Showing NP-Card for stryphnoside C (NP0037328)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:16:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037328 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | stryphnoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | stryphnoside C is found in Stryphnodendron fissuratum. stryphnoside C was first documented in 2008 (Yokosuka, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037328 (stryphnoside C)
Mrv1652306202122163D
215226 0 0 0 0 999 V2000
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87189 1 0 0 0 0
87190 1 0 0 0 0
87191 1 0 0 0 0
21126 1 0 0 0 0
21127 1 0 0 0 0
21128 1 0 0 0 0
96206 1 0 0 0 0
96207 1 0 0 0 0
97208 1 0 0 0 0
97209 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 0 0 0 0
10112 1 0 0 0 0
14119 1 0 0 0 0
14120 1 0 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
12115 1 0 0 0 0
13116 1 0 0 0 0
13117 1 0 0 0 0
13118 1 0 0 0 0
88192 1 0 0 0 0
88193 1 0 0 0 0
88194 1 0 0 0 0
24132 1 0 0 0 0
93200 1 0 0 0 0
93201 1 0 0 0 0
93202 1 0 0 0 0
47152 1 1 0 0 0
50155 1 6 0 0 0
61165 1 1 0 0 0
84187 1 6 0 0 0
85188 1 0 0 0 0
49153 1 0 0 0 0
49154 1 0 0 0 0
99211 1 0 0 0 0
103215 1 0 0 0 0
102214 1 1 0 0 0
4108 1 1 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
1106 1 0 0 0 0
2107 1 1 0 0 0
98210 1 6 0 0 0
100212 1 6 0 0 0
101213 1 0 0 0 0
60164 1 0 0 0 0
58162 1 0 0 0 0
59163 1 6 0 0 0
54157 1 0 0 0 0
54158 1 0 0 0 0
52156 1 1 0 0 0
55159 1 6 0 0 0
56160 1 0 0 0 0
57161 1 6 0 0 0
M END
3D MOL for NP0037328 (stryphnoside C)
RDKit 3D
215226 0 0 0 0 0 0 0 0999 V2000
-8.2364 7.4254 9.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3587 8.1142 7.9258 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6670 7.1380 6.9153 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5087 6.6190 6.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8730 5.5503 5.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9174 4.3156 5.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6115 4.0889 7.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4622 3.2555 4.9723 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0062 3.2309 5.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4368 2.2195 6.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0692 0.7664 5.8496 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2271 0.1253 5.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8593 -0.0570 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7858 0.7238 4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8189 1.8774 5.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4074 1.6553 4.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 0.9700 5.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 0.6580 5.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 1.0061 3.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1708 0.7949 3.3665 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2332 1.6061 4.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -0.7066 3.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 -1.1569 3.0143 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4455 -2.5901 3.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -0.7591 1.5349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1251 -0.9626 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 -2.3107 1.1040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1211 -2.6071 2.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -3.9768 2.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7581 -4.2516 3.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -4.1393 4.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -4.2273 1.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0748 -5.6308 1.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3364 -6.0214 1.1904 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2476 -6.1376 -0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -7.4439 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9998 -8.4343 -0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9748 -8.3792 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7106 -8.0948 0.9330 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1739 -9.3071 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7680 -7.3456 1.8719 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4310 -7.1091 3.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 -3.7927 0.1758 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6601 -3.6830 -0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7256 -2.4306 0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1737 -2.3582 -1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -1.1832 -1.9966 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4656 -0.9908 -2.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 0.1055 -3.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -0.0894 -4.6688 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7711 -1.2501 -5.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 -1.0274 -6.8402 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2103 -0.3052 -7.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 -0.0648 -8.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -1.3984 -9.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3966 -2.0386 -9.6385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 -2.3008 -8.9768 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0383 -1.7795 -9.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4760 -2.4153 -7.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6384 -3.0448 -6.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -0.2929 -3.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2762 -0.7029 -4.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4667 0.0247 -4.2394 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3890 1.2526 -4.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5507 2.0733 -4.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2993 3.4317 -5.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2767 4.1382 -4.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7507 1.3585 -5.4009 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9468 2.1306 -5.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9509 0.0022 -4.7168 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0291 -0.6777 -5.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6662 -0.8388 -4.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8508 -1.9058 -3.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1187 -3.1752 -4.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8904 -3.6840 -4.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9166 -5.0599 -5.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7602 -5.2389 -6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3566 -6.0019 -4.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2789 -6.8953 -3.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7521 -5.2045 -2.8696 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4152 -6.0710 -1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7220 -4.0883 -3.2506 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9371 -4.7056 -3.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 -1.3815 -2.6997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9688 -1.3313 -1.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 0.7450 1.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6497 0.8837 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 1.6786 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 1.1215 1.8457 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4552 2.5560 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 2.6969 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 2.3660 3.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8954 3.5381 4.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 2.2196 3.3817 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5707 1.2421 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6944 3.5986 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1848 3.6266 3.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8548 7.7213 5.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4570 7.4316 5.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9798 9.0981 6.0777 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8448 9.9257 5.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1094 8.9563 7.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1996 10.2479 8.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0842 8.1532 10.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4033 6.7148 9.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1424 6.8491 9.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2320 8.7759 7.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 6.2606 7.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5181 2.9823 4.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3723 4.2254 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5170 2.3067 6.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9626 2.4917 7.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9811 -0.9007 4.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4510 0.6908 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1435 0.0873 5.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7535 -0.0332 7.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6439 -1.1062 6.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0225 0.3295 7.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2878 -0.2478 5.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0727 0.7907 3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7066 1.8325 6.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8406 0.5983 6.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 1.1878 5.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 -0.4129 5.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 0.2369 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 1.7042 5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 1.1314 4.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 2.6122 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 -1.3190 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 -0.9747 4.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 -0.7767 3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -2.9608 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -1.3953 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7677 -2.9859 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 -4.6184 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -5.2582 4.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 -3.5219 4.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -3.4033 4.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6028 -3.6389 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0781 -5.2459 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -7.7363 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -7.3874 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -9.4548 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6254 -9.0786 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6105 -7.4939 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 -9.0531 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8993 -7.9730 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 -6.6671 3.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8360 -4.5643 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 -4.6051 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -1.6243 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 -0.3181 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 0.1650 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 1.0330 -3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 0.8027 -5.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -0.4508 -6.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 0.5516 -9.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 0.5030 -8.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -1.2145 -10.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 -1.7868 -8.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 -3.3031 -9.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 -2.3101 -8.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -3.0675 -7.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 -2.8612 -5.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 0.6587 -3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5334 0.2200 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7023 2.2438 -3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1985 4.0547 -5.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9564 3.3005 -6.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1328 4.9731 -5.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 1.1982 -6.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6877 1.5007 -5.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3128 0.1579 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 -1.0177 -6.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4627 -1.2491 -5.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8364 -3.0432 -5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 -5.2997 -5.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6516 -6.2517 -6.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4532 -4.5229 -7.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8231 -5.0634 -6.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1785 -6.6508 -4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6260 -7.5564 -3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 -4.7968 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7697 -6.7693 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -3.5135 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1807 -5.3391 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9287 -2.3689 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0206 -2.2359 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 0.4880 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 0.3350 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 1.9279 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4513 1.5619 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 2.7330 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 1.4705 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 0.4613 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3053 2.7958 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 3.3086 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4512 2.0297 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2675 3.7126 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3121 3.4906 5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 4.5115 3.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 3.5765 4.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4519 1.6372 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 1.0675 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1036 0.2547 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5717 3.9096 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2204 4.3772 3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5790 4.6249 3.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7238 2.9476 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3132 7.7692 4.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 6.5748 4.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8633 9.6239 5.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1412 9.3008 5.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2003 8.4901 7.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 10.8059 7.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
68 69 1 0
70 71 1 0
72 73 1 0
41 42 1 0
66 67 1 0
82 80 1 0
80 78 1 0
78 76 1 0
76 75 1 0
75 74 1 0
91 92 1 0
19 92 1 0
15 14 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 14 1 0
11 12 1 6
11 13 1 0
19 18 1 0
8 6 1 1
92 94 1 0
16 17 2 0
17 18 1 0
20 19 1 0
23 25 1 0
94 95 1 6
86 87 1 6
20 21 1 1
23 22 1 0
25 86 1 0
16 94 1 0
86 89 1 0
20 22 1 0
20 89 1 0
16 15 1 0
94 96 1 0
96 97 1 0
97 8 1 0
15 8 1 0
89 90 1 0
90 91 1 0
74 82 1 0
86 88 1 0
23 24 1 0
74 73 1 0
92 93 1 1
76 77 1 0
6 7 2 0
27 45 1 0
89195 1 6
45 43 1 0
19125 1 6
43 32 1 0
15121 1 1
25 26 1 0
32 29 1 0
29 28 1 0
28 27 1 0
32 33 1 0
43 44 1 0
78 79 1 0
47 84 1 0
84 61 1 0
61 50 1 0
50 49 1 0
49 48 1 0
48 47 1 0
50 51 1 0
84 85 1 0
30 31 1 0
80 81 1 0
45 46 1 0
34 41 1 0
41 39 1 0
39 37 1 0
37 36 1 0
36 35 1 0
35 34 1 0
102100 1 0
100 98 1 0
98 4 1 0
4 3 1 0
3 2 1 0
2102 1 0
4 5 1 0
100101 1 0
6 5 1 0
37 38 1 0
39 40 1 0
63 72 1 0
72 70 1 0
70 68 1 0
68 65 1 0
65 64 1 0
64 63 1 0
59 57 1 0
57 55 1 0
55 54 1 0
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53 52 1 0
52 59 1 0
52 51 1 0
57 58 1 0
55 56 1 0
34 33 1 0
82 83 1 0
65 66 1 0
63 62 1 0
27 26 1 0
29 30 1 0
47 46 1 0
61 62 1 0
102103 1 0
2 1 1 0
98 99 1 0
59 60 1 0
34140 1 6
37143 1 1
38144 1 0
39145 1 6
40146 1 0
41147 1 1
42148 1 0
36141 1 0
36142 1 0
83186 1 0
82185 1 1
76177 1 6
77178 1 0
77179 1 0
77180 1 0
74176 1 6
78181 1 6
79182 1 0
80183 1 1
81184 1 0
63166 1 1
68171 1 6
69172 1 0
70173 1 1
71174 1 0
72175 1 6
66168 1 0
66169 1 0
65167 1 1
67170 1 0
27134 1 6
32139 1 1
43149 1 6
44150 1 0
45151 1 1
30136 1 0
30137 1 0
29135 1 6
31138 1 0
23131 1 1
25133 1 6
22129 1 0
22130 1 0
90196 1 0
90197 1 0
91198 1 0
91199 1 0
17122 1 0
18123 1 0
18124 1 0
95203 1 0
95204 1 0
95205 1 0
87189 1 0
87190 1 0
87191 1 0
21126 1 0
21127 1 0
21128 1 0
96206 1 0
96207 1 0
97208 1 0
97209 1 0
9109 1 0
9110 1 0
10111 1 0
10112 1 0
14119 1 0
14120 1 0
12113 1 0
12114 1 0
12115 1 0
13116 1 0
13117 1 0
13118 1 0
88192 1 0
88193 1 0
88194 1 0
24132 1 0
93200 1 0
93201 1 0
93202 1 0
47152 1 1
50155 1 6
61165 1 1
84187 1 6
85188 1 0
49153 1 0
49154 1 0
99211 1 0
103215 1 0
102214 1 1
4108 1 1
1104 1 0
1105 1 0
1106 1 0
2107 1 1
98210 1 6
100212 1 6
101213 1 0
60164 1 0
58162 1 0
59163 1 6
54157 1 0
54158 1 0
52156 1 1
55159 1 6
56160 1 0
57161 1 6
M END
3D SDF for NP0037328 (stryphnoside C)
Mrv1652306202122163D
215226 0 0 0 0 999 V2000
-8.2364 7.4254 9.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3587 8.1142 7.9258 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0037328
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[H])OC([H])([H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H112O34/c1-25-37(75)42(80)47(85)59(93-25)101-53-44(82)41(79)32(20-70)95-61(53)99-52-34(97-56-45(83)39(77)30(73)22-90-56)24-92-58(50(52)88)100-54-49(87)51(98-57-46(84)40(78)31(74)23-91-57)33(21-71)96-62(54)102-55-29(72)19-66(7)35(65(55,5)6)12-13-68(9)36(66)11-10-27-28-18-64(3,4)14-16-69(28,17-15-67(27,68)8)63(89)103-60-48(86)43(81)38(76)26(2)94-60/h10,25-26,28-62,70-88H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39+,40-,41+,42+,43+,44-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,66-,67+,68+,69-/m0/s1
> <INCHI_KEY>
UPORQXYDFWIBHZ-WTYSOTANSA-N
> <FORMULA>
C69H112O34
> <MOLECULAR_WEIGHT>
1485.621
> <EXACT_MASS>
1484.703500686
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
215
> <JCHEM_AVERAGE_POLARIZABILITY>
155.82189986747838
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.25
> <JCHEM_LOGP>
-3.3883273816666666
> <ALOGPS_LOGS>
-2.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.989754657149263
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.607837401160966
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6769024602175486
> <JCHEM_POLAR_SURFACE_AREA>
530.6600000000002
> <JCHEM_REFRACTIVITY>
340.9220999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.40e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037328 (stryphnoside C)
RDKit 3D
215226 0 0 0 0 0 0 0 0999 V2000
-8.2364 7.4254 9.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3587 8.1142 7.9258 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6670 7.1380 6.9153 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5087 6.6190 6.2704 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8730 5.5503 5.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9174 4.3156 5.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6115 4.0889 7.1187 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4622 3.2555 4.9723 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0062 3.2309 5.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4368 2.2195 6.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0692 0.7664 5.8496 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2271 0.1253 5.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8593 -0.0570 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7858 0.7238 4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8189 1.8774 5.3163 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4074 1.6553 4.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 0.9700 5.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 0.6580 5.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7184 1.0061 3.7097 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1708 0.7949 3.3665 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2332 1.6061 4.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -0.7066 3.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 -1.1569 3.0143 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4455 -2.5901 3.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -0.7591 1.5349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1251 -0.9626 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 -2.3107 1.1040 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1211 -2.6071 2.3897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5163 -3.9768 2.4921 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7581 -4.2516 3.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -4.1393 4.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -4.2273 1.6250 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0748 -5.6308 1.7362 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3364 -6.0214 1.1904 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2476 -6.1376 -0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8663 -7.4439 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9998 -8.4343 -0.3873 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9748 -8.3792 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7106 -8.0948 0.9330 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1739 -9.3071 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7680 -7.3456 1.8719 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4310 -7.1091 3.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 -3.7927 0.1758 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6601 -3.6830 -0.5898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7256 -2.4306 0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1737 -2.3582 -1.2562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 -1.1832 -1.9966 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4656 -0.9908 -2.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 0.1055 -3.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -0.0894 -4.6688 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7711 -1.2501 -5.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2243 -1.0274 -6.8402 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2103 -0.3052 -7.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 -0.0648 -8.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -1.3984 -9.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3966 -2.0386 -9.6385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 -2.3008 -8.9768 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0383 -1.7795 -9.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4760 -2.4153 -7.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6384 -3.0448 -6.8930 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -0.2929 -3.7465 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2762 -0.7029 -4.5432 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4667 0.0247 -4.2394 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3890 1.2526 -4.9616 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5507 2.0733 -4.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2993 3.4317 -5.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2767 4.1382 -4.7361 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7507 1.3585 -5.4009 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9468 2.1306 -5.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9509 0.0022 -4.7168 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0291 -0.6777 -5.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6662 -0.8388 -4.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8508 -1.9058 -3.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1187 -3.1752 -4.3396 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8904 -3.6840 -4.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9166 -5.0599 -5.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7602 -5.2389 -6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3566 -6.0019 -4.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2789 -6.8953 -3.7912 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7521 -5.2045 -2.8696 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4152 -6.0710 -1.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7220 -4.0883 -3.2506 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9371 -4.7056 -3.7321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8872 -1.3815 -2.6997 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9688 -1.3313 -1.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 0.7450 1.2311 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6497 0.8837 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 1.6786 1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 1.1215 1.8457 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4552 2.5560 1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 2.6969 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3814 2.3660 3.2651 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8954 3.5381 4.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 2.2196 3.3817 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5707 1.2421 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6944 3.5986 3.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1848 3.6266 3.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8548 7.7213 5.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4570 7.4316 5.1898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9798 9.0981 6.0777 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8448 9.9257 5.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1094 8.9563 7.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1996 10.2479 8.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0842 8.1532 10.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4033 6.7148 9.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1424 6.8491 9.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2320 8.7759 7.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7790 6.2606 7.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5181 2.9823 4.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3723 4.2254 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5170 2.3067 6.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9626 2.4917 7.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9811 -0.9007 4.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4510 0.6908 4.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1435 0.0873 5.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7535 -0.0332 7.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6439 -1.1062 6.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0225 0.3295 7.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2878 -0.2478 5.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0727 0.7907 3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7066 1.8325 6.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8406 0.5983 6.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 1.1878 5.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 -0.4129 5.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 0.2369 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 1.7042 5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 1.1314 4.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 2.6122 3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6122 -1.3190 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8762 -0.9747 4.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 -0.7767 3.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2081 -2.9608 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 -1.3953 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7677 -2.9859 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6842 -4.6184 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1491 -5.2582 4.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 -3.5219 4.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 -3.4033 4.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6028 -3.6389 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0781 -5.2459 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -7.7363 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6542 -7.3874 -1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -9.4548 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6254 -9.0786 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6105 -7.4939 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 -9.0531 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8993 -7.9730 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 -6.6671 3.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8360 -4.5643 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9183 -4.6051 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -1.6243 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 -0.3181 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 0.1650 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 1.0330 -3.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0946 0.8027 -5.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1585 -0.4508 -6.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 0.5516 -9.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 0.5030 -8.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -1.2145 -10.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 -1.7868 -8.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6956 -3.3031 -9.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6004 -2.3101 -8.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -3.0675 -7.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6135 -2.8612 -5.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3613 0.6587 -3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5334 0.2200 -3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7023 2.2438 -3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1985 4.0547 -5.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9564 3.3005 -6.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1328 4.9731 -5.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 1.1982 -6.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6877 1.5007 -5.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3128 0.1579 -3.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6948 -1.0177 -6.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4627 -1.2491 -5.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8364 -3.0432 -5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8830 -5.2997 -5.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6516 -6.2517 -6.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4532 -4.5229 -7.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8231 -5.0634 -6.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1785 -6.6508 -4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6260 -7.5564 -3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8670 -4.7968 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7697 -6.7693 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -3.5135 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1807 -5.3391 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9287 -2.3689 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0206 -2.2359 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 0.4880 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 0.3350 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 1.9279 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4513 1.5619 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 2.7330 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 1.4705 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6816 0.4613 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3053 2.7958 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 3.3086 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4512 2.0297 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2675 3.7126 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3121 3.4906 5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 4.5115 3.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 3.5765 4.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4519 1.6372 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6423 1.0675 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1036 0.2547 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5717 3.9096 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1412 9.3008 5.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2003 8.4901 7.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5581 10.8059 7.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
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57161 1 6
M END
PDB for NP0037328 (stryphnoside C)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -8.236 7.425 9.282 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.359 8.114 7.926 0.00 0.00 C+0 HETATM 3 O UNK 0 -8.667 7.138 6.915 0.00 0.00 O+0 HETATM 4 C UNK 0 -7.509 6.619 6.270 0.00 0.00 C+0 HETATM 5 O UNK 0 -7.873 5.550 5.386 0.00 0.00 O+0 HETATM 6 C UNK 0 -7.917 4.316 5.955 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.612 4.089 7.119 0.00 0.00 O+0 HETATM 8 C UNK 0 -8.462 3.256 4.972 0.00 0.00 C+0 HETATM 9 C UNK 0 -10.006 3.231 5.180 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.437 2.220 6.242 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.069 0.766 5.850 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.227 0.125 5.060 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.859 -0.057 7.135 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.786 0.724 4.975 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.819 1.877 5.316 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.407 1.655 4.756 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.529 0.970 5.515 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.106 0.658 5.163 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.718 1.006 3.710 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.171 0.795 3.366 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.233 1.606 4.293 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.833 -0.707 3.560 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.473 -1.157 3.014 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.446 -2.590 3.178 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.236 -0.759 1.535 0.00 0.00 C+0 HETATM 26 O UNK 0 1.125 -0.963 1.104 0.00 0.00 O+0 HETATM 27 C UNK 0 1.592 -2.311 1.104 0.00 0.00 C+0 HETATM 28 O UNK 0 2.121 -2.607 2.390 0.00 0.00 O+0 HETATM 29 C UNK 0 2.516 -3.977 2.492 0.00 0.00 C+0 HETATM 30 C UNK 0 2.758 -4.252 3.978 0.00 0.00 C+0 HETATM 31 O UNK 0 1.525 -4.139 4.694 0.00 0.00 O+0 HETATM 32 C UNK 0 3.759 -4.227 1.625 0.00 0.00 C+0 HETATM 33 O UNK 0 4.075 -5.631 1.736 0.00 0.00 O+0 HETATM 34 C UNK 0 5.336 -6.021 1.190 0.00 0.00 C+0 HETATM 35 O UNK 0 5.248 -6.138 -0.235 0.00 0.00 O+0 HETATM 36 C UNK 0 4.866 -7.444 -0.672 0.00 0.00 C+0 HETATM 37 C UNK 0 6.000 -8.434 -0.387 0.00 0.00 C+0 HETATM 38 O UNK 0 6.975 -8.379 -1.452 0.00 0.00 O+0 HETATM 39 C UNK 0 6.711 -8.095 0.933 0.00 0.00 C+0 HETATM 40 O UNK 0 7.174 -9.307 1.540 0.00 0.00 O+0 HETATM 41 C UNK 0 5.768 -7.346 1.872 0.00 0.00 C+0 HETATM 42 O UNK 0 6.431 -7.109 3.123 0.00 0.00 O+0 HETATM 43 C UNK 0 3.440 -3.793 0.176 0.00 0.00 C+0 HETATM 44 O UNK 0 4.660 -3.683 -0.590 0.00 0.00 O+0 HETATM 45 C UNK 0 2.726 -2.431 0.070 0.00 0.00 C+0 HETATM 46 O UNK 0 2.174 -2.358 -1.256 0.00 0.00 O+0 HETATM 47 C UNK 0 2.523 -1.183 -1.997 0.00 0.00 C+0 HETATM 48 O UNK 0 1.466 -0.991 -2.937 0.00 0.00 O+0 HETATM 49 C UNK 0 1.686 0.106 -3.823 0.00 0.00 C+0 HETATM 50 C UNK 0 2.943 -0.089 -4.669 0.00 0.00 C+0 HETATM 51 O UNK 0 2.771 -1.250 -5.500 0.00 0.00 O+0 HETATM 52 C UNK 0 3.224 -1.027 -6.840 0.00 0.00 C+0 HETATM 53 O UNK 0 2.210 -0.305 -7.544 0.00 0.00 O+0 HETATM 54 C UNK 0 2.584 -0.065 -8.906 0.00 0.00 C+0 HETATM 55 C UNK 0 2.679 -1.398 -9.649 0.00 0.00 C+0 HETATM 56 O UNK 0 1.397 -2.039 -9.639 0.00 0.00 O+0 HETATM 57 C UNK 0 3.716 -2.301 -8.977 0.00 0.00 C+0 HETATM 58 O UNK 0 5.038 -1.780 -9.195 0.00 0.00 O+0 HETATM 59 C UNK 0 3.476 -2.415 -7.467 0.00 0.00 C+0 HETATM 60 O UNK 0 4.638 -3.045 -6.893 0.00 0.00 O+0 HETATM 61 C UNK 0 4.148 -0.293 -3.747 0.00 0.00 C+0 HETATM 62 O UNK 0 5.276 -0.703 -4.543 0.00 0.00 O+0 HETATM 63 C UNK 0 6.467 0.025 -4.239 0.00 0.00 C+0 HETATM 64 O UNK 0 6.389 1.253 -4.962 0.00 0.00 O+0 HETATM 65 C UNK 0 7.551 2.073 -4.778 0.00 0.00 C+0 HETATM 66 C UNK 0 7.299 3.432 -5.444 0.00 0.00 C+0 HETATM 67 O UNK 0 6.277 4.138 -4.736 0.00 0.00 O+0 HETATM 68 C UNK 0 8.751 1.359 -5.401 0.00 0.00 C+0 HETATM 69 O UNK 0 9.947 2.131 -5.272 0.00 0.00 O+0 HETATM 70 C UNK 0 8.951 0.002 -4.717 0.00 0.00 C+0 HETATM 71 O UNK 0 10.029 -0.678 -5.390 0.00 0.00 O+0 HETATM 72 C UNK 0 7.666 -0.839 -4.691 0.00 0.00 C+0 HETATM 73 O UNK 0 7.851 -1.906 -3.739 0.00 0.00 O+0 HETATM 74 C UNK 0 8.119 -3.175 -4.340 0.00 0.00 C+0 HETATM 75 O UNK 0 6.890 -3.684 -4.861 0.00 0.00 O+0 HETATM 76 C UNK 0 6.917 -5.060 -5.262 0.00 0.00 C+0 HETATM 77 C UNK 0 7.760 -5.239 -6.523 0.00 0.00 C+0 HETATM 78 C UNK 0 7.357 -6.002 -4.120 0.00 0.00 C+0 HETATM 79 O UNK 0 6.279 -6.895 -3.791 0.00 0.00 O+0 HETATM 80 C UNK 0 7.752 -5.205 -2.870 0.00 0.00 C+0 HETATM 81 O UNK 0 8.415 -6.071 -1.926 0.00 0.00 O+0 HETATM 82 C UNK 0 8.722 -4.088 -3.251 0.00 0.00 C+0 HETATM 83 O UNK 0 9.937 -4.706 -3.732 0.00 0.00 O+0 HETATM 84 C UNK 0 3.887 -1.381 -2.700 0.00 0.00 C+0 HETATM 85 O UNK 0 4.969 -1.331 -1.748 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.578 0.745 1.231 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.650 0.884 -0.319 0.00 0.00 C+0 HETATM 88 C UNK 0 0.569 1.679 1.682 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.975 1.121 1.846 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.455 2.556 1.536 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.953 2.697 1.810 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.381 2.366 3.265 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.895 3.538 4.170 0.00 0.00 C+0 HETATM 94 C UNK 0 -6.009 2.220 3.382 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.571 1.242 2.307 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.694 3.599 3.157 0.00 0.00 C+0 HETATM 97 C UNK 0 -8.185 3.627 3.496 0.00 0.00 C+0 HETATM 98 C UNK 0 -6.855 7.721 5.407 0.00 0.00 C+0 HETATM 99 O UNK 0 -5.457 7.432 5.190 0.00 0.00 O+0 HETATM 100 C UNK 0 -6.980 9.098 6.078 0.00 0.00 C+0 HETATM 101 O UNK 0 -5.845 9.926 5.775 0.00 0.00 O+0 HETATM 102 C UNK 0 -7.109 8.956 7.596 0.00 0.00 C+0 HETATM 103 O UNK 0 -7.200 10.248 8.202 0.00 0.00 O+0 HETATM 104 H UNK 0 -8.084 8.153 10.084 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.403 6.715 9.293 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.142 6.849 9.498 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.232 8.776 7.979 0.00 0.00 H+0 HETATM 108 H UNK 0 -6.779 6.261 7.009 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.518 2.982 4.241 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.372 4.225 5.465 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.517 2.307 6.413 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.963 2.492 7.194 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.981 -0.901 4.764 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.451 0.691 4.149 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.143 0.087 5.660 0.00 0.00 H+0 HETATM 116 H UNK 0 -10.754 -0.033 7.768 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.644 -1.106 6.904 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.023 0.330 7.727 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.288 -0.248 5.088 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.073 0.791 3.920 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.707 1.833 6.409 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.841 0.598 6.491 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.483 1.188 5.887 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.951 -0.413 5.335 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.211 0.237 3.100 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.622 1.704 5.308 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.258 1.131 4.421 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.031 2.612 3.923 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.612 -1.319 3.084 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.876 -0.975 4.624 0.00 0.00 H+0 HETATM 131 H UNK 0 0.346 -0.777 3.632 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.208 -2.961 2.700 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.874 -1.395 0.905 0.00 0.00 H+0 HETATM 134 H UNK 0 0.768 -2.986 0.840 0.00 0.00 H+0 HETATM 135 H UNK 0 1.684 -4.618 2.169 0.00 0.00 H+0 HETATM 136 H UNK 0 3.149 -5.258 4.150 0.00 0.00 H+0 HETATM 137 H UNK 0 3.453 -3.522 4.407 0.00 0.00 H+0 HETATM 138 H UNK 0 1.021 -3.403 4.277 0.00 0.00 H+0 HETATM 139 H UNK 0 4.603 -3.639 2.008 0.00 0.00 H+0 HETATM 140 H UNK 0 6.078 -5.246 1.417 0.00 0.00 H+0 HETATM 141 H UNK 0 3.940 -7.736 -0.164 0.00 0.00 H+0 HETATM 142 H UNK 0 4.654 -7.387 -1.743 0.00 0.00 H+0 HETATM 143 H UNK 0 5.601 -9.455 -0.391 0.00 0.00 H+0 HETATM 144 H UNK 0 7.625 -9.079 -1.226 0.00 0.00 H+0 HETATM 145 H UNK 0 7.611 -7.494 0.751 0.00 0.00 H+0 HETATM 146 H UNK 0 7.442 -9.053 2.448 0.00 0.00 H+0 HETATM 147 H UNK 0 4.899 -7.973 2.108 0.00 0.00 H+0 HETATM 148 H UNK 0 5.782 -6.667 3.703 0.00 0.00 H+0 HETATM 149 H UNK 0 2.836 -4.564 -0.320 0.00 0.00 H+0 HETATM 150 H UNK 0 4.918 -4.605 -0.811 0.00 0.00 H+0 HETATM 151 H UNK 0 3.451 -1.624 0.238 0.00 0.00 H+0 HETATM 152 H UNK 0 2.547 -0.318 -1.322 0.00 0.00 H+0 HETATM 153 H UNK 0 0.807 0.165 -4.474 0.00 0.00 H+0 HETATM 154 H UNK 0 1.737 1.033 -3.241 0.00 0.00 H+0 HETATM 155 H UNK 0 3.095 0.803 -5.290 0.00 0.00 H+0 HETATM 156 H UNK 0 4.159 -0.451 -6.830 0.00 0.00 H+0 HETATM 157 H UNK 0 1.793 0.552 -9.344 0.00 0.00 H+0 HETATM 158 H UNK 0 3.521 0.503 -8.943 0.00 0.00 H+0 HETATM 159 H UNK 0 2.955 -1.214 -10.693 0.00 0.00 H+0 HETATM 160 H UNK 0 0.955 -1.787 -8.803 0.00 0.00 H+0 HETATM 161 H UNK 0 3.696 -3.303 -9.421 0.00 0.00 H+0 HETATM 162 H UNK 0 5.600 -2.310 -8.591 0.00 0.00 H+0 HETATM 163 H UNK 0 2.616 -3.067 -7.276 0.00 0.00 H+0 HETATM 164 H UNK 0 4.614 -2.861 -5.929 0.00 0.00 H+0 HETATM 165 H UNK 0 4.361 0.659 -3.239 0.00 0.00 H+0 HETATM 166 H UNK 0 6.533 0.220 -3.161 0.00 0.00 H+0 HETATM 167 H UNK 0 7.702 2.244 -3.704 0.00 0.00 H+0 HETATM 168 H UNK 0 8.198 4.055 -5.435 0.00 0.00 H+0 HETATM 169 H UNK 0 6.956 3.301 -6.476 0.00 0.00 H+0 HETATM 170 H UNK 0 6.133 4.973 -5.213 0.00 0.00 H+0 HETATM 171 H UNK 0 8.586 1.198 -6.474 0.00 0.00 H+0 HETATM 172 H UNK 0 10.688 1.501 -5.387 0.00 0.00 H+0 HETATM 173 H UNK 0 9.313 0.158 -3.693 0.00 0.00 H+0 HETATM 174 H UNK 0 9.695 -1.018 -6.239 0.00 0.00 H+0 HETATM 175 H UNK 0 7.463 -1.249 -5.690 0.00 0.00 H+0 HETATM 176 H UNK 0 8.836 -3.043 -5.157 0.00 0.00 H+0 HETATM 177 H UNK 0 5.883 -5.300 -5.540 0.00 0.00 H+0 HETATM 178 H UNK 0 7.652 -6.252 -6.924 0.00 0.00 H+0 HETATM 179 H UNK 0 7.453 -4.523 -7.293 0.00 0.00 H+0 HETATM 180 H UNK 0 8.823 -5.063 -6.330 0.00 0.00 H+0 HETATM 181 H UNK 0 8.178 -6.651 -4.446 0.00 0.00 H+0 HETATM 182 H UNK 0 6.626 -7.556 -3.158 0.00 0.00 H+0 HETATM 183 H UNK 0 6.867 -4.797 -2.368 0.00 0.00 H+0 HETATM 184 H UNK 0 7.770 -6.769 -1.692 0.00 0.00 H+0 HETATM 185 H UNK 0 9.017 -3.514 -2.365 0.00 0.00 H+0 HETATM 186 H UNK 0 10.181 -5.339 -3.026 0.00 0.00 H+0 HETATM 187 H UNK 0 3.929 -2.369 -3.178 0.00 0.00 H+0 HETATM 188 H UNK 0 5.021 -2.236 -1.364 0.00 0.00 H+0 HETATM 189 H UNK 0 0.251 0.488 -0.799 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.506 0.335 -0.727 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.732 1.928 -0.636 0.00 0.00 H+0 HETATM 192 H UNK 0 1.451 1.562 1.041 0.00 0.00 H+0 HETATM 193 H UNK 0 0.283 2.733 1.623 0.00 0.00 H+0 HETATM 194 H UNK 0 0.905 1.470 2.698 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.682 0.461 1.315 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.305 2.796 0.479 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.895 3.309 2.096 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.451 2.030 1.100 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.268 3.713 1.540 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.312 3.491 5.181 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.167 4.511 3.748 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.814 3.576 4.275 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.452 1.637 1.294 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.642 1.067 2.418 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.104 0.255 2.344 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.572 3.910 2.112 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.220 4.377 3.758 0.00 0.00 H+0 HETATM 208 H UNK 0 -8.579 4.625 3.266 0.00 0.00 H+0 HETATM 209 H UNK 0 -8.724 2.948 2.825 0.00 0.00 H+0 HETATM 210 H UNK 0 -7.313 7.769 4.412 0.00 0.00 H+0 HETATM 211 H UNK 0 -5.419 6.575 4.724 0.00 0.00 H+0 HETATM 212 H UNK 0 -7.863 9.624 5.696 0.00 0.00 H+0 HETATM 213 H UNK 0 -5.141 9.301 5.494 0.00 0.00 H+0 HETATM 214 H UNK 0 -6.200 8.490 7.996 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.558 10.806 7.716 0.00 0.00 H+0 CONECT 1 2 104 105 106 CONECT 2 3 102 1 107 CONECT 3 4 2 CONECT 4 98 3 5 108 CONECT 5 4 6 CONECT 6 8 7 5 CONECT 7 6 CONECT 8 9 6 97 15 CONECT 9 8 10 109 110 CONECT 10 9 11 111 112 CONECT 11 10 14 12 13 CONECT 12 11 113 114 115 CONECT 13 11 116 117 118 CONECT 14 15 11 119 120 CONECT 15 14 16 8 121 CONECT 16 17 94 15 CONECT 17 16 18 122 CONECT 18 19 17 123 124 CONECT 19 92 18 20 125 CONECT 20 19 21 22 89 CONECT 21 20 126 127 128 CONECT 22 23 20 129 130 CONECT 23 25 22 24 131 CONECT 24 23 132 CONECT 25 23 86 26 133 CONECT 26 25 27 CONECT 27 45 28 26 134 CONECT 28 29 27 CONECT 29 32 28 30 135 CONECT 30 31 29 136 137 CONECT 31 30 138 CONECT 32 43 29 33 139 CONECT 33 32 34 CONECT 34 41 35 33 140 CONECT 35 36 34 CONECT 36 37 35 141 142 CONECT 37 39 36 38 143 CONECT 38 37 144 CONECT 39 41 37 40 145 CONECT 40 39 146 CONECT 41 42 34 39 147 CONECT 42 41 148 CONECT 43 45 32 44 149 CONECT 44 43 150 CONECT 45 27 43 46 151 CONECT 46 45 47 CONECT 47 84 48 46 152 CONECT 48 49 47 CONECT 49 50 48 153 154 CONECT 50 61 49 51 155 CONECT 51 50 52 CONECT 52 53 59 51 156 CONECT 53 54 52 CONECT 54 55 53 157 158 CONECT 55 57 54 56 159 CONECT 56 55 160 CONECT 57 59 55 58 161 CONECT 58 57 162 CONECT 59 57 52 60 163 CONECT 60 59 164 CONECT 61 84 50 62 165 CONECT 62 63 61 CONECT 63 72 64 62 166 CONECT 64 65 63 CONECT 65 68 64 66 167 CONECT 66 67 65 168 169 CONECT 67 66 170 CONECT 68 69 70 65 171 CONECT 69 68 172 CONECT 70 71 72 68 173 CONECT 71 70 174 CONECT 72 73 63 70 175 CONECT 73 72 74 CONECT 74 75 82 73 176 CONECT 75 76 74 CONECT 76 78 75 77 177 CONECT 77 76 178 179 180 CONECT 78 80 76 79 181 CONECT 79 78 182 CONECT 80 82 78 81 183 CONECT 81 80 184 CONECT 82 80 74 83 185 CONECT 83 82 186 CONECT 84 47 61 85 187 CONECT 85 84 188 CONECT 86 87 25 89 88 CONECT 87 86 189 190 191 CONECT 88 86 192 193 194 CONECT 89 86 20 90 195 CONECT 90 89 91 196 197 CONECT 91 92 90 198 199 CONECT 92 91 19 94 93 CONECT 93 92 200 201 202 CONECT 94 92 95 16 96 CONECT 95 94 203 204 205 CONECT 96 94 97 206 207 CONECT 97 96 8 208 209 CONECT 98 100 4 99 210 CONECT 99 98 211 CONECT 100 102 98 101 212 CONECT 101 100 213 CONECT 102 100 2 103 214 CONECT 103 102 215 CONECT 104 1 CONECT 105 1 CONECT 106 1 CONECT 107 2 CONECT 108 4 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 12 CONECT 114 12 CONECT 115 12 CONECT 116 13 CONECT 117 13 CONECT 118 13 CONECT 119 14 CONECT 120 14 CONECT 121 15 CONECT 122 17 CONECT 123 18 CONECT 124 18 CONECT 125 19 CONECT 126 21 CONECT 127 21 CONECT 128 21 CONECT 129 22 CONECT 130 22 CONECT 131 23 CONECT 132 24 CONECT 133 25 CONECT 134 27 CONECT 135 29 CONECT 136 30 CONECT 137 30 CONECT 138 31 CONECT 139 32 CONECT 140 34 CONECT 141 36 CONECT 142 36 CONECT 143 37 CONECT 144 38 CONECT 145 39 CONECT 146 40 CONECT 147 41 CONECT 148 42 CONECT 149 43 CONECT 150 44 CONECT 151 45 CONECT 152 47 CONECT 153 49 CONECT 154 49 CONECT 155 50 CONECT 156 52 CONECT 157 54 CONECT 158 54 CONECT 159 55 CONECT 160 56 CONECT 161 57 CONECT 162 58 CONECT 163 59 CONECT 164 60 CONECT 165 61 CONECT 166 63 CONECT 167 65 CONECT 168 66 CONECT 169 66 CONECT 170 67 CONECT 171 68 CONECT 172 69 CONECT 173 70 CONECT 174 71 CONECT 175 72 CONECT 176 74 CONECT 177 76 CONECT 178 77 CONECT 179 77 CONECT 180 77 CONECT 181 78 CONECT 182 79 CONECT 183 80 CONECT 184 81 CONECT 185 82 CONECT 186 83 CONECT 187 84 CONECT 188 85 CONECT 189 87 CONECT 190 87 CONECT 191 87 CONECT 192 88 CONECT 193 88 CONECT 194 88 CONECT 195 89 CONECT 196 90 CONECT 197 90 CONECT 198 91 CONECT 199 91 CONECT 200 93 CONECT 201 93 CONECT 202 93 CONECT 203 95 CONECT 204 95 CONECT 205 95 CONECT 206 96 CONECT 207 96 CONECT 208 97 CONECT 209 97 CONECT 210 98 CONECT 211 99 CONECT 212 100 CONECT 213 101 CONECT 214 102 CONECT 215 103 MASTER 0 0 0 0 0 0 0 0 215 0 452 0 END SMILES for NP0037328 (stryphnoside C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[H])OC([H])([H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0037328 (stryphnoside C)InChI=1S/C69H112O34/c1-25-37(75)42(80)47(85)59(93-25)101-53-44(82)41(79)32(20-70)95-61(53)99-52-34(97-56-45(83)39(77)30(73)22-90-56)24-92-58(50(52)88)100-54-49(87)51(98-57-46(84)40(78)31(74)23-91-57)33(21-71)96-62(54)102-55-29(72)19-66(7)35(65(55,5)6)12-13-68(9)36(66)11-10-27-28-18-64(3,4)14-16-69(28,17-15-67(27,68)8)63(89)103-60-48(86)43(81)38(76)26(2)94-60/h10,25-26,28-62,70-88H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39+,40-,41+,42+,43+,44-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,66-,67+,68+,69-/m0/s1 3D Structure for NP0037328 (stryphnoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H112O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1485.6210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1484.70350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])[C@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])=C5[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]65C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]3([H])O[H])OC([H])([H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H112O34/c1-25-37(75)42(80)47(85)59(93-25)101-53-44(82)41(79)32(20-70)95-61(53)99-52-34(97-56-45(83)39(77)30(73)22-90-56)24-92-58(50(52)88)100-54-49(87)51(98-57-46(84)40(78)31(74)23-91-57)33(21-71)96-62(54)102-55-29(72)19-66(7)35(65(55,5)6)12-13-68(9)36(66)11-10-27-28-18-64(3,4)14-16-69(28,17-15-67(27,68)8)63(89)103-60-48(86)43(81)38(76)26(2)94-60/h10,25-26,28-62,70-88H,11-24H2,1-9H3/t25-,26-,28-,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39+,40-,41+,42+,43+,44-,45+,46+,47+,48+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,66-,67+,68+,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UPORQXYDFWIBHZ-WTYSOTANSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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