Showing NP-Card for Sinocrassuloside IX (NP0026809)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:36:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026809 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sinocrassuloside IX | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sinocrassuloside IX is found in Sinocradssula asclepiadea and Sinocrassula asclepiadea FRANCH. Sinocrassuloside IX was first documented in 2004 (Zhao, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0026809 (Sinocrassuloside IX)
Mrv1652306192120363D
207217 0 0 0 0 999 V2000
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27136 1 0 0 0 0
27137 1 0 0 0 0
75180 1 0 0 0 0
75181 1 0 0 0 0
75182 1 0 0 0 0
97201 1 0 0 0 0
96200 1 6 0 0 0
93197 1 1 0 0 0
95198 1 0 0 0 0
95199 1 0 0 0 0
100204 1 6 0 0 0
101205 1 0 0 0 0
98202 1 1 0 0 0
99203 1 0 0 0 0
42148 1 0 0 0 0
43149 1 0 0 0 0
45150 1 0 0 0 0
46151 1 0 0 0 0
50155 1 0 0 0 0
51156 1 0 0 0 0
49152 1 0 0 0 0
49153 1 0 0 0 0
49154 1 0 0 0 0
55158 1 0 0 0 0
55159 1 0 0 0 0
55160 1 0 0 0 0
1104 1 0 0 0 0
1105 1 0 0 0 0
1106 1 0 0 0 0
M END
3D MOL for NP0026809 (Sinocrassuloside IX)
RDKit 3D
207217 0 0 0 0 0 0 0 0999 V2000
5.1913 -7.1597 -5.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -6.7178 -4.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 -5.4117 -4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.4169 -5.0386 -2.8420 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0756 -3.6497 -2.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 -3.1862 -1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6197 -1.8007 -1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -1.4888 -1.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2135 -1.8716 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8406 -1.4483 -1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7251 0.0642 -1.9181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7484 0.8568 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 0.4257 -2.8722 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7994 1.8777 -3.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 2.0718 -4.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 1.7122 -3.4269 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.6179 0.2965 -2.7424 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.4273 1.1370 3.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2628 -2.0315 -1.0809 C 0 0 2 0 0 0 0 0 0 0 0 0
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-10.5243 -1.1717 -0.8790 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6945 0.2883 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1881 -0.0100 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5512 3.8090 -4.2685 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.7645 0.7203 -5.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3391 0.0277 -2.3546 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8755 0.8976 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3185 0.1633 -3.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1205 1.0849 -3.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3278 -3.3099 -0.6921 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1930 -3.0071 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5257 -1.6506 1.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9490 -1.5851 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4012 -0.2617 1.5331 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9358 -0.2855 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3974 -1.1010 2.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7755 0.1960 2.8669 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1451 -0.6429 3.9753 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2518 0.1352 2.7653 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6576 0.4191 4.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7864 -1.2512 2.3116 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3605 -1.2087 2.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8345 -4.7475 -0.7845 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2130 -4.7456 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4394 -5.4915 0.8316 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4877 -6.8749 0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7773 -7.6908 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1322 -7.3397 2.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3643 -8.1200 3.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1748 -5.8529 2.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4975 -5.5185 3.0524 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7842 -4.9990 1.4008 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7126 -3.6184 1.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7853 -5.3062 -2.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0447 -6.7153 -2.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 -7.0585 -6.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 -6.6014 -6.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9152 -8.2174 -5.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6199 -5.6297 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 -3.7518 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -2.0687 -2.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1977 -2.9586 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 -1.4674 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 -1.7213 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6195 -2.0516 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2508 1.0521 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 1.8216 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 0.3214 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7744 -0.1963 -3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 2.6050 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 2.1152 -4.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4763 3.1078 -4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6195 1.4478 -5.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9280 0.2184 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4488 5.7200 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6290 5.0005 3.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2576 3.0318 3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3414 2.9695 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4563 -0.1163 5.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7493 1.9653 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9506 0.7422 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 0.6762 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 -0.6037 -4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0697 -2.6404 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2236 -0.9849 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1030 0.4200 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3267 0.7243 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3598 -0.6849 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2343 -2.0343 2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0974 1.2116 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1098 -0.8160 3.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 0.8979 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2635 0.0089 4.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9659 -1.9962 3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0124 -0.7779 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.0450 -3.1997 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5863 -4.8591 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8046 -6.8385 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
17 18 1 1
22 72 1 0
85 87 1 0
85 82 1 0
82 81 1 0
81 80 1 0
22 23 1 0
72 71 1 0
71 69 1 0
69 30 1 0
23 30 1 0
85 86 1 0
87 88 1 0
65 63 1 0
65 67 1 0
59 67 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
59 60 1 0
25 26 1 6
60 61 1 0
30 31 1 1
61 63 1 0
23129 1 1
59 58 1 0
31 33 1 0
31 32 2 0
65 66 1 0
89 90 1 0
102 91 1 0
91 78 1 0
7 78 1 0
10 11 1 0
52 57 1 0
52 38 1 0
36 38 1 0
36 35 1 0
35 34 1 0
34 57 1 0
36 37 1 0
38 39 1 0
9 74 1 0
76183 1 0
74 14 1 0
76 77 2 0
12 11 1 0
69 70 1 0
12 14 1 0
25 27 1 0
10 9 1 0
9 8 1 0
7 6 1 0
74 75 1 0
6 5 1 0
3 4 2 0
5102 1 0
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
7 8 1 0
98 96 1 0
98100 1 0
93100 1 0
93 94 1 0
94 95 1 0
95 96 1 0
93 92 1 0
100101 1 0
98 99 1 0
78 79 1 0
52 53 1 0
91 92 1 0
39 40 1 0
19 20 1 0
40 42 1 0
17 72 1 0
40 41 2 0
22 21 2 0
42 43 2 0
21 20 1 0
43 44 1 0
44 45 2 0
12 13 1 1
45 46 1 0
3 2 1 0
46 47 2 0
74 76 1 6
47 50 1 0
50 51 2 0
51 44 1 0
14117 1 6
47 48 1 0
83 84 1 0
48 49 1 0
72 73 1 6
53 54 1 0
89 80 1 0
54 55 1 0
19125 1 6
54 56 2 0
89 87 1 0
2 1 1 0
82 83 1 0
80 79 1 0
102103 1 0
5 3 1 0
63 64 1 0
61 62 1 0
67 68 1 0
34 33 1 0
57 58 1 0
96 97 1 0
80185 1 6
85190 1 1
86191 1 0
87192 1 6
88193 1 0
89194 1 1
90195 1 0
83187 1 0
83188 1 0
82186 1 6
84189 1 0
103207 1 0
102206 1 6
7108 1 1
5107 1 1
78184 1 6
91196 1 1
68172 1 0
64168 1 0
63167 1 1
59162 1 1
62164 1 0
62165 1 0
62166 1 0
61163 1 6
67171 1 6
65169 1 6
66170 1 0
10110 1 0
10111 1 0
9109 1 6
11112 1 0
11113 1 0
15118 1 0
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16120 1 0
16121 1 0
21128 1 0
20126 1 0
20127 1 0
13114 1 0
13115 1 0
13116 1 0
73177 1 0
73178 1 0
73179 1 0
18122 1 0
18123 1 0
18124 1 0
71175 1 0
71176 1 0
69173 1 1
29140 1 0
29141 1 0
28138 1 0
28139 1 0
24130 1 0
24131 1 0
26132 1 0
26133 1 0
26134 1 0
57161 1 1
36143 1 6
37144 1 0
37145 1 0
37146 1 0
34142 1 6
38147 1 1
52157 1 6
70174 1 0
27135 1 0
27136 1 0
27137 1 0
75180 1 0
75181 1 0
75182 1 0
97201 1 0
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93197 1 1
95198 1 0
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101205 1 0
98202 1 1
99203 1 0
42148 1 0
43149 1 0
45150 1 0
46151 1 0
50155 1 0
51156 1 0
49152 1 0
49153 1 0
49154 1 0
55158 1 0
55159 1 0
55160 1 0
1104 1 0
1105 1 0
1106 1 0
M END
3D SDF for NP0026809 (Sinocrassuloside IX)
Mrv1652306192120363D
207217 0 0 0 0 999 V2000
5.1913 -7.1597 -5.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -6.7178 -4.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 -5.4117 -4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7845 -4.6441 -5.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4169 -5.0386 -2.8420 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0756 -3.6497 -2.7491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9707 -3.1862 -1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6197 -1.8007 -1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3481 -1.4888 -1.9960 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2135 -1.8716 -1.0420 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8406 -1.4483 -1.5642 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7251 0.0642 -1.9181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7484 0.8568 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9176 0.4257 -2.8722 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7994 1.8777 -3.3798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5099 2.0718 -4.1870 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8028 1.7122 -3.4269 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0305 2.8224 -2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0026809
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C7=C([H])C([H])=C(OC([H])([H])[H])C([H])=C7[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@@]3(C([H])=O)C([H])([H])[H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]([H])(O[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[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H104O31/c1-31-45(79)48(82)51(85)62(93-31)102-59-57(95-33(3)75)54(98-44(78)19-14-34-12-15-35(90-10)16-13-34)32(2)94-64(59)103-66(89)72-25-24-67(4,5)26-37(72)36-17-18-41-68(6)22-21-43(69(7,30-74)40(68)20-23-70(41,8)71(36,9)27-42(72)77)97-65-58(101-63-52(86)49(83)47(81)39(28-73)96-63)55(53(87)56(100-65)60(88)91-11)99-61-50(84)46(80)38(76)29-92-61/h12-17,19,30-32,37-43,45-59,61-65,73,76-77,79-87H,18,20-29H2,1-11H3/b19-14-/t31-,32+,37-,38-,39+,40+,41+,42+,43-,45-,46+,47-,48+,49-,50-,51+,52+,53+,54-,55+,56+,57-,58-,59+,61+,62-,63-,64-,65-,68-,69-,70+,71+,72+/m0/s1
> <INCHI_KEY>
BSBLUWUARJWRAR-JAGIYBRCSA-N
> <FORMULA>
C72H104O31
> <MOLECULAR_WEIGHT>
1465.593
> <EXACT_MASS>
1464.656156569
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
207
> <JCHEM_AVERAGE_POLARIZABILITY>
150.80164311876138
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2R,3R,4R,5S,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4-(acetyloxy)-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
2.28
> <JCHEM_LOGP>
1.5533563689999978
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.17628896351618
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.744452695962186
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760377
> <JCHEM_POLAR_SURFACE_AREA>
457.33000000000015
> <JCHEM_REFRACTIVITY>
348.7851999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3R,4R,5S,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4-(acetyloxy)-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026809 (Sinocrassuloside IX)
RDKit 3D
207217 0 0 0 0 0 0 0 0999 V2000
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6.2518 0.1352 2.7653 C 0 0 2 0 0 0 0 0 0 0 0 0
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17 18 1 1
22 72 1 0
85 87 1 0
85 82 1 0
82 81 1 0
81 80 1 0
22 23 1 0
72 71 1 0
71 69 1 0
69 30 1 0
23 30 1 0
85 86 1 0
87 88 1 0
65 63 1 0
65 67 1 0
59 67 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
59 60 1 0
25 26 1 6
60 61 1 0
30 31 1 1
61 63 1 0
23129 1 1
59 58 1 0
31 33 1 0
31 32 2 0
65 66 1 0
89 90 1 0
102 91 1 0
91 78 1 0
7 78 1 0
10 11 1 0
52 57 1 0
52 38 1 0
36 38 1 0
36 35 1 0
35 34 1 0
34 57 1 0
36 37 1 0
38 39 1 0
9 74 1 0
76183 1 0
74 14 1 0
76 77 2 0
12 11 1 0
69 70 1 0
12 14 1 0
25 27 1 0
10 9 1 0
9 8 1 0
7 6 1 0
74 75 1 0
6 5 1 0
3 4 2 0
5102 1 0
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
7 8 1 0
98 96 1 0
98100 1 0
93100 1 0
93 94 1 0
94 95 1 0
95 96 1 0
93 92 1 0
100101 1 0
98 99 1 0
78 79 1 0
52 53 1 0
91 92 1 0
39 40 1 0
19 20 1 0
40 42 1 0
17 72 1 0
40 41 2 0
22 21 2 0
42 43 2 0
21 20 1 0
43 44 1 0
44 45 2 0
12 13 1 1
45 46 1 0
3 2 1 0
46 47 2 0
74 76 1 6
47 50 1 0
50 51 2 0
51 44 1 0
14117 1 6
47 48 1 0
83 84 1 0
48 49 1 0
72 73 1 6
53 54 1 0
89 80 1 0
54 55 1 0
19125 1 6
54 56 2 0
89 87 1 0
2 1 1 0
82 83 1 0
80 79 1 0
102103 1 0
5 3 1 0
63 64 1 0
61 62 1 0
67 68 1 0
34 33 1 0
57 58 1 0
96 97 1 0
80185 1 6
85190 1 1
86191 1 0
87192 1 6
88193 1 0
89194 1 1
90195 1 0
83187 1 0
83188 1 0
82186 1 6
84189 1 0
103207 1 0
102206 1 6
7108 1 1
5107 1 1
78184 1 6
91196 1 1
68172 1 0
64168 1 0
63167 1 1
59162 1 1
62164 1 0
62165 1 0
62166 1 0
61163 1 6
67171 1 6
65169 1 6
66170 1 0
10110 1 0
10111 1 0
9109 1 6
11112 1 0
11113 1 0
15118 1 0
15119 1 0
16120 1 0
16121 1 0
21128 1 0
20126 1 0
20127 1 0
13114 1 0
13115 1 0
13116 1 0
73177 1 0
73178 1 0
73179 1 0
18122 1 0
18123 1 0
18124 1 0
71175 1 0
71176 1 0
69173 1 1
29140 1 0
29141 1 0
28138 1 0
28139 1 0
24130 1 0
24131 1 0
26132 1 0
26133 1 0
26134 1 0
57161 1 1
36143 1 6
37144 1 0
37145 1 0
37146 1 0
34142 1 6
38147 1 1
52157 1 6
70174 1 0
27135 1 0
27136 1 0
27137 1 0
75180 1 0
75181 1 0
75182 1 0
97201 1 0
96200 1 6
93197 1 1
95198 1 0
95199 1 0
100204 1 6
101205 1 0
98202 1 1
99203 1 0
42148 1 0
43149 1 0
45150 1 0
46151 1 0
50155 1 0
51156 1 0
49152 1 0
49153 1 0
49154 1 0
55158 1 0
55159 1 0
55160 1 0
1104 1 0
1105 1 0
1106 1 0
M END
PDB for NP0026809 (Sinocrassuloside IX)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 5.191 -7.160 -5.857 0.00 0.00 C+0 HETATM 2 O UNK 0 5.126 -6.718 -4.502 0.00 0.00 O+0 HETATM 3 C UNK 0 5.478 -5.412 -4.323 0.00 0.00 C+0 HETATM 4 O UNK 0 5.785 -4.644 -5.228 0.00 0.00 O+0 HETATM 5 C UNK 0 5.417 -5.039 -2.842 0.00 0.00 C+0 HETATM 6 O UNK 0 5.076 -3.650 -2.749 0.00 0.00 O+0 HETATM 7 C UNK 0 4.971 -3.186 -1.410 0.00 0.00 C+0 HETATM 8 O UNK 0 4.620 -1.801 -1.420 0.00 0.00 O+0 HETATM 9 C UNK 0 3.348 -1.489 -1.996 0.00 0.00 C+0 HETATM 10 C UNK 0 2.213 -1.872 -1.042 0.00 0.00 C+0 HETATM 11 C UNK 0 0.841 -1.448 -1.564 0.00 0.00 C+0 HETATM 12 C UNK 0 0.725 0.064 -1.918 0.00 0.00 C+0 HETATM 13 C UNK 0 0.748 0.857 -0.586 0.00 0.00 C+0 HETATM 14 C UNK 0 1.918 0.426 -2.872 0.00 0.00 C+0 HETATM 15 C UNK 0 1.799 1.878 -3.380 0.00 0.00 C+0 HETATM 16 C UNK 0 0.510 2.072 -4.187 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.803 1.712 -3.427 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.030 2.822 -2.368 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.618 0.297 -2.742 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.893 -0.164 -2.006 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.176 0.238 -2.659 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.309 1.049 -3.725 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.717 1.488 -4.144 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.158 0.869 -5.486 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.656 1.110 -5.801 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.860 0.994 -7.324 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.528 0.037 -5.125 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.105 2.509 -5.317 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.929 3.482 -5.203 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.901 3.043 -4.118 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.465 3.427 -2.727 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.510 4.035 -2.534 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.633 2.999 -1.743 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.970 3.328 -0.387 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.777 3.850 0.207 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.912 4.131 1.603 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.610 4.782 2.058 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.200 2.828 2.362 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.103 1.918 2.093 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.785 1.026 3.057 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.365 0.838 4.111 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.533 0.366 2.644 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.365 -0.947 2.428 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.371 -2.008 2.528 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.113 -2.233 3.690 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.047 -3.275 3.753 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.233 -4.119 2.660 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.116 -5.160 2.585 0.00 0.00 O+0 HETATM 49 C UNK 0 -5.904 -5.415 3.742 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.468 -3.918 1.510 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.545 -2.871 1.441 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.525 2.259 1.831 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.837 1.015 2.492 0.00 0.00 O+0 HETATM 54 C UNK 0 -6.427 1.137 3.714 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.717 -0.215 4.288 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.668 2.197 4.275 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.470 2.035 0.308 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.798 1.761 -0.183 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.151 0.377 -0.211 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.564 -0.237 -1.356 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.823 -1.643 -1.466 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.795 -2.432 -0.663 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.263 -2.031 -1.081 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.770 -3.067 -1.935 0.00 0.00 O+0 HETATM 65 C UNK 0 -9.170 -0.808 -1.204 0.00 0.00 C+0 HETATM 66 O UNK 0 -10.524 -1.172 -0.879 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.694 0.288 -0.250 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.188 -0.010 1.076 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.551 3.809 -4.269 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.727 5.087 -4.896 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.475 3.030 -5.042 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.088 1.642 -4.442 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.765 0.720 -5.659 0.00 0.00 C+0 HETATM 74 C UNK 0 3.339 0.028 -2.355 0.00 0.00 C+0 HETATM 75 C UNK 0 3.876 0.898 -1.202 0.00 0.00 C+0 HETATM 76 C UNK 0 4.319 0.163 -3.531 0.00 0.00 C+0 HETATM 77 O UNK 0 5.120 1.085 -3.666 0.00 0.00 O+0 HETATM 78 C UNK 0 6.328 -3.310 -0.692 0.00 0.00 C+0 HETATM 79 O UNK 0 6.193 -3.007 0.710 0.00 0.00 O+0 HETATM 80 C UNK 0 6.526 -1.651 1.020 0.00 0.00 C+0 HETATM 81 O UNK 0 7.949 -1.585 1.187 0.00 0.00 O+0 HETATM 82 C UNK 0 8.401 -0.262 1.533 0.00 0.00 C+0 HETATM 83 C UNK 0 9.936 -0.286 1.594 0.00 0.00 C+0 HETATM 84 O UNK 0 10.397 -1.101 2.674 0.00 0.00 O+0 HETATM 85 C UNK 0 7.776 0.196 2.867 0.00 0.00 C+0 HETATM 86 O UNK 0 8.145 -0.643 3.975 0.00 0.00 O+0 HETATM 87 C UNK 0 6.252 0.135 2.765 0.00 0.00 C+0 HETATM 88 O UNK 0 5.658 0.419 4.043 0.00 0.00 O+0 HETATM 89 C UNK 0 5.786 -1.251 2.312 0.00 0.00 C+0 HETATM 90 O UNK 0 4.361 -1.209 2.116 0.00 0.00 O+0 HETATM 91 C UNK 0 6.835 -4.747 -0.785 0.00 0.00 C+0 HETATM 92 O UNK 0 8.213 -4.746 -0.364 0.00 0.00 O+0 HETATM 93 C UNK 0 8.439 -5.492 0.832 0.00 0.00 C+0 HETATM 94 O UNK 0 8.488 -6.875 0.494 0.00 0.00 O+0 HETATM 95 C UNK 0 8.777 -7.691 1.632 0.00 0.00 C+0 HETATM 96 C UNK 0 10.132 -7.340 2.246 0.00 0.00 C+0 HETATM 97 O UNK 0 10.364 -8.120 3.418 0.00 0.00 O+0 HETATM 98 C UNK 0 10.175 -5.853 2.604 0.00 0.00 C+0 HETATM 99 O UNK 0 11.498 -5.519 3.052 0.00 0.00 O+0 HETATM 100 C UNK 0 9.784 -4.999 1.401 0.00 0.00 C+0 HETATM 101 O UNK 0 9.713 -3.618 1.811 0.00 0.00 O+0 HETATM 102 C UNK 0 6.785 -5.306 -2.210 0.00 0.00 C+0 HETATM 103 O UNK 0 7.045 -6.715 -2.142 0.00 0.00 O+0 HETATM 104 H UNK 0 6.210 -7.059 -6.246 0.00 0.00 H+0 HETATM 105 H UNK 0 4.482 -6.601 -6.476 0.00 0.00 H+0 HETATM 106 H UNK 0 4.915 -8.217 -5.883 0.00 0.00 H+0 HETATM 107 H UNK 0 4.620 -5.630 -2.373 0.00 0.00 H+0 HETATM 108 H UNK 0 4.207 -3.752 -0.864 0.00 0.00 H+0 HETATM 109 H UNK 0 3.221 -2.069 -2.920 0.00 0.00 H+0 HETATM 110 H UNK 0 2.198 -2.959 -0.900 0.00 0.00 H+0 HETATM 111 H UNK 0 2.406 -1.467 -0.043 0.00 0.00 H+0 HETATM 112 H UNK 0 0.090 -1.721 -0.813 0.00 0.00 H+0 HETATM 113 H UNK 0 0.620 -2.052 -2.455 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.251 1.052 -0.194 0.00 0.00 H+0 HETATM 115 H UNK 0 1.251 1.822 -0.671 0.00 0.00 H+0 HETATM 116 H UNK 0 1.265 0.321 0.215 0.00 0.00 H+0 HETATM 117 H UNK 0 1.774 -0.196 -3.773 0.00 0.00 H+0 HETATM 118 H UNK 0 1.853 2.605 -2.566 0.00 0.00 H+0 HETATM 119 H UNK 0 2.637 2.115 -4.045 0.00 0.00 H+0 HETATM 120 H UNK 0 0.476 3.108 -4.543 0.00 0.00 H+0 HETATM 121 H UNK 0 0.620 1.448 -5.079 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.205 2.924 -1.668 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.102 3.808 -2.838 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.932 2.657 -1.775 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.518 -0.412 -3.575 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.892 -1.258 -1.928 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.928 0.218 -0.983 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.069 -0.126 -2.154 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.416 1.072 -3.405 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.565 1.309 -6.294 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.942 -0.208 -5.498 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.916 1.107 -7.594 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.297 1.765 -7.861 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.525 0.018 -7.693 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.588 0.185 -5.361 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.251 -0.970 -5.458 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.426 0.066 -4.037 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.601 2.434 -4.341 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.856 2.927 -5.998 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.320 4.485 -4.987 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.443 3.550 -6.184 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.738 4.110 -0.347 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.729 4.850 1.747 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.744 4.147 1.840 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.449 5.720 1.515 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.629 5.000 3.130 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.258 3.032 3.438 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.709 1.050 2.471 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.387 -1.286 2.090 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.973 -1.603 4.566 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.606 -3.397 4.676 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.547 -6.274 3.525 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.274 -5.679 4.598 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.552 -4.564 3.973 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.595 -4.580 0.657 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.968 -2.738 0.529 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.341 2.970 2.026 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.456 -0.116 5.088 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.139 -0.868 3.519 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.801 -0.648 4.693 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.807 1.196 0.061 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.780 -0.121 0.689 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.658 -1.891 -2.522 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.779 -2.151 -0.960 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.917 -3.509 -0.815 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.880 -2.222 0.408 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.315 -2.423 -0.057 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.224 -3.860 -1.789 0.00 0.00 H+0 HETATM 169 H UNK 0 -9.174 -0.445 -2.239 0.00 0.00 H+0 HETATM 170 H UNK 0 -10.696 -1.978 -1.408 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.149 1.246 -0.527 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.119 -0.282 0.925 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.155 4.062 -3.285 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.776 4.963 -5.859 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.589 3.662 -5.167 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.844 2.906 -6.071 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.629 0.563 -6.307 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.433 -0.279 -5.368 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.000 1.160 -6.307 0.00 0.00 H+0 HETATM 180 H UNK 0 3.749 1.965 -1.408 0.00 0.00 H+0 HETATM 181 H UNK 0 4.951 0.742 -1.051 0.00 0.00 H+0 HETATM 182 H UNK 0 3.396 0.676 -0.248 0.00 0.00 H+0 HETATM 183 H UNK 0 4.231 -0.604 -4.322 0.00 0.00 H+0 HETATM 184 H UNK 0 7.070 -2.640 -1.150 0.00 0.00 H+0 HETATM 185 H UNK 0 6.224 -0.985 0.205 0.00 0.00 H+0 HETATM 186 H UNK 0 8.103 0.420 0.726 0.00 0.00 H+0 HETATM 187 H UNK 0 10.327 0.724 1.751 0.00 0.00 H+0 HETATM 188 H UNK 0 10.360 -0.685 0.667 0.00 0.00 H+0 HETATM 189 H UNK 0 10.234 -2.034 2.404 0.00 0.00 H+0 HETATM 190 H UNK 0 8.097 1.212 3.122 0.00 0.00 H+0 HETATM 191 H UNK 0 9.110 -0.816 3.887 0.00 0.00 H+0 HETATM 192 H UNK 0 5.882 0.898 2.070 0.00 0.00 H+0 HETATM 193 H UNK 0 6.263 0.009 4.698 0.00 0.00 H+0 HETATM 194 H UNK 0 5.966 -1.996 3.096 0.00 0.00 H+0 HETATM 195 H UNK 0 4.012 -0.778 2.923 0.00 0.00 H+0 HETATM 196 H UNK 0 6.242 -5.396 -0.123 0.00 0.00 H+0 HETATM 197 H UNK 0 7.636 -5.293 1.554 0.00 0.00 H+0 HETATM 198 H UNK 0 8.777 -8.737 1.308 0.00 0.00 H+0 HETATM 199 H UNK 0 7.969 -7.597 2.368 0.00 0.00 H+0 HETATM 200 H UNK 0 10.935 -7.568 1.534 0.00 0.00 H+0 HETATM 201 H UNK 0 11.169 -7.739 3.825 0.00 0.00 H+0 HETATM 202 H UNK 0 9.513 -5.646 3.455 0.00 0.00 H+0 HETATM 203 H UNK 0 11.514 -4.543 3.118 0.00 0.00 H+0 HETATM 204 H UNK 0 10.566 -5.049 0.633 0.00 0.00 H+0 HETATM 205 H UNK 0 9.045 -3.200 1.216 0.00 0.00 H+0 HETATM 206 H UNK 0 7.586 -4.859 -2.812 0.00 0.00 H+0 HETATM 207 H UNK 0 7.805 -6.838 -1.533 0.00 0.00 H+0 CONECT 1 2 104 105 106 CONECT 2 3 1 CONECT 3 4 2 5 CONECT 4 3 CONECT 5 6 102 3 107 CONECT 6 7 5 CONECT 7 78 6 8 108 CONECT 8 9 7 CONECT 9 74 10 8 109 CONECT 10 11 9 110 111 CONECT 11 10 12 112 113 CONECT 12 11 14 19 13 CONECT 13 12 114 115 116 CONECT 14 74 12 15 117 CONECT 15 14 16 118 119 CONECT 16 15 17 120 121 CONECT 17 18 16 19 72 CONECT 18 17 122 123 124 CONECT 19 12 17 20 125 CONECT 20 19 21 126 127 CONECT 21 22 20 128 CONECT 22 72 23 21 CONECT 23 22 30 24 129 CONECT 24 23 25 130 131 CONECT 25 28 24 26 27 CONECT 26 25 132 133 134 CONECT 27 25 135 136 137 CONECT 28 29 25 138 139 CONECT 29 30 28 140 141 CONECT 30 69 23 29 31 CONECT 31 30 33 32 CONECT 32 31 CONECT 33 31 34 CONECT 34 35 57 33 142 CONECT 35 36 34 CONECT 36 38 35 37 143 CONECT 37 36 144 145 146 CONECT 38 52 36 39 147 CONECT 39 38 40 CONECT 40 39 42 41 CONECT 41 40 CONECT 42 40 43 148 CONECT 43 42 44 149 CONECT 44 43 45 51 CONECT 45 44 46 150 CONECT 46 45 47 151 CONECT 47 46 50 48 CONECT 48 47 49 CONECT 49 48 152 153 154 CONECT 50 47 51 155 CONECT 51 50 44 156 CONECT 52 57 38 53 157 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 158 159 160 CONECT 56 54 CONECT 57 52 34 58 161 CONECT 58 59 57 CONECT 59 67 60 58 162 CONECT 60 59 61 CONECT 61 60 63 62 163 CONECT 62 61 164 165 166 CONECT 63 65 61 64 167 CONECT 64 63 168 CONECT 65 63 67 66 169 CONECT 66 65 170 CONECT 67 65 59 68 171 CONECT 68 67 172 CONECT 69 71 30 70 173 CONECT 70 69 174 CONECT 71 72 69 175 176 CONECT 72 22 71 17 73 CONECT 73 72 177 178 179 CONECT 74 9 14 75 76 CONECT 75 74 180 181 182 CONECT 76 183 77 74 CONECT 77 76 CONECT 78 91 7 79 184 CONECT 79 78 80 CONECT 80 81 89 79 185 CONECT 81 82 80 CONECT 82 85 81 83 186 CONECT 83 84 82 187 188 CONECT 84 83 189 CONECT 85 87 82 86 190 CONECT 86 85 191 CONECT 87 85 88 89 192 CONECT 88 87 193 CONECT 89 90 80 87 194 CONECT 90 89 195 CONECT 91 102 78 92 196 CONECT 92 93 91 CONECT 93 100 94 92 197 CONECT 94 93 95 CONECT 95 94 96 198 199 CONECT 96 98 95 97 200 CONECT 97 96 201 CONECT 98 96 100 99 202 CONECT 99 98 203 CONECT 100 98 93 101 204 CONECT 101 100 205 CONECT 102 91 5 103 206 CONECT 103 102 207 CONECT 104 1 CONECT 105 1 CONECT 106 1 CONECT 107 5 CONECT 108 7 CONECT 109 9 CONECT 110 10 CONECT 111 10 CONECT 112 11 CONECT 113 11 CONECT 114 13 CONECT 115 13 CONECT 116 13 CONECT 117 14 CONECT 118 15 CONECT 119 15 CONECT 120 16 CONECT 121 16 CONECT 122 18 CONECT 123 18 CONECT 124 18 CONECT 125 19 CONECT 126 20 CONECT 127 20 CONECT 128 21 CONECT 129 23 CONECT 130 24 CONECT 131 24 CONECT 132 26 CONECT 133 26 CONECT 134 26 CONECT 135 27 CONECT 136 27 CONECT 137 27 CONECT 138 28 CONECT 139 28 CONECT 140 29 CONECT 141 29 CONECT 142 34 CONECT 143 36 CONECT 144 37 CONECT 145 37 CONECT 146 37 CONECT 147 38 CONECT 148 42 CONECT 149 43 CONECT 150 45 CONECT 151 46 CONECT 152 49 CONECT 153 49 CONECT 154 49 CONECT 155 50 CONECT 156 51 CONECT 157 52 CONECT 158 55 CONECT 159 55 CONECT 160 55 CONECT 161 57 CONECT 162 59 CONECT 163 61 CONECT 164 62 CONECT 165 62 CONECT 166 62 CONECT 167 63 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 67 CONECT 172 68 CONECT 173 69 CONECT 174 70 CONECT 175 71 CONECT 176 71 CONECT 177 73 CONECT 178 73 CONECT 179 73 CONECT 180 75 CONECT 181 75 CONECT 182 75 CONECT 183 76 CONECT 184 78 CONECT 185 80 CONECT 186 82 CONECT 187 83 CONECT 188 83 CONECT 189 84 CONECT 190 85 CONECT 191 86 CONECT 192 87 CONECT 193 88 CONECT 194 89 CONECT 195 90 CONECT 196 91 CONECT 197 93 CONECT 198 95 CONECT 199 95 CONECT 200 96 CONECT 201 97 CONECT 202 98 CONECT 203 99 CONECT 204 100 CONECT 205 101 CONECT 206 102 CONECT 207 103 MASTER 0 0 0 0 0 0 0 0 207 0 434 0 END SMILES for NP0026809 (Sinocrassuloside IX)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C7=C([H])C([H])=C(OC([H])([H])[H])C([H])=C7[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@@]3(C([H])=O)C([H])([H])[H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]([H])(O[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[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0026809 (Sinocrassuloside IX)InChI=1S/C72H104O31/c1-31-45(79)48(82)51(85)62(93-31)102-59-57(95-33(3)75)54(98-44(78)19-14-34-12-15-35(90-10)16-13-34)32(2)94-64(59)103-66(89)72-25-24-67(4,5)26-37(72)36-17-18-41-68(6)22-21-43(69(7,30-74)40(68)20-23-70(41,8)71(36,9)27-42(72)77)97-65-58(101-63-52(86)49(83)47(81)39(28-73)96-63)55(53(87)56(100-65)60(88)91-11)99-61-50(84)46(80)38(76)29-92-61/h12-17,19,30-32,37-43,45-59,61-65,73,76-77,79-87H,18,20-29H2,1-11H3/b19-14-/t31-,32+,37-,38-,39+,40+,41+,42+,43-,45-,46+,47-,48+,49-,50-,51+,52+,53+,54-,55+,56+,57-,58-,59+,61+,62-,63-,64-,65-,68-,69-,70+,71+,72+/m0/s1 3D Structure for NP0026809 (Sinocrassuloside IX) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H104O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1465.5930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1464.65616 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2R,3R,4R,5S,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4-(acetyloxy)-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2R,3R,4R,5S,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4-(acetyloxy)-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-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])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C7=C([H])C([H])=C(OC([H])([H])[H])C([H])=C7[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@@]3(C([H])=O)C([H])([H])[H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]([H])(O[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[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H104O31/c1-31-45(79)48(82)51(85)62(93-31)102-59-57(95-33(3)75)54(98-44(78)19-14-34-12-15-35(90-10)16-13-34)32(2)94-64(59)103-66(89)72-25-24-67(4,5)26-37(72)36-17-18-41-68(6)22-21-43(69(7,30-74)40(68)20-23-70(41,8)71(36,9)27-42(72)77)97-65-58(101-63-52(86)49(83)47(81)39(28-73)96-63)55(53(87)56(100-65)60(88)91-11)99-61-50(84)46(80)38(76)29-92-61/h12-17,19,30-32,37-43,45-59,61-65,73,76-77,79-87H,18,20-29H2,1-11H3/b19-14-/t31-,32+,37-,38-,39+,40+,41+,42+,43-,45-,46+,47-,48+,49-,50-,51+,52+,53+,54-,55+,56+,57-,58-,59+,61+,62-,63-,64-,65-,68-,69-,70+,71+,72+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BSBLUWUARJWRAR-JAGIYBRCSA-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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