Showing NP-Card for Segetoside G (NP0024664)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:58:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024664 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Segetoside G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Segetoside G is found in Vaccaria segetalis. Segetoside G was first documented in 2000 (Sang, S-M, et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024664 (Segetoside G)
Mrv1652306192118593D
212222 0 0 0 0 999 V2000
7.3982 3.8974 -3.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
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17122 1 1 0 0 0
18123 1 0 0 0 0
18124 1 0 0 0 0
19125 1 0 0 0 0
19126 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
12114 1 1 0 0 0
14117 1 0 0 0 0
14118 1 0 0 0 0
29137 1 0 0 0 0
29138 1 0 0 0 0
29139 1 0 0 0 0
21127 1 0 0 0 0
21128 1 0 0 0 0
21129 1 0 0 0 0
16119 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
83193 1 0 0 0 0
83194 1 0 0 0 0
83195 1 0 0 0 0
81190 1 0 0 0 0
81191 1 0 0 0 0
81192 1 0 0 0 0
30140 1 0 0 0 0
30141 1 0 0 0 0
30142 1 0 0 0 0
88198 1 6 0 0 0
90199 1 1 0 0 0
93203 1 1 0 0 0
95205 1 1 0 0 0
97207 1 1 0 0 0
91200 1 0 0 0 0
91201 1 0 0 0 0
94204 1 0 0 0 0
96206 1 0 0 0 0
92202 1 0 0 0 0
98208 1 0 0 0 0
4110 1 0 0 0 0
4111 1 0 0 0 0
3108 1 0 0 0 0
3109 1 0 0 0 0
2106 1 0 0 0 0
2107 1 0 0 0 0
1103 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
M END
3D MOL for NP0024664 (Segetoside G)
RDKit 3D
212222 0 0 0 0 0 0 0 0999 V2000
7.3982 3.8974 -3.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8215 4.0193 -3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7062 2.8216 -3.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2705 1.4974 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2370 1.6371 -1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0724 0.4717 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9360 -0.6343 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1088 0.7427 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8869 1.1539 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8297 0.1813 1.3632 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1671 0.3297 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 -0.3583 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8843 0.2582 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 -0.0930 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 0.5127 -0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4654 1.9283 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 0.7012 -1.7319 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8035 0.9739 -3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8468 -0.0610 -3.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -0.2848 -2.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3472 0.9697 -3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -0.4580 -1.4199 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.5361 7.1749 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1610 8.3247 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7292 5.4696 1.0226 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0177 4.8353 1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6540 4.4155 1.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.5374 0.8615 2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 -1.5536 2.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3168 -3.6643 2.7238 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9439 -3.4355 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -4.9458 2.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2059 -5.2692 3.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 -5.7484 2.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7964 -7.0477 2.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1156 -5.0056 1.9833 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3005 -5.8185 2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9194 -1.3272 2.1812 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4473 -0.2617 2.9827 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 -1.0157 0.7033 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5390 -0.6636 0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6873 -2.8666 -3.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 -0.3448 -1.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6089 -0.0299 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 -1.7670 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -2.6243 -1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3001 -1.2792 1.6410 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2733 -1.9247 2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3460 -3.3514 2.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2876 -3.8753 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -4.6421 2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1483 -4.9530 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 -3.7745 0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 -3.8905 3.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3034 -2.5825 3.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9813 -3.7156 4.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8555 -2.4563 5.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3618 -3.8415 3.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7853 -5.2192 3.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6202 -1.2118 2.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1368 -2.5138 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6907 -0.4585 1.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7059 -0.0372 2.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3869 3.7147 -4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8606 3.0849 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8472 4.8236 -3.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8020 4.1672 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2725 4.9216 -3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7228 3.0491 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7533 2.7096 -4.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9930 0.7215 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2809 1.2037 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8064 1.5806 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1386 0.4916 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 -1.3977 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -0.1101 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0186 1.3452 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3659 -1.1820 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 0.2456 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 2.5496 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 2.4877 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 1.8914 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 1.6513 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 1.9575 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 1.0743 -3.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 0.2431 -4.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 -0.9816 -3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 1.2221 -4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 0.8364 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0621 1.8678 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 -1.4402 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8156 0.3615 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 -1.0121 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 -1.7552 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 -2.5619 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 -4.6423 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1061 -6.9330 -3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7173 -6.9321 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6567 5.0044 -4.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2165 3.5813 -5.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4368 3.6434 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2862 5.4127 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2470 2.5893 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2338 7.4019 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2695 -6.2429 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3634 -0.1341 2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9616 -1.9115 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2452 -2.2239 -6.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4318 -3.4658 -5.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 -1.4456 -5.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0855 -3.1480 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -3.7523 -3.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5265 -2.7157 -4.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4545 -0.6965 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 1.0043 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3634 -0.1803 -3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 -2.0102 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4198 -1.8276 0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2582 -3.7017 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7419 -5.6055 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4393 -5.6431 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5243 -5.4164 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 -3.3740 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0027 -4.4325 4.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8998 -4.4946 5.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0906 -3.2609 4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7207 -5.2260 3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4446 -0.7250 3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0282 -2.3579 3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2137 -1.1453 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3244 0.6669 3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
99100 1 0
68 70 1 0
101102 1 0
26 33 1 0
70 72 1 0
72 65 1 0
61 62 1 0
72 73 1 0
59 60 1 0
26 27 1 0
33 32 1 0
32 31 1 0
31 28 1 0
28 27 1 0
25 80 1 0
76 77 1 0
68 69 1 0
60 61 1 0
70 71 1 0
25 26 1 0
80 79 1 0
79 78 1 0
78 33 1 0
22 20 1 0
53 55 1 0
74 75 1 0
61 63 1 0
37 38 1 0
22 23 1 0
20 80 1 0
25 24 2 0
24 23 1 0
15 17 1 0
38 39 1 0
39 41 1 0
55 48 1 0
48 49 1 0
15 22 1 0
17 18 1 0
18 19 1 0
19 20 1 0
13 12 1 0
49 50 1 0
50 53 1 0
41 46 1 0
53 54 1 0
13 14 1 0
12 82 1 0
82 17 1 0
15 14 1 0
46 57 1 0
28 29 1 6
55 56 1 0
33 34 1 1
57 37 1 0
20 21 1 1
50 51 1 0
15 16 1 1
39 40 1 0
82 83 1 0
12 11 1 0
51 52 1 0
82 84 1 6
80 81 1 6
41 42 1 0
28 30 1 0
42 43 1 0
34 35 2 0
46 47 1 0
84 85 2 0
43 44 1 0
84196 1 0
57 58 1 0
43 45 2 0
59 58 1 0
63 64 1 0
63 74 1 0
74 76 1 0
76 59 1 0
10 9 1 0
88 89 1 0
89 90 1 0
90 93 1 0
93 95 1 0
95 97 1 0
97 88 1 0
90 91 1 0
93 94 1 0
95 96 1 0
9 8 1 0
91 92 1 0
8101 1 0
97 98 1 0
101 99 1 0
99 86 1 0
6 7 2 0
86 10 1 0
6 5 1 0
65 66 1 0
5 4 1 0
8 6 1 0
10 11 1 0
4 3 1 0
66 67 1 0
3 2 1 0
86 87 1 0
2 1 1 0
67 68 1 0
34 36 1 0
37 36 1 0
65 64 1 0
48 47 1 0
88 87 1 0
59167 1 1
61168 1 6
63172 1 1
74182 1 1
76184 1 6
62169 1 0
62170 1 0
62171 1 0
77185 1 0
75183 1 0
37147 1 6
39148 1 6
41152 1 6
46156 1 6
57166 1 1
40149 1 0
40150 1 0
40151 1 0
65173 1 1
68176 1 6
70178 1 1
72180 1 6
73181 1 0
67174 1 0
67175 1 0
69177 1 0
71179 1 0
53162 1 1
55164 1 1
48157 1 1
50158 1 6
54163 1 0
56165 1 0
51159 1 0
51160 1 0
52161 1 0
44153 1 0
44154 1 0
44155 1 0
10113 1 1
8112 1 6
101211 1 6
99209 1 1
86197 1 6
100210 1 0
102212 1 0
26134 1 1
32145 1 0
32146 1 0
31143 1 0
31144 1 0
27135 1 0
27136 1 0
79188 1 0
79189 1 0
78186 1 0
78187 1 0
22130 1 6
24133 1 0
23131 1 0
23132 1 0
17122 1 1
18123 1 0
18124 1 0
19125 1 0
19126 1 0
13115 1 0
13116 1 0
12114 1 1
14117 1 0
14118 1 0
29137 1 0
29138 1 0
29139 1 0
21127 1 0
21128 1 0
21129 1 0
16119 1 0
16120 1 0
16121 1 0
83193 1 0
83194 1 0
83195 1 0
81190 1 0
81191 1 0
81192 1 0
30140 1 0
30141 1 0
30142 1 0
88198 1 6
90199 1 1
93203 1 1
95205 1 1
97207 1 1
91200 1 0
91201 1 0
94204 1 0
96206 1 0
92202 1 0
98208 1 0
4110 1 0
4111 1 0
3108 1 0
3109 1 0
2106 1 0
2107 1 0
1103 1 0
1104 1 0
1105 1 0
M END
3D SDF for NP0024664 (Segetoside G)
Mrv1652306192118593D
212222 0 0 0 0 999 V2000
7.3982 3.8974 -3.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8215 4.0193 -3.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7062 2.8216 -3.3968 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2705 1.4974 -2.7729 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2370 1.6371 -1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0724 0.4717 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9360 -0.6343 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0024664
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@](C([H])=O)(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H110O32/c1-11-12-23-89-57(87)53-44(80)45(81)54(99-61-49(85)43(79)41(77)35(25-71)94-61)62(98-53)96-39-16-17-66(7)37(67(39,8)28-73)15-18-69(10)38(66)14-13-32-33-24-65(5,6)19-21-70(33,22-20-68(32,69)9)64(88)102-63-56(55(52(30(3)92-63)93-31(4)74)100-60-48(84)42(78)36(26-72)95-60)101-59-50(86)46(82)51(29(2)91-59)97-58-47(83)40(76)34(75)27-90-58/h13,28-30,33-56,58-63,71-72,75-86H,11-12,14-27H2,1-10H3/t29-,30+,33-,34+,35+,36+,37-,38+,39-,40-,41-,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53-,54+,55-,56+,58-,59-,60-,61-,62+,63-,66-,67-,68+,69+,70-/m0/s1
> <INCHI_KEY>
CSKDMLNLHVEUBA-DUSVMYPJSA-N
> <FORMULA>
C70H110O32
> <MOLECULAR_WEIGHT>
1463.618
> <EXACT_MASS>
1462.698021382
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
212
> <JCHEM_AVERAGE_POLARIZABILITY>
149.07929192748978
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
butyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
1.66
> <JCHEM_LOGP>
0.09134629466666111
> <ALOGPS_LOGS>
-3.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.068456449515718
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.66795915598282
> <JCHEM_PKA_STRONGEST_BASIC>
-3.679266164040717
> <JCHEM_POLAR_SURFACE_AREA>
480.72000000000014
> <JCHEM_REFRACTIVITY>
341.5631999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024664 (Segetoside G)
RDKit 3D
212222 0 0 0 0 0 0 0 0999 V2000
7.3982 3.8974 -3.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8215 4.0193 -3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7062 2.8216 -3.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2705 1.4974 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2370 1.6371 -1.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0724 0.4717 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9360 -0.6343 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1088 0.7427 0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8869 1.1539 1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8297 0.1813 1.3632 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1671 0.3297 0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9039 -0.3583 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8843 0.2582 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4560 -0.0930 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 0.5127 -0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4654 1.9283 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 0.7012 -1.7319 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8035 0.9739 -3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8468 -0.0610 -3.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -0.2848 -2.9369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3472 0.9697 -3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -0.4580 -1.4199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3363 -0.6063 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 -1.5025 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 -1.9729 -2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6942 -5.0640 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7889 -5.0168 -4.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1416 -3.5628 -4.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4736 5.9649 -0.4021 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5361 7.1749 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1610 8.3247 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7292 5.4696 1.0226 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0177 4.8353 1.1013 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5514 -0.4387 1.8673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5374 0.8615 2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4305 -1.5536 2.4748 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.9439 -3.4355 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6677 -4.9458 2.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2059 -5.2692 3.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2582 -1.6297 -3.4257 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6873 -2.8666 -3.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 -0.3448 -1.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6089 -0.0299 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 -1.7670 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -2.6243 -1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3001 -1.2792 1.6410 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2733 -1.9247 2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3460 -3.3514 2.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2876 -3.8753 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -4.6421 2.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1483 -4.9530 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4283 -3.7745 0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8191 -3.8905 3.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3034 -2.5825 3.2285 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9813 -3.7156 4.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8555 -2.4563 5.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3618 -3.8415 3.8871 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7853 -5.2192 3.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6202 -1.2118 2.4193 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1368 -2.5138 2.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6907 -0.4585 1.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7059 -0.0372 2.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3869 3.7147 -4.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8606 3.0849 -3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8472 4.8236 -3.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8020 4.1672 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2725 4.9216 -3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7228 3.0491 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7533 2.7096 -4.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9930 0.7215 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2809 1.2037 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8064 1.5806 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1386 0.4916 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 -1.3977 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -0.1101 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0186 1.3452 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3659 -1.1820 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 0.2456 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 2.5496 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 2.4877 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 1.8914 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 1.6513 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 1.9575 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6664 1.0743 -3.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5832 0.2431 -4.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 -0.9816 -3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4631 1.2221 -4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 0.8364 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0621 1.8678 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 -1.4402 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8156 0.3615 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0725 -1.0121 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 -1.7552 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 -2.5619 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7173 -6.9321 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6262 -5.6552 -4.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 -5.3093 -5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3154 -3.4638 -5.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3959 0.7285 -3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2637 3.9875 -4.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 3.5813 -5.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 4.6426 -2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4368 3.6434 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8998 -4.4946 5.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 -1.9222 4.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0906 -3.2609 4.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7207 -5.2260 3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4446 -0.7250 3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0282 -2.3579 3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2137 -1.1453 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3244 0.6669 3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
99100 1 0
68 70 1 0
101102 1 0
26 33 1 0
70 72 1 0
72 65 1 0
61 62 1 0
72 73 1 0
59 60 1 0
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33 32 1 0
32 31 1 0
31 28 1 0
28 27 1 0
25 80 1 0
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68 69 1 0
60 61 1 0
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74 75 1 0
61 63 1 0
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25 24 2 0
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15 17 1 0
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39 41 1 0
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15 22 1 0
17 18 1 0
18 19 1 0
19 20 1 0
13 12 1 0
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50 53 1 0
41 46 1 0
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46 57 1 0
28 29 1 6
55 56 1 0
33 34 1 1
57 37 1 0
20 21 1 1
50 51 1 0
15 16 1 1
39 40 1 0
82 83 1 0
12 11 1 0
51 52 1 0
82 84 1 6
80 81 1 6
41 42 1 0
28 30 1 0
42 43 1 0
34 35 2 0
46 47 1 0
84 85 2 0
43 44 1 0
84196 1 0
57 58 1 0
43 45 2 0
59 58 1 0
63 64 1 0
63 74 1 0
74 76 1 0
76 59 1 0
10 9 1 0
88 89 1 0
89 90 1 0
90 93 1 0
93 95 1 0
95 97 1 0
97 88 1 0
90 91 1 0
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91 92 1 0
8101 1 0
97 98 1 0
101 99 1 0
99 86 1 0
6 7 2 0
86 10 1 0
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65 66 1 0
5 4 1 0
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10 11 1 0
4 3 1 0
66 67 1 0
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86 87 1 0
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34 36 1 0
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65 64 1 0
48 47 1 0
88 87 1 0
59167 1 1
61168 1 6
63172 1 1
74182 1 1
76184 1 6
62169 1 0
62170 1 0
62171 1 0
77185 1 0
75183 1 0
37147 1 6
39148 1 6
41152 1 6
46156 1 6
57166 1 1
40149 1 0
40150 1 0
40151 1 0
65173 1 1
68176 1 6
70178 1 1
72180 1 6
73181 1 0
67174 1 0
67175 1 0
69177 1 0
71179 1 0
53162 1 1
55164 1 1
48157 1 1
50158 1 6
54163 1 0
56165 1 0
51159 1 0
51160 1 0
52161 1 0
44153 1 0
44154 1 0
44155 1 0
10113 1 1
8112 1 6
101211 1 6
99209 1 1
86197 1 6
100210 1 0
102212 1 0
26134 1 1
32145 1 0
32146 1 0
31143 1 0
31144 1 0
27135 1 0
27136 1 0
79188 1 0
79189 1 0
78186 1 0
78187 1 0
22130 1 6
24133 1 0
23131 1 0
23132 1 0
17122 1 1
18123 1 0
18124 1 0
19125 1 0
19126 1 0
13115 1 0
13116 1 0
12114 1 1
14117 1 0
14118 1 0
29137 1 0
29138 1 0
29139 1 0
21127 1 0
21128 1 0
21129 1 0
16119 1 0
16120 1 0
16121 1 0
83193 1 0
83194 1 0
83195 1 0
81190 1 0
81191 1 0
81192 1 0
30140 1 0
30141 1 0
30142 1 0
88198 1 6
90199 1 1
93203 1 1
95205 1 1
97207 1 1
91200 1 0
91201 1 0
94204 1 0
96206 1 0
92202 1 0
98208 1 0
4110 1 0
4111 1 0
3108 1 0
3109 1 0
2106 1 0
2107 1 0
1103 1 0
1104 1 0
1105 1 0
M END
PDB for NP0024664 (Segetoside G)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 7.398 3.897 -3.558 0.00 0.00 C+0 HETATM 2 C UNK 0 8.822 4.019 -3.038 0.00 0.00 C+0 HETATM 3 C UNK 0 9.706 2.822 -3.397 0.00 0.00 C+0 HETATM 4 C UNK 0 9.271 1.497 -2.773 0.00 0.00 C+0 HETATM 5 O UNK 0 9.237 1.637 -1.348 0.00 0.00 O+0 HETATM 6 C UNK 0 9.072 0.472 -0.659 0.00 0.00 C+0 HETATM 7 O UNK 0 8.936 -0.634 -1.167 0.00 0.00 O+0 HETATM 8 C UNK 0 9.109 0.743 0.851 0.00 0.00 C+0 HETATM 9 O UNK 0 7.887 1.154 1.443 0.00 0.00 O+0 HETATM 10 C UNK 0 6.830 0.181 1.363 0.00 0.00 C+0 HETATM 11 O UNK 0 6.167 0.330 0.103 0.00 0.00 O+0 HETATM 12 C UNK 0 4.904 -0.358 -0.022 0.00 0.00 C+0 HETATM 13 C UNK 0 3.884 0.258 0.947 0.00 0.00 C+0 HETATM 14 C UNK 0 2.456 -0.093 0.581 0.00 0.00 C+0 HETATM 15 C UNK 0 2.015 0.513 -0.786 0.00 0.00 C+0 HETATM 16 C UNK 0 1.465 1.928 -0.447 0.00 0.00 C+0 HETATM 17 C UNK 0 3.256 0.701 -1.732 0.00 0.00 C+0 HETATM 18 C UNK 0 2.804 0.974 -3.185 0.00 0.00 C+0 HETATM 19 C UNK 0 1.847 -0.061 -3.767 0.00 0.00 C+0 HETATM 20 C UNK 0 0.555 -0.285 -2.937 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.347 0.970 -3.137 0.00 0.00 C+0 HETATM 22 C UNK 0 0.933 -0.458 -1.420 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.336 -0.606 -0.558 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.369 -1.502 -1.162 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.381 -1.973 -2.424 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.588 -2.823 -2.851 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.313 -4.319 -2.570 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.457 -5.265 -2.978 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.986 -6.723 -2.808 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.694 -5.064 -2.083 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.789 -5.017 -4.458 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.142 -3.563 -4.753 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.089 -2.516 -4.291 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.836 -1.164 -4.397 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.447 -0.812 -5.402 0.00 0.00 O+0 HETATM 36 O UNK 0 -3.750 -0.431 -3.265 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.416 0.838 -3.276 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.621 1.789 -3.984 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.202 3.097 -4.011 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.285 3.977 -4.854 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.371 3.644 -2.583 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.059 3.715 -1.968 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.845 4.715 -1.075 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.482 4.567 -0.471 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.632 5.605 -0.790 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.253 2.666 -1.782 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.396 3.131 -0.428 0.00 0.00 O+0 HETATM 48 C UNK 0 -6.640 3.799 -0.212 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.865 4.872 -1.134 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.474 5.965 -0.402 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.536 7.175 -0.440 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.161 8.325 0.121 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.729 5.470 1.023 0.00 0.00 C+0 HETATM 54 O UNK 0 -9.018 4.835 1.101 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.654 4.415 1.188 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.997 3.489 2.221 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.620 1.262 -1.800 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.487 0.294 -1.168 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.237 0.129 0.240 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.876 -0.192 0.490 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.551 -0.439 1.867 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.537 0.862 2.667 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.431 -1.554 2.475 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.064 -2.805 1.853 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.317 -3.664 2.724 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.103 -3.065 3.175 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.944 -3.436 2.419 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.668 -4.946 2.475 0.00 0.00 C+0 HETATM 69 O UNK 0 0.206 -5.269 3.567 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.962 -5.748 2.639 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.796 -7.048 2.053 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.116 -5.006 1.983 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.301 -5.819 2.025 0.00 0.00 O+0 HETATM 74 C UNK 0 -5.919 -1.327 2.181 0.00 0.00 C+0 HETATM 75 O UNK 0 -6.447 -0.262 2.983 0.00 0.00 O+0 HETATM 76 C UNK 0 -6.155 -1.016 0.703 0.00 0.00 C+0 HETATM 77 O UNK 0 -7.539 -0.664 0.519 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.896 -2.478 -5.269 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.847 -1.436 -4.856 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.258 -1.630 -3.426 0.00 0.00 C+0 HETATM 81 C UNK 0 0.687 -2.867 -3.493 0.00 0.00 C+0 HETATM 82 C UNK 0 4.418 -0.345 -1.523 0.00 0.00 C+0 HETATM 83 C UNK 0 5.609 -0.030 -2.459 0.00 0.00 C+0 HETATM 84 C UNK 0 4.008 -1.767 -1.912 0.00 0.00 C+0 HETATM 85 O UNK 0 3.593 -2.624 -1.135 0.00 0.00 O+0 HETATM 86 C UNK 0 7.300 -1.279 1.641 0.00 0.00 C+0 HETATM 87 O UNK 0 6.273 -1.925 2.417 0.00 0.00 O+0 HETATM 88 C UNK 0 6.346 -3.351 2.419 0.00 0.00 C+0 HETATM 89 O UNK 0 5.288 -3.875 1.603 0.00 0.00 O+0 HETATM 90 C UNK 0 4.298 -4.642 2.307 0.00 0.00 C+0 HETATM 91 C UNK 0 3.148 -4.953 1.338 0.00 0.00 C+0 HETATM 92 O UNK 0 2.428 -3.775 0.975 0.00 0.00 O+0 HETATM 93 C UNK 0 3.819 -3.890 3.558 0.00 0.00 C+0 HETATM 94 O UNK 0 3.303 -2.583 3.228 0.00 0.00 O+0 HETATM 95 C UNK 0 4.981 -3.716 4.552 0.00 0.00 C+0 HETATM 96 O UNK 0 4.856 -2.456 5.232 0.00 0.00 O+0 HETATM 97 C UNK 0 6.362 -3.841 3.887 0.00 0.00 C+0 HETATM 98 O UNK 0 6.785 -5.219 3.943 0.00 0.00 O+0 HETATM 99 C UNK 0 8.620 -1.212 2.419 0.00 0.00 C+0 HETATM 100 O UNK 0 9.137 -2.514 2.747 0.00 0.00 O+0 HETATM 101 C UNK 0 9.691 -0.459 1.614 0.00 0.00 C+0 HETATM 102 O UNK 0 10.706 -0.037 2.551 0.00 0.00 O+0 HETATM 103 H UNK 0 7.387 3.715 -4.638 0.00 0.00 H+0 HETATM 104 H UNK 0 6.861 3.085 -3.063 0.00 0.00 H+0 HETATM 105 H UNK 0 6.847 4.824 -3.366 0.00 0.00 H+0 HETATM 106 H UNK 0 8.802 4.167 -1.953 0.00 0.00 H+0 HETATM 107 H UNK 0 9.273 4.922 -3.469 0.00 0.00 H+0 HETATM 108 H UNK 0 10.723 3.049 -3.052 0.00 0.00 H+0 HETATM 109 H UNK 0 9.753 2.710 -4.486 0.00 0.00 H+0 HETATM 110 H UNK 0 9.993 0.722 -3.053 0.00 0.00 H+0 HETATM 111 H UNK 0 8.281 1.204 -3.135 0.00 0.00 H+0 HETATM 112 H UNK 0 9.806 1.581 0.982 0.00 0.00 H+0 HETATM 113 H UNK 0 6.139 0.492 2.152 0.00 0.00 H+0 HETATM 114 H UNK 0 5.072 -1.398 0.272 0.00 0.00 H+0 HETATM 115 H UNK 0 4.076 -0.110 1.962 0.00 0.00 H+0 HETATM 116 H UNK 0 4.019 1.345 1.002 0.00 0.00 H+0 HETATM 117 H UNK 0 2.366 -1.182 0.577 0.00 0.00 H+0 HETATM 118 H UNK 0 1.788 0.246 1.383 0.00 0.00 H+0 HETATM 119 H UNK 0 1.296 2.550 -1.325 0.00 0.00 H+0 HETATM 120 H UNK 0 2.185 2.488 0.164 0.00 0.00 H+0 HETATM 121 H UNK 0 0.540 1.891 0.134 0.00 0.00 H+0 HETATM 122 H UNK 0 3.731 1.651 -1.434 0.00 0.00 H+0 HETATM 123 H UNK 0 2.320 1.958 -3.228 0.00 0.00 H+0 HETATM 124 H UNK 0 3.666 1.074 -3.850 0.00 0.00 H+0 HETATM 125 H UNK 0 1.583 0.243 -4.788 0.00 0.00 H+0 HETATM 126 H UNK 0 2.412 -0.982 -3.882 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.463 1.222 -4.196 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.347 0.836 -2.717 0.00 0.00 H+0 HETATM 129 H UNK 0 0.062 1.868 -2.684 0.00 0.00 H+0 HETATM 130 H UNK 0 1.411 -1.440 -1.369 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.816 0.362 -0.382 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.073 -1.012 0.424 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.192 -1.755 -0.497 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.418 -2.562 -2.178 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.413 -4.642 -3.098 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.092 -4.452 -1.502 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.106 -6.933 -3.426 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.772 -7.429 -3.099 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.717 -6.932 -1.766 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.503 -5.743 -2.376 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.455 -5.271 -1.034 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.092 -4.046 -2.129 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.626 -5.655 -4.768 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.937 -5.309 -5.085 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.111 -3.338 -4.288 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.315 -3.464 -5.834 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.396 0.729 -3.761 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.178 3.036 -4.509 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.657 5.004 -4.905 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.264 3.987 -4.459 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.216 3.581 -5.874 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.819 4.643 -2.628 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.724 4.563 -1.258 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.437 3.643 0.112 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.286 5.413 0.194 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.247 2.589 -2.246 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.448 3.063 -0.318 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.418 6.214 -0.899 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.234 7.402 -1.468 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.620 6.982 0.125 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.873 8.595 -0.486 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.704 6.248 1.790 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.959 4.249 1.885 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.686 4.870 1.430 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.265 2.845 2.266 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.645 1.277 -1.298 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.517 1.057 0.744 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.517 -0.798 1.846 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.872 1.588 2.187 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.519 1.336 2.723 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.183 0.688 3.687 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.276 -1.597 3.561 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.938 -3.846 3.610 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.102 -3.119 1.383 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.095 -2.871 2.817 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.129 -5.240 1.567 0.00 0.00 H+0 HETATM 177 H UNK 0 0.270 -6.243 3.572 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.182 -5.930 3.699 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.704 -7.407 1.978 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.902 -4.843 0.920 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.008 -5.281 1.621 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.491 -2.224 2.448 0.00 0.00 H+0 HETATM 183 H UNK 0 -7.363 -0.134 2.657 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.962 -1.912 0.100 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.610 -0.403 -0.421 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.245 -2.224 -6.279 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.432 -3.466 -5.354 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.036 -1.446 -5.595 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.327 -0.460 -4.959 0.00 0.00 H+0 HETATM 190 H UNK 0 1.085 -3.148 -2.514 0.00 0.00 H+0 HETATM 191 H UNK 0 0.188 -3.752 -3.887 0.00 0.00 H+0 HETATM 192 H UNK 0 1.527 -2.716 -4.175 0.00 0.00 H+0 HETATM 193 H UNK 0 6.455 -0.697 -2.254 0.00 0.00 H+0 HETATM 194 H UNK 0 5.945 1.004 -2.339 0.00 0.00 H+0 HETATM 195 H UNK 0 5.363 -0.180 -3.516 0.00 0.00 H+0 HETATM 196 H UNK 0 4.075 -2.010 -2.986 0.00 0.00 H+0 HETATM 197 H UNK 0 7.420 -1.828 0.699 0.00 0.00 H+0 HETATM 198 H UNK 0 7.258 -3.702 1.926 0.00 0.00 H+0 HETATM 199 H UNK 0 4.742 -5.606 2.583 0.00 0.00 H+0 HETATM 200 H UNK 0 2.439 -5.643 1.804 0.00 0.00 H+0 HETATM 201 H UNK 0 3.524 -5.416 0.419 0.00 0.00 H+0 HETATM 202 H UNK 0 2.947 -3.374 0.235 0.00 0.00 H+0 HETATM 203 H UNK 0 3.003 -4.433 4.048 0.00 0.00 H+0 HETATM 204 H UNK 0 2.737 -2.724 2.438 0.00 0.00 H+0 HETATM 205 H UNK 0 4.900 -4.495 5.320 0.00 0.00 H+0 HETATM 206 H UNK 0 4.284 -1.922 4.636 0.00 0.00 H+0 HETATM 207 H UNK 0 7.091 -3.261 4.465 0.00 0.00 H+0 HETATM 208 H UNK 0 7.721 -5.226 3.667 0.00 0.00 H+0 HETATM 209 H UNK 0 8.445 -0.725 3.388 0.00 0.00 H+0 HETATM 210 H UNK 0 10.028 -2.358 3.120 0.00 0.00 H+0 HETATM 211 H UNK 0 10.214 -1.145 0.939 0.00 0.00 H+0 HETATM 212 H UNK 0 10.324 0.667 3.110 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 3 1 106 107 CONECT 3 4 2 108 109 CONECT 4 5 3 110 111 CONECT 5 6 4 CONECT 6 7 5 8 CONECT 7 6 CONECT 8 9 101 6 112 CONECT 9 10 8 CONECT 10 9 86 11 113 CONECT 11 12 10 CONECT 12 13 82 11 114 CONECT 13 12 14 115 116 CONECT 14 13 15 117 118 CONECT 15 17 22 14 16 CONECT 16 15 119 120 121 CONECT 17 15 18 82 122 CONECT 18 17 19 123 124 CONECT 19 18 20 125 126 CONECT 20 22 80 19 21 CONECT 21 20 127 128 129 CONECT 22 20 23 15 130 CONECT 23 22 24 131 132 CONECT 24 25 23 133 CONECT 25 80 26 24 CONECT 26 33 27 25 134 CONECT 27 26 28 135 136 CONECT 28 31 27 29 30 CONECT 29 28 137 138 139 CONECT 30 28 140 141 142 CONECT 31 32 28 143 144 CONECT 32 33 31 145 146 CONECT 33 26 32 78 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 CONECT 37 38 57 36 147 CONECT 38 37 39 CONECT 39 38 41 40 148 CONECT 40 39 149 150 151 CONECT 41 39 46 42 152 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 153 154 155 CONECT 45 43 CONECT 46 41 57 47 156 CONECT 47 46 48 CONECT 48 55 49 47 157 CONECT 49 48 50 CONECT 50 49 53 51 158 CONECT 51 50 52 159 160 CONECT 52 51 161 CONECT 53 55 50 54 162 CONECT 54 53 163 CONECT 55 53 48 56 164 CONECT 56 55 165 CONECT 57 46 37 58 166 CONECT 58 57 59 CONECT 59 60 58 76 167 CONECT 60 59 61 CONECT 61 62 60 63 168 CONECT 62 61 169 170 171 CONECT 63 61 64 74 172 CONECT 64 63 65 CONECT 65 72 66 64 173 CONECT 66 65 67 CONECT 67 66 68 174 175 CONECT 68 70 69 67 176 CONECT 69 68 177 CONECT 70 68 72 71 178 CONECT 71 70 179 CONECT 72 70 65 73 180 CONECT 73 72 181 CONECT 74 75 63 76 182 CONECT 75 74 183 CONECT 76 77 74 59 184 CONECT 77 76 185 CONECT 78 79 33 186 187 CONECT 79 80 78 188 189 CONECT 80 25 79 20 81 CONECT 81 80 190 191 192 CONECT 82 12 17 83 84 CONECT 83 82 193 194 195 CONECT 84 82 85 196 CONECT 85 84 CONECT 86 99 10 87 197 CONECT 87 86 88 CONECT 88 89 97 87 198 CONECT 89 88 90 CONECT 90 89 93 91 199 CONECT 91 90 92 200 201 CONECT 92 91 202 CONECT 93 90 95 94 203 CONECT 94 93 204 CONECT 95 93 97 96 205 CONECT 96 95 206 CONECT 97 95 88 98 207 CONECT 98 97 208 CONECT 99 100 101 86 209 CONECT 100 99 210 CONECT 101 102 8 99 211 CONECT 102 101 212 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 2 CONECT 107 2 CONECT 108 3 CONECT 109 3 CONECT 110 4 CONECT 111 4 CONECT 112 8 CONECT 113 10 CONECT 114 12 CONECT 115 13 CONECT 116 13 CONECT 117 14 CONECT 118 14 CONECT 119 16 CONECT 120 16 CONECT 121 16 CONECT 122 17 CONECT 123 18 CONECT 124 18 CONECT 125 19 CONECT 126 19 CONECT 127 21 CONECT 128 21 CONECT 129 21 CONECT 130 22 CONECT 131 23 CONECT 132 23 CONECT 133 24 CONECT 134 26 CONECT 135 27 CONECT 136 27 CONECT 137 29 CONECT 138 29 CONECT 139 29 CONECT 140 30 CONECT 141 30 CONECT 142 30 CONECT 143 31 CONECT 144 31 CONECT 145 32 CONECT 146 32 CONECT 147 37 CONECT 148 39 CONECT 149 40 CONECT 150 40 CONECT 151 40 CONECT 152 41 CONECT 153 44 CONECT 154 44 CONECT 155 44 CONECT 156 46 CONECT 157 48 CONECT 158 50 CONECT 159 51 CONECT 160 51 CONECT 161 52 CONECT 162 53 CONECT 163 54 CONECT 164 55 CONECT 165 56 CONECT 166 57 CONECT 167 59 CONECT 168 61 CONECT 169 62 CONECT 170 62 CONECT 171 62 CONECT 172 63 CONECT 173 65 CONECT 174 67 CONECT 175 67 CONECT 176 68 CONECT 177 69 CONECT 178 70 CONECT 179 71 CONECT 180 72 CONECT 181 73 CONECT 182 74 CONECT 183 75 CONECT 184 76 CONECT 185 77 CONECT 186 78 CONECT 187 78 CONECT 188 79 CONECT 189 79 CONECT 190 81 CONECT 191 81 CONECT 192 81 CONECT 193 83 CONECT 194 83 CONECT 195 83 CONECT 196 84 CONECT 197 86 CONECT 198 88 CONECT 199 90 CONECT 200 91 CONECT 201 91 CONECT 202 92 CONECT 203 93 CONECT 204 94 CONECT 205 95 CONECT 206 96 CONECT 207 97 CONECT 208 98 CONECT 209 99 CONECT 210 100 CONECT 211 101 CONECT 212 102 MASTER 0 0 0 0 0 0 0 0 212 0 444 0 END SMILES for NP0024664 (Segetoside G)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@](C([H])=O)(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0024664 (Segetoside G)InChI=1S/C70H110O32/c1-11-12-23-89-57(87)53-44(80)45(81)54(99-61-49(85)43(79)41(77)35(25-71)94-61)62(98-53)96-39-16-17-66(7)37(67(39,8)28-73)15-18-69(10)38(66)14-13-32-33-24-65(5,6)19-21-70(33,22-20-68(32,69)9)64(88)102-63-56(55(52(30(3)92-63)93-31(4)74)100-60-48(84)42(78)36(26-72)95-60)101-59-50(86)46(82)51(29(2)91-59)97-58-47(83)40(76)34(75)27-90-58/h13,28-30,33-56,58-63,71-72,75-86H,11-12,14-27H2,1-10H3/t29-,30+,33-,34+,35+,36+,37-,38+,39-,40-,41-,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53-,54+,55-,56+,58-,59-,60-,61-,62+,63-,66-,67-,68+,69+,70-/m0/s1 3D Structure for NP0024664 (Segetoside G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H110O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1463.6180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1462.69802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | butyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | butyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@@]([H])(OC(=O)[C@]34C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C3=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@](C([H])=O)(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H110O32/c1-11-12-23-89-57(87)53-44(80)45(81)54(99-61-49(85)43(79)41(77)35(25-71)94-61)62(98-53)96-39-16-17-66(7)37(67(39,8)28-73)15-18-69(10)38(66)14-13-32-33-24-65(5,6)19-21-70(33,22-20-68(32,69)9)64(88)102-63-56(55(52(30(3)92-63)93-31(4)74)100-60-48(84)42(78)36(26-72)95-60)101-59-50(86)46(82)51(29(2)91-59)97-58-47(83)40(76)34(75)27-90-58/h13,28-30,33-56,58-63,71-72,75-86H,11-12,14-27H2,1-10H3/t29-,30+,33-,34+,35+,36+,37-,38+,39-,40-,41-,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53-,54+,55-,56+,58-,59-,60-,61-,62+,63-,66-,67-,68+,69+,70-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CSKDMLNLHVEUBA-DUSVMYPJSA-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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