Showing NP-Card for Segetoside H (NP0024665)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:59:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024665 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Segetoside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Segetoside H is found in Vaccaria segetalis. Segetoside H was first documented in 2000 (Sang, S-M, et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024665 (Segetoside H)
Mrv1652306192118593D
206216 0 0 0 0 999 V2000
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89193 1 6 0 0 0
91195 1 1 0 0 0
93197 1 6 0 0 0
94198 1 0 0 0 0
88191 1 0 0 0 0
88192 1 0 0 0 0
90194 1 0 0 0 0
92196 1 0 0 0 0
101205 1 1 0 0 0
99203 1 1 0 0 0
8109 1 6 0 0 0
6108 1 6 0 0 0
102206 1 0 0 0 0
100204 1 0 0 0 0
5106 1 0 0 0 0
5107 1 0 0 0 0
14112 1 0 0 0 0
14113 1 0 0 0 0
14114 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 NP0024665 (Segetoside H)
RDKit 3D
206216 0 0 0 0 0 0 0 0999 V2000
-2.5957 -9.3383 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -8.5169 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4799 -4.2537 -6.2311 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2251 2.5542 -4.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5444 2.4637 -3.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 1.8440 -2.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8768 1.3939 -1.4958 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5973 0.3394 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8063 2.6421 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0343 2.4379 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 1.9650 0.9138 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8728 1.7314 1.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0799 2.6320 2.7345 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4920 3.8877 2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2583 4.6956 3.0940 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5538 5.9942 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1160 6.9726 2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1178 5.9524 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5898 4.0301 3.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9145 4.3722 4.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 2.4941 3.3585 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9334 2.0678 2.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1125 2.0017 3.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8494 2.4617 5.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 1.4445 5.9366 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9836 1.2526 5.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 0.3283 6.7078 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8963 0.2245 6.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 -0.5812 5.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6507 0.7706 8.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9387 1.9783 8.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 0.9916 8.3988 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3463 1.5584 9.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7144 1.9474 7.3558 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1376 2.0382 7.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 0.6662 0.8947 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6515 -0.5749 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 0.5259 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 1.1836 2.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 -0.3967 3.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 0.8942 -0.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5721 -0.2676 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 0.2171 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 0.8203 -1.9933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4905 -0.3802 -2.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 1.6162 -2.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.5509 1.2215 2.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9121 3.2551 3.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 1.2166 4.0990 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3929 1.8469 4.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6028 -0.2431 3.6983 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0410 -0.9626 4.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 -3.8656 1.2695 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0862 -9.5403 -4.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 -10.0892 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2136 1.8964 -4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1988 2.6825 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 0.4409 -2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 -0.6872 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3458 0.4204 -3.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 2.9498 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 3.4898 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7476 1.7446 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5812 3.3863 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 2.7701 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1376 2.7859 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 4.9560 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6956 5.0714 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4120 4.4116 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3152 3.8637 5.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2295 2.0464 4.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8736 2.2995 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0668 0.9076 3.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9255 0.5088 5.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 -0.6492 6.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4589 1.2097 6.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3767 -0.2610 7.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -0.6685 5.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2737 0.0157 8.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3911 2.3982 9.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 0.0409 8.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1799 0.8555 10.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3189 2.9608 7.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2566 2.3402 8.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0340 -1.4790 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 -0.7646 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1455 -0.4769 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 -0.4051 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0423 1.7346 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9296 -1.1307 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 -0.6375 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9418 2.0473 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1745 -3.4407 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 -3.9787 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9367 -0.9126 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6314 -2.5138 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6585 2.2704 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1045 1.6366 3.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4533 -8.8564 -3.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0330 -9.7386 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
54 55 1 0
55 58 1 0
58 60 1 0
60 62 1 0
62 53 1 0
55 56 1 0
58 59 1 0
60 61 1 0
51 41 1 0
56 57 1 0
62 63 1 0
41 40 1 0
41 42 1 0
44 45 2 0
35 34 1 0
44 46 1 0
43 44 1 0
69 70 1 0
21 20 1 0
70 71 1 0
71 72 1 0
38 39 1 0
30 29 1 0
23 24 1 0
24 25 1 0
80 81 1 0
81 82 1 0
82 84 1 0
84 95 1 0
95 97 1 0
97 80 1 0
25 26 1 0
82 83 1 0
38 37 1 0
97 98 1 0
39 64 1 0
95 96 1 0
64 69 1 0
84 85 1 0
35 37 1 0
26 29 1 0
26 27 1 6
31 74 1 0
23 21 1 6
51 52 1 0
72 73 1 6
42 43 1 0
35 36 1 6
49 50 1 0
19 18 1 0
18 16 1 0
16 11 1 0
11 10 1 0
10 78 1 0
78 19 1 0
16 17 1 0
11 12 1 0
10 9 1 0
78 79 1 0
80 79 1 0
64 65 1 0
39 40 1 0
43 47 1 0
64 66 1 1
31 30 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 91 1 0
91 93 1 0
93 86 1 0
74 75 1 1
93 94 1 0
74 76 1 0
26 28 1 0
89 90 1 0
76 77 1 0
91 92 1 0
101 99 1 0
21 22 2 0
77 23 1 0
66 67 2 0
34 72 1 0
66 68 1 0
99 8 1 0
8 7 1 0
7 6 1 0
6101 1 0
47 48 1 0
101102 1 0
30 23 1 0
99100 1 0
47 49 1 0
6 5 1 0
49 51 1 0
5 4 1 0
34 33 1 0
12 13 1 0
72 74 1 0
13 14 1 0
31 32 2 0
13 15 2 0
32 33 1 0
4 2 1 0
35 69 1 0
2 3 2 0
53 54 1 0
2 1 1 0
53 52 1 0
19 20 1 0
86 85 1 0
8 9 1 0
41145 1 1
43146 1 1
47148 1 6
49150 1 1
51152 1 1
50151 1 0
48149 1 0
30132 1 6
24120 1 0
24121 1 0
25122 1 0
25123 1 0
29130 1 0
29131 1 0
76179 1 0
76180 1 0
77181 1 0
77182 1 0
34136 1 1
32133 1 0
33134 1 0
33135 1 0
69168 1 1
70169 1 0
70170 1 0
71171 1 0
71172 1 0
38142 1 0
38143 1 0
39144 1 1
37140 1 0
37141 1 0
27124 1 0
27125 1 0
27126 1 0
73173 1 0
73174 1 0
73175 1 0
36137 1 0
36138 1 0
36139 1 0
65164 1 0
65165 1 0
65166 1 0
75176 1 0
75177 1 0
75178 1 0
28127 1 0
28128 1 0
28129 1 0
68167 1 0
53153 1 6
55154 1 1
58158 1 1
60160 1 1
62162 1 1
56155 1 0
56156 1 0
59159 1 0
61161 1 0
57157 1 0
63163 1 0
46147 1 0
80184 1 6
82185 1 1
84189 1 1
95199 1 1
97201 1 1
83186 1 0
83187 1 0
83188 1 0
98202 1 0
96200 1 0
19119 1 6
16115 1 6
11111 1 6
10110 1 6
78183 1 1
17116 1 0
17117 1 0
17118 1 0
86190 1 1
89193 1 6
91195 1 1
93197 1 6
94198 1 0
88191 1 0
88192 1 0
90194 1 0
92196 1 0
101205 1 1
99203 1 1
8109 1 6
6108 1 6
102206 1 0
100204 1 0
5106 1 0
5107 1 0
14112 1 0
14113 1 0
14114 1 0
1103 1 0
1104 1 0
1105 1 0
M END
3D SDF for NP0024665 (Segetoside H)
Mrv1652306192118593D
206216 0 0 0 0 999 V2000
-2.5957 -9.3383 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -8.5169 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 -7.3039 1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2061 -9.3171 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5557 -8.6839 -0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4079 -8.8965 -1.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5046 -7.9480 -1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4160 -7.1521 -3.0674 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8799 -5.8278 -2.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7652 -4.9059 -3.9104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6224 -5.3132 -5.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0060 -5.3782 -4.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6429 -6.5717 -4.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0515 -6.4478 -4.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1519 -7.6026 -5.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 -4.2537 -6.2311 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3687 -4.5537 -7.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8541 -2.9651 -5.7385 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 -2.5235 -4.6659 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4438 -1.2142 -4.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8824 -0.1857 -4.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0024665
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C(=O)O[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[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/C68H104O34/c1-25-48(97-55-44(80)37(73)31(72)23-90-55)43(79)47(83)56(91-25)101-53-52(100-57-45(81)39(75)33(95-57)24-89-27(3)70)49(93-28(4)71)26(2)92-60(53)102-62(88)68-19-17-63(5,6)21-30(68)29-11-12-34-64(7)15-14-36(67(10,61(86)87)35(64)13-16-66(34,9)65(29,8)18-20-68)96-59-51(42(78)41(77)50(98-59)54(84)85)99-58-46(82)40(76)38(74)32(22-69)94-58/h11,25-26,30-53,55-60,69,72-83H,12-24H2,1-10H3,(H,84,85)(H,86,87)/t25-,26+,30-,31+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,55-,56-,57-,58-,59+,60-,64+,65+,66+,67-,68-/m0/s1
> <INCHI_KEY>
UPFBFRHMUUDCKD-HHZHQJETSA-N
> <FORMULA>
C68H104O34
> <MOLECULAR_WEIGHT>
1465.546
> <EXACT_MASS>
1464.640900429
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
206
> <JCHEM_AVERAGE_POLARIZABILITY>
150.3007686646703
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-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-carboxy-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-carboxylic acid
> <ALOGPS_LOGP>
0.91
> <JCHEM_LOGP>
-0.7787051133333377
> <ALOGPS_LOGS>
-3.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.120898768707847
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.193776489464092
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7322776248104548
> <JCHEM_POLAR_SURFACE_AREA>
518.0200000000002
> <JCHEM_REFRACTIVITY>
332.99739999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.49e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-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-carboxy-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-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024665 (Segetoside H)
RDKit 3D
206216 0 0 0 0 0 0 0 0999 V2000
-2.5957 -9.3383 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -8.5169 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2061 -9.3171 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5046 -7.9480 -1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7652 -4.9059 -3.9104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6224 -5.3132 -5.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0060 -5.3782 -4.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1519 -7.6026 -5.2520 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0799 2.6320 2.7345 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.1178 5.9524 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5898 4.0301 3.4909 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9145 4.3722 4.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 2.4941 3.3585 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9334 2.0678 2.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1125 2.0017 3.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8494 2.4617 5.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3844 1.4445 5.9366 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9836 1.2526 5.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 0.3283 6.7078 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8963 0.2245 6.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6754 -0.5812 5.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6507 0.7706 8.1610 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9387 1.9783 8.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 0.9916 8.3988 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3463 1.5584 9.7054 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7144 1.9474 7.3558 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1376 2.0382 7.5446 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 0.6662 0.8947 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6515 -0.5749 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 0.5259 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 1.1836 2.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 -0.3967 3.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 0.8942 -0.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5721 -0.2676 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2271 0.2171 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 0.8203 -1.9933 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4905 -0.3802 -2.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 1.6162 -2.3471 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.5509 1.2215 2.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4213 2.0064 2.9378 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.3929 1.8469 4.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4093 -9.1905 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0831 2.7701 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6956 5.0714 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6884 0.0409 8.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1799 0.8555 10.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
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54 55 1 0
55 58 1 0
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60 62 1 0
62 53 1 0
55 56 1 0
58 59 1 0
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51 41 1 0
56 57 1 0
62 63 1 0
41 40 1 0
41 42 1 0
44 45 2 0
35 34 1 0
44 46 1 0
43 44 1 0
69 70 1 0
21 20 1 0
70 71 1 0
71 72 1 0
38 39 1 0
30 29 1 0
23 24 1 0
24 25 1 0
80 81 1 0
81 82 1 0
82 84 1 0
84 95 1 0
95 97 1 0
97 80 1 0
25 26 1 0
82 83 1 0
38 37 1 0
97 98 1 0
39 64 1 0
95 96 1 0
64 69 1 0
84 85 1 0
35 37 1 0
26 29 1 0
26 27 1 6
31 74 1 0
23 21 1 6
51 52 1 0
72 73 1 6
42 43 1 0
35 36 1 6
49 50 1 0
19 18 1 0
18 16 1 0
16 11 1 0
11 10 1 0
10 78 1 0
78 19 1 0
16 17 1 0
11 12 1 0
10 9 1 0
78 79 1 0
80 79 1 0
64 65 1 0
39 40 1 0
43 47 1 0
64 66 1 1
31 30 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 91 1 0
91 93 1 0
93 86 1 0
74 75 1 1
93 94 1 0
74 76 1 0
26 28 1 0
89 90 1 0
76 77 1 0
91 92 1 0
101 99 1 0
21 22 2 0
77 23 1 0
66 67 2 0
34 72 1 0
66 68 1 0
99 8 1 0
8 7 1 0
7 6 1 0
6101 1 0
47 48 1 0
101102 1 0
30 23 1 0
99100 1 0
47 49 1 0
6 5 1 0
49 51 1 0
5 4 1 0
34 33 1 0
12 13 1 0
72 74 1 0
13 14 1 0
31 32 2 0
13 15 2 0
32 33 1 0
4 2 1 0
35 69 1 0
2 3 2 0
53 54 1 0
2 1 1 0
53 52 1 0
19 20 1 0
86 85 1 0
8 9 1 0
41145 1 1
43146 1 1
47148 1 6
49150 1 1
51152 1 1
50151 1 0
48149 1 0
30132 1 6
24120 1 0
24121 1 0
25122 1 0
25123 1 0
29130 1 0
29131 1 0
76179 1 0
76180 1 0
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34136 1 1
32133 1 0
33134 1 0
33135 1 0
69168 1 1
70169 1 0
70170 1 0
71171 1 0
71172 1 0
38142 1 0
38143 1 0
39144 1 1
37140 1 0
37141 1 0
27124 1 0
27125 1 0
27126 1 0
73173 1 0
73174 1 0
73175 1 0
36137 1 0
36138 1 0
36139 1 0
65164 1 0
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28127 1 0
28128 1 0
28129 1 0
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53153 1 6
55154 1 1
58158 1 1
60160 1 1
62162 1 1
56155 1 0
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59159 1 0
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46147 1 0
80184 1 6
82185 1 1
84189 1 1
95199 1 1
97201 1 1
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19119 1 6
16115 1 6
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10110 1 6
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86190 1 1
89193 1 6
91195 1 1
93197 1 6
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88191 1 0
88192 1 0
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92196 1 0
101205 1 1
99203 1 1
8109 1 6
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102206 1 0
100204 1 0
5106 1 0
5107 1 0
14112 1 0
14113 1 0
14114 1 0
1103 1 0
1104 1 0
1105 1 0
M END
PDB for NP0024665 (Segetoside H)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 -2.596 -9.338 2.404 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.942 -8.517 1.335 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.058 -7.304 1.234 0.00 0.00 O+0 HETATM 4 O UNK 0 -1.206 -9.317 0.521 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.556 -8.684 -0.600 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.408 -8.896 -1.855 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.505 -7.948 -1.869 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.416 -7.152 -3.067 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.880 -5.828 -2.799 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.765 -4.906 -3.910 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.622 -5.313 -5.125 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.006 -5.378 -4.699 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.643 -6.572 -4.814 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.051 -6.448 -4.321 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.152 -7.603 -5.252 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.480 -4.254 -6.231 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.369 -4.554 -7.433 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.854 -2.965 -5.739 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.018 -2.523 -4.666 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.444 -1.214 -4.269 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.882 -0.186 -4.963 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.154 -0.326 -5.938 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.316 1.181 -4.388 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.659 1.559 -5.076 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.466 2.495 -6.267 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.819 3.842 -5.858 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.103 4.433 -7.088 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.906 4.840 -5.416 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.804 3.659 -4.696 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.204 2.238 -4.677 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.974 2.157 -3.775 0.00 0.00 C+0 HETATM 32 C UNK 0 0.225 2.554 -4.258 0.00 0.00 C+0 HETATM 33 C UNK 0 1.544 2.464 -3.533 0.00 0.00 C+0 HETATM 34 C UNK 0 1.480 1.844 -2.113 0.00 0.00 C+0 HETATM 35 C UNK 0 2.877 1.394 -1.496 0.00 0.00 C+0 HETATM 36 C UNK 0 3.597 0.339 -2.372 0.00 0.00 C+0 HETATM 37 C UNK 0 3.806 2.642 -1.389 0.00 0.00 C+0 HETATM 38 C UNK 0 5.034 2.438 -0.496 0.00 0.00 C+0 HETATM 39 C UNK 0 4.664 1.965 0.914 0.00 0.00 C+0 HETATM 40 O UNK 0 5.873 1.731 1.643 0.00 0.00 O+0 HETATM 41 C UNK 0 6.080 2.632 2.735 0.00 0.00 C+0 HETATM 42 O UNK 0 6.492 3.888 2.184 0.00 0.00 O+0 HETATM 43 C UNK 0 7.258 4.696 3.094 0.00 0.00 C+0 HETATM 44 C UNK 0 7.554 5.994 2.341 0.00 0.00 C+0 HETATM 45 O UNK 0 8.116 6.973 2.808 0.00 0.00 O+0 HETATM 46 O UNK 0 7.118 5.952 1.053 0.00 0.00 O+0 HETATM 47 C UNK 0 8.590 4.030 3.491 0.00 0.00 C+0 HETATM 48 O UNK 0 8.915 4.372 4.849 0.00 0.00 O+0 HETATM 49 C UNK 0 8.529 2.494 3.358 0.00 0.00 C+0 HETATM 50 O UNK 0 8.933 2.068 2.059 0.00 0.00 O+0 HETATM 51 C UNK 0 7.112 2.002 3.701 0.00 0.00 C+0 HETATM 52 O UNK 0 6.849 2.462 5.042 0.00 0.00 O+0 HETATM 53 C UNK 0 6.384 1.444 5.937 0.00 0.00 C+0 HETATM 54 O UNK 0 4.984 1.253 5.760 0.00 0.00 O+0 HETATM 55 C UNK 0 4.405 0.328 6.708 0.00 0.00 C+0 HETATM 56 C UNK 0 2.896 0.225 6.431 0.00 0.00 C+0 HETATM 57 O UNK 0 2.675 -0.581 5.267 0.00 0.00 O+0 HETATM 58 C UNK 0 4.651 0.771 8.161 0.00 0.00 C+0 HETATM 59 O UNK 0 3.939 1.978 8.455 0.00 0.00 O+0 HETATM 60 C UNK 0 6.142 0.992 8.399 0.00 0.00 C+0 HETATM 61 O UNK 0 6.346 1.558 9.705 0.00 0.00 O+0 HETATM 62 C UNK 0 6.714 1.947 7.356 0.00 0.00 C+0 HETATM 63 O UNK 0 8.138 2.038 7.545 0.00 0.00 O+0 HETATM 64 C UNK 0 3.818 0.666 0.895 0.00 0.00 C+0 HETATM 65 C UNK 0 4.652 -0.575 0.518 0.00 0.00 C+0 HETATM 66 C UNK 0 3.289 0.526 2.330 0.00 0.00 C+0 HETATM 67 O UNK 0 2.372 1.184 2.811 0.00 0.00 O+0 HETATM 68 O UNK 0 3.930 -0.397 3.067 0.00 0.00 O+0 HETATM 69 C UNK 0 2.580 0.894 -0.036 0.00 0.00 C+0 HETATM 70 C UNK 0 1.572 -0.268 -0.030 0.00 0.00 C+0 HETATM 71 C UNK 0 0.227 0.217 -0.565 0.00 0.00 C+0 HETATM 72 C UNK 0 0.289 0.820 -1.993 0.00 0.00 C+0 HETATM 73 C UNK 0 0.491 -0.380 -2.977 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.082 1.616 -2.347 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.317 2.872 -1.449 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.306 0.695 -2.113 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.566 1.092 -2.868 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.143 -3.477 -3.449 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.225 -3.074 -2.413 0.00 0.00 O+0 HETATM 80 C UNK 0 -2.762 -3.247 -1.092 0.00 0.00 C+0 HETATM 81 O UNK 0 -3.248 -1.984 -0.645 0.00 0.00 O+0 HETATM 82 C UNK 0 -3.780 -1.972 0.685 0.00 0.00 C+0 HETATM 83 C UNK 0 -5.165 -2.619 0.705 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.808 -2.553 1.744 0.00 0.00 C+0 HETATM 85 O UNK 0 -1.734 -1.627 2.024 0.00 0.00 O+0 HETATM 86 C UNK 0 -1.945 -0.873 3.225 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.974 0.104 3.055 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.551 1.222 2.263 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.421 2.006 2.938 0.00 0.00 C+0 HETATM 90 O UNK 0 -1.912 3.255 3.444 0.00 0.00 O+0 HETATM 91 C UNK 0 -0.820 1.217 4.099 0.00 0.00 C+0 HETATM 92 O UNK 0 0.393 1.847 4.535 0.00 0.00 O+0 HETATM 93 C UNK 0 -0.603 -0.243 3.698 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.041 -0.963 4.822 0.00 0.00 O+0 HETATM 95 C UNK 0 -2.166 -3.866 1.270 0.00 0.00 C+0 HETATM 96 O UNK 0 -3.137 -4.917 1.368 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.640 -3.759 -0.167 0.00 0.00 C+0 HETATM 98 O UNK 0 -1.140 -5.042 -0.590 0.00 0.00 O+0 HETATM 99 C UNK 0 -0.953 -7.247 -3.517 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.778 -7.022 -4.918 0.00 0.00 O+0 HETATM 101 C UNK 0 -0.622 -8.679 -3.145 0.00 0.00 C+0 HETATM 102 O UNK 0 -1.086 -9.540 -4.204 0.00 0.00 O+0 HETATM 103 H UNK 0 -3.246 -10.089 1.948 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.207 -8.689 3.037 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.833 -9.815 3.024 0.00 0.00 H+0 HETATM 106 H UNK 0 0.409 -9.191 -0.706 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.358 -7.625 -0.406 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.858 -9.896 -1.828 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.081 -7.620 -3.796 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.708 -4.865 -4.196 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.289 -6.276 -5.524 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.556 -7.413 -4.419 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.050 -6.161 -3.266 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.590 -5.710 -4.920 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.438 -4.210 -6.574 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.431 -4.500 -7.170 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.155 -5.543 -7.848 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.207 -3.806 -8.217 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.968 -2.493 -4.988 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.334 2.047 -4.361 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.188 0.659 -5.415 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.845 1.981 -7.013 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.433 2.671 -6.755 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.673 5.416 -6.864 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.287 3.784 -7.424 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.797 4.557 -7.926 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.464 5.800 -5.125 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.619 5.034 -6.225 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.473 4.461 -4.559 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.296 3.856 -3.735 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.011 4.415 -4.775 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.832 2.059 -5.697 0.00 0.00 H+0 HETATM 133 H UNK 0 0.289 2.941 -5.274 0.00 0.00 H+0 HETATM 134 H UNK 0 1.967 3.474 -3.466 0.00 0.00 H+0 HETATM 135 H UNK 0 2.214 1.896 -4.184 0.00 0.00 H+0 HETATM 136 H UNK 0 1.199 2.683 -1.463 0.00 0.00 H+0 HETATM 137 H UNK 0 4.685 0.441 -2.336 0.00 0.00 H+0 HETATM 138 H UNK 0 3.378 -0.687 -2.074 0.00 0.00 H+0 HETATM 139 H UNK 0 3.346 0.420 -3.430 0.00 0.00 H+0 HETATM 140 H UNK 0 4.142 2.950 -2.387 0.00 0.00 H+0 HETATM 141 H UNK 0 3.239 3.490 -0.983 0.00 0.00 H+0 HETATM 142 H UNK 0 5.748 1.745 -0.955 0.00 0.00 H+0 HETATM 143 H UNK 0 5.581 3.386 -0.424 0.00 0.00 H+0 HETATM 144 H UNK 0 4.083 2.770 1.387 0.00 0.00 H+0 HETATM 145 H UNK 0 5.138 2.786 3.275 0.00 0.00 H+0 HETATM 146 H UNK 0 6.628 4.956 3.953 0.00 0.00 H+0 HETATM 147 H UNK 0 6.696 5.071 0.913 0.00 0.00 H+0 HETATM 148 H UNK 0 9.412 4.412 2.874 0.00 0.00 H+0 HETATM 149 H UNK 0 8.315 3.864 5.435 0.00 0.00 H+0 HETATM 150 H UNK 0 9.229 2.046 4.075 0.00 0.00 H+0 HETATM 151 H UNK 0 9.874 2.300 1.953 0.00 0.00 H+0 HETATM 152 H UNK 0 7.067 0.908 3.634 0.00 0.00 H+0 HETATM 153 H UNK 0 6.926 0.509 5.744 0.00 0.00 H+0 HETATM 154 H UNK 0 4.872 -0.649 6.531 0.00 0.00 H+0 HETATM 155 H UNK 0 2.459 1.210 6.245 0.00 0.00 H+0 HETATM 156 H UNK 0 2.377 -0.261 7.263 0.00 0.00 H+0 HETATM 157 H UNK 0 1.695 -0.669 5.180 0.00 0.00 H+0 HETATM 158 H UNK 0 4.274 0.016 8.861 0.00 0.00 H+0 HETATM 159 H UNK 0 4.391 2.398 9.214 0.00 0.00 H+0 HETATM 160 H UNK 0 6.688 0.041 8.369 0.00 0.00 H+0 HETATM 161 H UNK 0 6.180 0.856 10.360 0.00 0.00 H+0 HETATM 162 H UNK 0 6.319 2.961 7.500 0.00 0.00 H+0 HETATM 163 H UNK 0 8.257 2.340 8.467 0.00 0.00 H+0 HETATM 164 H UNK 0 4.034 -1.479 0.495 0.00 0.00 H+0 HETATM 165 H UNK 0 5.455 -0.765 1.239 0.00 0.00 H+0 HETATM 166 H UNK 0 5.146 -0.477 -0.449 0.00 0.00 H+0 HETATM 167 H UNK 0 3.490 -0.405 3.958 0.00 0.00 H+0 HETATM 168 H UNK 0 2.042 1.735 0.435 0.00 0.00 H+0 HETATM 169 H UNK 0 1.930 -1.131 -0.597 0.00 0.00 H+0 HETATM 170 H UNK 0 1.410 -0.638 0.987 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.150 0.959 0.143 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.481 -0.619 -0.531 0.00 0.00 H+0 HETATM 173 H UNK 0 1.393 -0.950 -2.761 0.00 0.00 H+0 HETATM 174 H UNK 0 0.558 -0.077 -4.025 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.319 -1.111 -2.911 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.597 3.675 -1.635 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.302 3.316 -1.629 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.279 2.633 -0.383 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.074 -0.335 -2.373 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.548 0.667 -1.043 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.942 2.047 -2.482 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.356 0.363 -2.643 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.175 -3.441 -3.074 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.577 -3.979 -1.115 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.937 -0.913 0.906 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.813 -2.139 -0.037 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.631 -2.514 1.690 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.140 -3.681 0.450 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.371 -2.755 2.664 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.283 -1.560 4.011 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.224 0.847 1.289 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.426 1.857 2.093 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.659 2.270 2.197 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.193 3.619 3.998 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.484 1.266 4.971 0.00 0.00 H+0 HETATM 196 H UNK 0 1.105 1.637 3.887 0.00 0.00 H+0 HETATM 197 H UNK 0 0.150 -0.317 2.908 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.655 -0.835 5.571 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.339 -4.139 1.936 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.640 -5.763 1.268 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.793 -3.064 -0.198 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.923 -5.568 -0.855 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.332 -6.536 -2.962 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.757 -7.911 -5.332 0.00 0.00 H+0 HETATM 205 H UNK 0 0.453 -8.856 -3.054 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.033 -9.739 -4.069 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 4 106 107 CONECT 6 7 101 5 108 CONECT 7 8 6 CONECT 8 99 7 9 109 CONECT 9 10 8 CONECT 10 11 78 9 110 CONECT 11 16 10 12 111 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 112 113 114 CONECT 15 13 CONECT 16 18 11 17 115 CONECT 17 16 116 117 118 CONECT 18 19 16 CONECT 19 18 78 20 119 CONECT 20 21 19 CONECT 21 20 23 22 CONECT 22 21 CONECT 23 24 21 77 30 CONECT 24 23 25 120 121 CONECT 25 24 26 122 123 CONECT 26 25 29 27 28 CONECT 27 26 124 125 126 CONECT 28 26 127 128 129 CONECT 29 30 26 130 131 CONECT 30 29 31 23 132 CONECT 31 74 30 32 CONECT 32 31 33 133 CONECT 33 34 32 134 135 CONECT 34 35 72 33 136 CONECT 35 34 37 36 69 CONECT 36 35 137 138 139 CONECT 37 38 35 140 141 CONECT 38 39 37 142 143 CONECT 39 38 64 40 144 CONECT 40 41 39 CONECT 41 51 40 42 145 CONECT 42 41 43 CONECT 43 44 42 47 146 CONECT 44 45 46 43 CONECT 45 44 CONECT 46 44 147 CONECT 47 43 48 49 148 CONECT 48 47 149 CONECT 49 50 47 51 150 CONECT 50 49 151 CONECT 51 41 52 49 152 CONECT 52 51 53 CONECT 53 62 54 52 153 CONECT 54 55 53 CONECT 55 54 58 56 154 CONECT 56 55 57 155 156 CONECT 57 56 157 CONECT 58 55 60 59 158 CONECT 59 58 159 CONECT 60 58 62 61 160 CONECT 61 60 161 CONECT 62 60 53 63 162 CONECT 63 62 163 CONECT 64 39 69 65 66 CONECT 65 64 164 165 166 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 167 CONECT 69 70 64 35 168 CONECT 70 69 71 169 170 CONECT 71 70 72 171 172 CONECT 72 71 73 34 74 CONECT 73 72 173 174 175 CONECT 74 31 75 76 72 CONECT 75 74 176 177 178 CONECT 76 74 77 179 180 CONECT 77 76 23 181 182 CONECT 78 10 19 79 183 CONECT 79 78 80 CONECT 80 81 97 79 184 CONECT 81 80 82 CONECT 82 81 84 83 185 CONECT 83 82 186 187 188 CONECT 84 82 95 85 189 CONECT 85 84 86 CONECT 86 87 93 85 190 CONECT 87 86 88 CONECT 88 87 89 191 192 CONECT 89 88 91 90 193 CONECT 90 89 194 CONECT 91 89 93 92 195 CONECT 92 91 196 CONECT 93 91 86 94 197 CONECT 94 93 198 CONECT 95 84 97 96 199 CONECT 96 95 200 CONECT 97 95 80 98 201 CONECT 98 97 202 CONECT 99 101 8 100 203 CONECT 100 99 204 CONECT 101 99 6 102 205 CONECT 102 101 206 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 5 CONECT 107 5 CONECT 108 6 CONECT 109 8 CONECT 110 10 CONECT 111 11 CONECT 112 14 CONECT 113 14 CONECT 114 14 CONECT 115 16 CONECT 116 17 CONECT 117 17 CONECT 118 17 CONECT 119 19 CONECT 120 24 CONECT 121 24 CONECT 122 25 CONECT 123 25 CONECT 124 27 CONECT 125 27 CONECT 126 27 CONECT 127 28 CONECT 128 28 CONECT 129 28 CONECT 130 29 CONECT 131 29 CONECT 132 30 CONECT 133 32 CONECT 134 33 CONECT 135 33 CONECT 136 34 CONECT 137 36 CONECT 138 36 CONECT 139 36 CONECT 140 37 CONECT 141 37 CONECT 142 38 CONECT 143 38 CONECT 144 39 CONECT 145 41 CONECT 146 43 CONECT 147 46 CONECT 148 47 CONECT 149 48 CONECT 150 49 CONECT 151 50 CONECT 152 51 CONECT 153 53 CONECT 154 55 CONECT 155 56 CONECT 156 56 CONECT 157 57 CONECT 158 58 CONECT 159 59 CONECT 160 60 CONECT 161 61 CONECT 162 62 CONECT 163 63 CONECT 164 65 CONECT 165 65 CONECT 166 65 CONECT 167 68 CONECT 168 69 CONECT 169 70 CONECT 170 70 CONECT 171 71 CONECT 172 71 CONECT 173 73 CONECT 174 73 CONECT 175 73 CONECT 176 75 CONECT 177 75 CONECT 178 75 CONECT 179 76 CONECT 180 76 CONECT 181 77 CONECT 182 77 CONECT 183 78 CONECT 184 80 CONECT 185 82 CONECT 186 83 CONECT 187 83 CONECT 188 83 CONECT 189 84 CONECT 190 86 CONECT 191 88 CONECT 192 88 CONECT 193 89 CONECT 194 90 CONECT 195 91 CONECT 196 92 CONECT 197 93 CONECT 198 94 CONECT 199 95 CONECT 200 96 CONECT 201 97 CONECT 202 98 CONECT 203 99 CONECT 204 100 CONECT 205 101 CONECT 206 102 MASTER 0 0 0 0 0 0 0 0 206 0 432 0 END SMILES for NP0024665 (Segetoside H)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C(=O)O[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[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 NP0024665 (Segetoside H)InChI=1S/C68H104O34/c1-25-48(97-55-44(80)37(73)31(72)23-90-55)43(79)47(83)56(91-25)101-53-52(100-57-45(81)39(75)33(95-57)24-89-27(3)70)49(93-28(4)71)26(2)92-60(53)102-62(88)68-19-17-63(5,6)21-30(68)29-11-12-34-64(7)15-14-36(67(10,61(86)87)35(64)13-16-66(34,9)65(29,8)18-20-68)96-59-51(42(78)41(77)50(98-59)54(84)85)99-58-46(82)40(76)38(74)32(22-69)94-58/h11,25-26,30-53,55-60,69,72-83H,12-24H2,1-10H3,(H,84,85)(H,86,87)/t25-,26+,30-,31+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,55-,56-,57-,58-,59+,60-,64+,65+,66+,67-,68-/m0/s1 3D Structure for NP0024665 (Segetoside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H104O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1465.5460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1464.64090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-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-carboxy-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-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-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-carboxy-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-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C(=O)O[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[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/C68H104O34/c1-25-48(97-55-44(80)37(73)31(72)23-90-55)43(79)47(83)56(91-25)101-53-52(100-57-45(81)39(75)33(95-57)24-89-27(3)70)49(93-28(4)71)26(2)92-60(53)102-62(88)68-19-17-63(5,6)21-30(68)29-11-12-34-64(7)15-14-36(67(10,61(86)87)35(64)13-16-66(34,9)65(29,8)18-20-68)96-59-51(42(78)41(77)50(98-59)54(84)85)99-58-46(82)40(76)38(74)32(22-69)94-58/h11,25-26,30-53,55-60,69,72-83H,12-24H2,1-10H3,(H,84,85)(H,86,87)/t25-,26+,30-,31+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49-,50-,51+,52-,53+,55-,56-,57-,58-,59+,60-,64+,65+,66+,67-,68-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UPFBFRHMUUDCKD-HHZHQJETSA-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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