0 -12.085 -1.455 -1.672 0.00 0.00 C+0 HETATM 86 C UNK 0 -10.999 -2.535 -1.577 0.00 0.00 C+0 HETATM 87 O UNK 0 -11.543 -3.769 -1.228 0.00 0.00 O+0 HETATM 88 C UNK 0 -9.975 -2.131 -0.535 0.00 0.00 C+0 HETATM 89 C UNK 0 -8.811 -3.082 -0.587 0.00 0.00 C+0 HETATM 90 O UNK 0 -9.211 -4.306 -0.055 0.00 0.00 O+0 HETATM 91 C UNK 0 -7.641 -2.578 0.233 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.828 -2.810 1.698 0.00 0.00 C+0 HETATM 93 O UNK 0 -7.485 -1.645 2.380 0.00 0.00 O+0 HETATM 94 C UNK 0 -6.901 -3.906 2.172 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.077 -3.468 3.362 0.00 0.00 C+0 HETATM 96 C UNK 0 -4.631 -3.701 3.059 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.890 -2.458 2.609 0.00 0.00 C+0 HETATM 98 O UNK 0 -2.569 -2.633 3.091 0.00 0.00 O+0 HETATM 99 C UNK 0 -3.810 -2.456 1.150 0.00 0.00 C+0 HETATM 100 C UNK 0 -3.586 -1.360 0.464 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.582 -0.034 1.080 0.00 0.00 C+0 HETATM 102 C UNK 0 -4.994 0.544 1.204 0.00 0.00 C+0 HETATM 103 O UNK 0 -14.352 -2.287 -1.548 0.00 0.00 O+0 HETATM 104 H UNK 0 4.595 -1.530 2.295 0.00 0.00 H+0 HETATM 105 H UNK 0 3.682 -3.029 2.412 0.00 0.00 H+0 HETATM 106 H UNK 0 5.213 -3.049 1.434 0.00 0.00 H+0 HETATM 107 H UNK 0 2.468 -2.025 0.764 0.00 0.00 H+0 HETATM 108 H UNK 0 3.630 -2.810 -0.319 0.00 0.00 H+0 HETATM 109 H UNK 0 4.002 -0.003 0.872 0.00 0.00 H+0 HETATM 110 H UNK 0 5.565 0.356 1.237 0.00 0.00 H+0 HETATM 111 H UNK 0 6.512 1.650 -0.867 0.00 0.00 H+0 HETATM 112 H UNK 0 7.264 1.703 0.730 0.00 0.00 H+0 HETATM 113 H UNK 0 7.166 0.399 -2.583 0.00 0.00 H+0 HETATM 114 H UNK 0 8.562 1.465 -2.753 0.00 0.00 H+0 HETATM 115 H UNK 0 8.901 -0.261 -2.639 0.00 0.00 H+0 HETATM 116 H UNK 0 9.227 1.971 0.437 0.00 0.00 H+0 HETATM 117 H UNK 0 9.677 -1.024 -0.870 0.00 0.00 H+0 HETATM 118 H UNK 0 11.301 -0.922 0.022 0.00 0.00 H+0 HETATM 119 H UNK 0 10.999 -1.039 3.078 0.00 0.00 H+0 HETATM 120 H UNK 0 11.262 -2.392 1.922 0.00 0.00 H+0 HETATM 121 H UNK 0 13.450 -2.211 2.516 0.00 0.00 H+0 HETATM 122 H UNK 0 13.278 -0.551 3.104 0.00 0.00 H+0 HETATM 123 H UNK 0 13.263 -1.473 0.168 0.00 0.00 H+0 HETATM 124 H UNK 0 17.710 -1.471 0.979 0.00 0.00 H+0 HETATM 125 H UNK 0 18.128 -2.914 -0.712 0.00 0.00 H+0 HETATM 126 H UNK 0 18.593 -1.418 -1.653 0.00 0.00 H+0 HETATM 127 H UNK 0 16.972 -2.127 -1.804 0.00 0.00 H+0 HETATM 128 H UNK 0 17.204 0.994 0.608 0.00 0.00 H+0 HETATM 129 H UNK 0 16.595 1.607 -1.305 0.00 0.00 H+0 HETATM 130 H UNK 0 18.889 2.523 -1.131 0.00 0.00 H+0 HETATM 131 H UNK 0 21.328 2.885 -1.335 0.00 0.00 H+0 HETATM 132 H UNK 0 19.686 -1.378 0.518 0.00 0.00 H+0 HETATM 133 H UNK 0 24.469 -1.743 0.562 0.00 0.00 H+0 HETATM 134 H UNK 0 25.782 1.013 -1.396 0.00 0.00 H+0 HETATM 135 H UNK 0 25.895 1.223 0.371 0.00 0.00 H+0 HETATM 136 H UNK 0 26.215 -0.441 -0.356 0.00 0.00 H+0 HETATM 137 H UNK 0 13.597 1.413 1.130 0.00 0.00 H+0 HETATM 138 H UNK 0 14.009 1.100 -1.133 0.00 0.00 H+0 HETATM 139 H UNK 0 12.645 -0.044 -1.354 0.00 0.00 H+0 HETATM 140 H UNK 0 12.341 1.724 -1.086 0.00 0.00 H+0 HETATM 141 H UNK 0 8.529 -2.309 0.977 0.00 0.00 H+0 HETATM 142 H UNK 0 6.426 -2.793 -0.569 0.00 0.00 H+0 HETATM 143 H UNK 0 7.345 -1.846 -1.772 0.00 0.00 H+0 HETATM 144 H UNK 0 8.089 -3.270 -1.020 0.00 0.00 H+0 HETATM 145 H UNK 0 2.861 -0.704 -1.883 0.00 0.00 H+0 HETATM 146 H UNK 0 3.129 1.870 -2.125 0.00 0.00 H+0 HETATM 147 H UNK 0 4.658 0.867 -2.056 0.00 0.00 H+0 HETATM 148 H UNK 0 4.127 1.756 -0.587 0.00 0.00 H+0 HETATM 149 H UNK 0 1.407 -0.629 0.089 0.00 0.00 H+0 HETATM 150 H UNK 0 2.272 2.098 0.224 0.00 0.00 H+0 HETATM 151 H UNK 0 1.272 1.837 -1.677 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.447 0.461 -2.905 0.00 0.00 H+0 HETATM 153 H UNK 0 0.236 -0.945 -1.910 0.00 0.00 H+0 HETATM 154 H UNK 0 1.286 -0.012 -3.017 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.192 2.241 0.210 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.637 2.938 -1.077 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.522 -0.407 -0.666 0.00 0.00 H+0 HETATM 158 H UNK 0 0.129 0.207 1.760 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.479 -1.362 1.087 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.480 -0.315 2.160 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.656 1.874 0.946 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.629 -0.699 -2.216 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.285 0.887 -1.575 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.992 2.895 -2.243 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.120 2.703 -4.248 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.923 4.082 -3.481 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.698 2.400 -3.512 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.965 2.709 -0.146 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.641 4.196 0.516 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.571 3.513 -2.051 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.692 5.058 -1.873 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.076 4.681 0.657 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.731 5.985 0.562 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.393 3.083 -0.462 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.965 2.429 0.379 0.00 0.00 H+0 HETATM 176 H UNK 0 -11.036 4.331 1.527 0.00 0.00 H+0 HETATM 177 H UNK 0 -9.489 3.877 2.383 0.00 0.00 H+0 HETATM 178 H UNK 0 -10.725 2.163 3.272 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.486 1.440 1.653 0.00 0.00 H+0 HETATM 180 H UNK 0 -12.752 3.421 2.162 0.00 0.00 H+0 HETATM 181 H UNK 0 -12.726 2.875 0.061 0.00 0.00 H+0 HETATM 182 H UNK 0 -12.432 1.056 3.607 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.886 2.061 3.554 0.00 0.00 H+0 HETATM 184 H UNK 0 -13.732 -0.590 2.788 0.00 0.00 H+0 HETATM 185 H UNK 0 -13.437 0.197 1.218 0.00 0.00 H+0 HETATM 186 H UNK 0 -15.798 0.526 3.141 0.00 0.00 H+0 HETATM 187 H UNK 0 -16.833 2.032 1.586 0.00 0.00 H+0 HETATM 188 H UNK 0 -15.414 2.106 0.532 0.00 0.00 H+0 HETATM 189 H UNK 0 -15.363 2.749 2.261 0.00 0.00 H+0 HETATM 190 H UNK 0 -16.586 -1.218 1.901 0.00 0.00 H+0 HETATM 191 H UNK 0 -17.726 -0.574 0.258 0.00 0.00 H+0 HETATM 192 H UNK 0 -16.477 -2.178 -2.195 0.00 0.00 H+0 HETATM 193 H UNK 0 -15.632 0.794 -1.470 0.00 0.00 H+0 HETATM 194 H UNK 0 -13.821 0.507 -1.379 0.00 0.00 H+0 HETATM 195 H UNK 0 -15.718 -0.597 -3.517 0.00 0.00 H+0 HETATM 196 H UNK 0 -14.265 1.789 -3.278 0.00 0.00 H+0 HETATM 197 H UNK 0 -13.812 -1.579 -4.476 0.00 0.00 H+0 HETATM 198 H UNK 0 -12.753 -0.381 -3.729 0.00 0.00 H+0 HETATM 199 H UNK 0 -13.001 -2.930 -2.866 0.00 0.00 H+0 HETATM 200 H UNK 0 -11.605 -0.608 -2.206 0.00 0.00 H+0 HETATM 201 H UNK 0 -12.249 -1.131 -0.632 0.00 0.00 H+0 HETATM 202 H UNK 0 -10.559 -2.626 -2.580 0.00 0.00 H+0 HETATM 203 H UNK 0 -12.132 -3.705 -0.422 0.00 0.00 H+0 HETATM 204 H UNK 0 -10.407 -2.167 0.480 0.00 0.00 H+0 HETATM 205 H UNK 0 -9.674 -1.081 -0.738 0.00 0.00 H+0 HETATM 206 H UNK 0 -8.482 -3.206 -1.637 0.00 0.00 H+0 HETATM 207 H UNK 0 -9.922 -4.174 0.600 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.699 -3.013 -0.149 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.594 -1.473 0.027 0.00 0.00 H+0 HETATM 210 H UNK 0 -8.884 -3.033 1.964 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.039 -1.495 3.175 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.452 -4.848 2.389 0.00 0.00 H+0 HETATM 213 H UNK 0 -6.224 -4.158 1.333 0.00 0.00 H+0 HETATM 214 H UNK 0 -6.409 -4.111 4.230 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.281 -2.409 3.660 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.516 -4.482 2.250 0.00 0.00 H+0 HETATM 217 H UNK 0 -4.156 -4.155 3.955 0.00 0.00 H+0 HETATM 218 H UNK 0 -4.272 -1.546 3.075 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.383 -2.059 3.865 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.942 -3.415 0.622 0.00 0.00 H+0 HETATM 221 H UNK 0 -3.397 -1.454 -0.597 0.00 0.00 H+0 HETATM 222 H UNK 0 -3.238 -0.080 2.131 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.764 -0.117 0.774 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.239 0.799 2.281 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.051 1.518 0.689 0.00 0.00 H+0 CONECT 1 2 104 105 106 CONECT 2 1 3 107 108 CONECT 3 2 4 42 109 CONECT 4 3 5 CONECT 5 4 6 41 110 CONECT 6 5 7 111 112 CONECT 7 6 8 9 10 CONECT 8 7 113 114 115 CONECT 9 7 116 CONECT 10 7 11 39 117 CONECT 11 10 12 CONECT 12 11 13 38 118 CONECT 13 12 14 119 120 CONECT 14 13 15 121 122 CONECT 15 14 16 36 123 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 124 CONECT 20 19 125 126 127 CONECT 21 19 22 23 128 CONECT 22 21 129 CONECT 23 21 24 28 CONECT 24 23 25 130 CONECT 25 24 26 131 CONECT 26 25 27 34 CONECT 27 26 28 29 CONECT 28 27 23 132 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 133 CONECT 32 31 33 34 CONECT 33 32 134 135 136 CONECT 34 32 35 26 CONECT 35 34 CONECT 36 15 37 38 137 CONECT 37 36 138 139 140 CONECT 38 36 12 CONECT 39 10 40 41 141 CONECT 40 39 142 143 144 CONECT 41 39 5 CONECT 42 3 43 44 145 CONECT 43 42 146 147 148 CONECT 44 42 45 46 149 CONECT 45 44 150 CONECT 46 44 47 48 151 CONECT 47 46 152 153 154 CONECT 48 46 49 50 155 CONECT 49 48 156 CONECT 50 48 51 52 157 CONECT 51 50 158 159 160 CONECT 52 50 53 101 161 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 162 CONECT 57 56 58 163 CONECT 58 57 59 60 164 CONECT 59 58 165 166 167 CONECT 60 58 61 62 168 CONECT 61 60 169 CONECT 62 60 63 170 171 CONECT 63 62 64 65 172 CONECT 64 63 173 CONECT 65 63 66 174 175 CONECT 66 65 67 176 177 CONECT 67 66 68 178 179 CONECT 68 67 69 70 180 CONECT 69 68 181 CONECT 70 68 71 182 183 CONECT 71 70 72 184 185 CONECT 72 71 73 74 186 CONECT 73 72 187 188 189 CONECT 74 72 75 76 190 CONECT 75 74 191 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 80 103 CONECT 79 78 192 CONECT 80 78 81 193 194 CONECT 81 80 82 83 195 CONECT 82 81 196 CONECT 83 81 84 197 198 CONECT 84 83 85 103 199 CONECT 85 84 86 200 201 CONECT 86 85 87 88 202 CONECT 87 86 203 CONECT 88 86 89 204 205 CONECT 89 88 90 91 206 CONECT 90 89 207 CONECT 91 89 92 208 209 CONECT 92 91 93 94 210 CONECT 93 92 211 CONECT 94 92 95 212 213 CONECT 95 94 96 214 215 CONECT 96 95 97 216 217 CONECT 97 96 98 99 218 CONECT 98 97 219 CONECT 99 97 100 220 CONECT 100 99 101 221 CONECT 101 100 102 52 222 CONECT 102 101 223 224 225 CONECT 103 84 78 CONECT 104 1 CONECT 105 1 CONECT 106 1 CONECT 107 2 CONECT 108 2 CONECT 109 3 CONECT 110 5 CONECT 111 6 CONECT 112 6 CONECT 113 8 CONECT 114 8 CONECT 115 8 CONECT 116 9 CONECT 117 10 CONECT 118 12 CONECT 119 13 CONECT 120 13 CONECT 121 14 CONECT 122 14 CONECT 123 15 CONECT 124 19 CONECT 125 20 CONECT 126 20 CONECT 127 20 CONECT 128 21 CONECT 129 22 CONECT 130 24 CONECT 131 25 CONECT 132 28 CONECT 133 31 CONECT 134 33 CONECT 135 33 CONECT 136 33 CONECT 137 36 CONECT 138 37 CONECT 139 37 CONECT 140 37 CONECT 141 39 CONECT 142 40 CONECT 143 40 CONECT 144 40 CONECT 145 42 CONECT 146 43 CONECT 147 43 CONECT 148 43 CONECT 149 44 CONECT 150 45 CONECT 151 46 CONECT 152 47 CONECT 153 47 CONECT 154 47 CONECT 155 48 CONECT 156 49 CONECT 157 50 CONECT 158 51 CONECT 159 51 CONECT 160 51 CONECT 161 52 CONECT 162 56 CONECT 163 57 CONECT 164 58 CONECT 165 59 CONECT 166 59 CONECT 167 59 CONECT 168 60 CONECT 169 61 CONECT 170 62 CONECT 171 62 CONECT 172 63 CONECT 173 64 CONECT 174 65 CONECT 175 65 CONECT 176 66 CONECT 177 66 CONECT 178 67 CONECT 179 67 CONECT 180 68 CONECT 181 69 CONECT 182 70 CONECT 183 70 CONECT 184 71 CONECT 185 71 CONECT 186 72 CONECT 187 73 CONECT 188 73 CONECT 189 73 CONECT 190 74 CONECT 191 75 CONECT 192 79 CONECT 193 80 CONECT 194 80 CONECT 195 81 CONECT 196 82 CONECT 197 83 CONECT 198 83 CONECT 199 84 CONECT 200 85 CONECT 201 85 CONECT 202 86 CONECT 203 87 CONECT 204 88 CONECT 205 88 CONECT 206 89 CONECT 207 90 CONECT 208 91 CONECT 209 91 CONECT 210 92 CONECT 211 93 CONECT 212 94 CONECT 213 94 CONECT 214 95 CONECT 215 95 CONECT 216 96 CONECT 217 96 CONECT 218 97 CONECT 219 98 CONECT 220 99 CONECT 221 100 CONECT 222 101 CONECT 223 102 CONECT 224 102 CONECT 225 102 MASTER 0 0 0 0 0 0 0 0 225 0 460 0 END SMILES for NP0019168 (Cyphomycin)[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@]([H])(O[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C4([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])\C([H])=C([H])/[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019168 (Cyphomycin)InChI=1S/C77H122O26/c1-13-62(99-66-38-76(12,95)74(48(11)98-66)102-65-29-27-63(47(10)97-65)100-75(94)46(9)71(92)49-23-26-58-59(31-49)61(86)30-42(5)67(58)88)43(6)69(90)44(7)70(91)45(8)72-41(4)21-25-51(79)16-14-18-52(80)32-54(82)33-55(83)34-57-35-56(84)37-77(96,103-57)73(93)68(89)40(3)20-24-50(78)17-15-19-53(81)36-60(85)39(2)22-28-64(87)101-72/h21-23,25-26,28,30-31,39-41,43-48,50-57,60,62-63,65-66,68-72,74,78-85,89-92,95-96H,13-20,24,27,29,32-38H2,1-12H3/b25-21-,28-22-/t39-,40-,41+,43+,44-,45-,46+,47-,48+,50-,51-,52-,53+,54-,55-,56+,57-,60+,62-,63+,65-,66-,68-,69-,70-,71+,72+,74+,76-,77-/m1/s1 3D Structure for NP0019168 (Cyphomycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H122O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1463.7970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1462.82243 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,6R)-6-{[(2S,3S,4R,6S)-6-{[(3R,4R,5S,6R,7R,8R)-8-[(1R,3R,5R,7R,11R,12Z,14S,15S,18Z,20R,21S,23S,27R,30R,31R,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2S,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,6R)-6-{[(2S,3S,4R,6S)-6-{[(3R,4R,5S,6R,7R,8R)-8-[(1R,3R,5R,7R,11R,12Z,14S,15S,18Z,20R,21S,23S,27R,30R,31R,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2S,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(OC1CC(C)(O)C(OC2CCC(OC(=O)C(C)C(O)C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)\C=C/C(C)C(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)\C=C/C1C)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H122O26/c1-13-62(99-66-38-76(12,95)74(48(11)98-66)102-65-29-27-63(47(10)97-65)100-75(94)46(9)71(92)49-23-26-58-59(31-49)61(86)30-42(5)67(58)88)43(6)69(90)44(7)70(91)45(8)72-41(4)21-25-51(79)16-14-18-52(80)32-54(82)33-55(83)34-57-35-56(84)37-77(96,103-57)73(93)68(89)40(3)20-24-50(78)17-15-19-53(81)36-60(85)39(2)22-28-64(87)101-72/h21-23,25-26,28,30-31,39-41,43-48,50-57,60,62-63,65-66,68-72,74,78-85,89-92,95-96H,13-20,24,27,29,32-38H2,1-12H3/b25-21-,28-22- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ITSGAQYTKYPNTH-GYSGNKOWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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