Showing NP-Card for perennisaponin B (NP0037285)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:14:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:09:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0037285 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | perennisaponin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Perennisaponin B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. perennisaponin B is found in Bellis perennis (Daisy flower). perennisaponin B was first documented in 2008 (Yoshikawa, M., et al.). Based on a literature review very few articles have been published on Perennisaponin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0037285 (perennisaponin B)
Mrv1652306202122143D
214222 0 0 0 0 999 V2000
7.1183 -1.5412 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8062 -1.0007 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3354 0.7368 1.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7754 2.4497 2.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2849 2.8138 2.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
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26128 1 0 0 0 0
26129 1 0 0 0 0
43153 1 0 0 0 0
43154 1 0 0 0 0
44155 1 6 0 0 0
20122 1 1 0 0 0
14110 1 0 0 0 0
14111 1 0 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
19120 1 0 0 0 0
19121 1 0 0 0 0
17114 1 0 0 0 0
17115 1 0 0 0 0
17116 1 0 0 0 0
18117 1 0 0 0 0
18118 1 0 0 0 0
18119 1 0 0 0 0
33136 1 0 0 0 0
33137 1 0 0 0 0
33138 1 0 0 0 0
29133 1 0 0 0 0
35141 1 0 0 0 0
40147 1 0 0 0 0
40148 1 0 0 0 0
40149 1 0 0 0 0
45156 1 0 0 0 0
94206 1 0 0 0 0
96208 1 0 0 0 0
89200 1 1 0 0 0
93205 1 1 0 0 0
92202 1 0 0 0 0
92203 1 0 0 0 0
92204 1 0 0 0 0
95207 1 1 0 0 0
97209 1 1 0 0 0
98210 1 0 0 0 0
91201 1 6 0 0 0
82194 1 1 0 0 0
85197 1 6 0 0 0
86198 1 0 0 0 0
87199 1 1 0 0 0
99211 1 6 0 0 0
100212 1 0 0 0 0
84195 1 0 0 0 0
84196 1 0 0 0 0
9109 1 1 0 0 0
49161 1 1 0 0 0
75187 1 1 0 0 0
76188 1 0 0 0 0
8108 1 6 0 0 0
48158 1 0 0 0 0
48159 1 0 0 0 0
48160 1 0 0 0 0
47157 1 1 0 0 0
102214 1 0 0 0 0
6107 1 1 0 0 0
80193 1 6 0 0 0
79190 1 0 0 0 0
79191 1 0 0 0 0
79192 1 0 0 0 0
101213 1 1 0 0 0
5106 1 1 0 0 0
78189 1 6 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 NP0037285 (perennisaponin B)
RDKit 3D
214222 0 0 0 0 0 0 0 0999 V2000
7.1183 -1.5412 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8062 -1.0007 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6195 -0.5038 3.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 -1.1965 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -0.7793 1.7731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3354 0.7368 1.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9889 1.0815 1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7754 2.4497 2.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2849 2.8138 2.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0037 2.8876 0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 1.7742 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 0.6947 0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 2.0737 -1.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0238 3.0765 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 3.9176 -3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 4.6063 -2.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3648 5.2977 -4.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 5.6872 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4096 2.6729 -1.2774 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4886 1.6445 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5579 1.1468 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1564 0.3749 -2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9891 0.7469 -2.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1419 0.9848 -3.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 4.1112 2.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 4.2018 3.9838 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3558 5.5785 4.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 3.9725 4.3602 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4233 5.0327 3.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 5.2954 4.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 4.7105 5.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 6.3771 3.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 5.8135 2.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8151 5.2944 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1364 4.7141 3.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1106 5.0182 4.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4459 6.1570 4.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 3.7808 4.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 2.6101 4.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3300 1.3756 4.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8348 2.9794 3.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7333 2.3826 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8928 1.5535 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8135 2.8812 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3857 4.1093 0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1804 5.3432 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1526 3.8814 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2367 3.1437 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2721 2.6757 -2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8682 2.9856 -2.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9430 2.5682 -3.8267 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4546 3.6852 -4.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6247 2.2197 -4.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 2.6095 3.8138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4598 2.3982 4.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 1.0900 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8342 0.4266 -0.7544 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3627 0.8331 -2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 -1.1129 -0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7111 -1.5710 -1.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 -2.9301 -1.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9721 -2.9226 -3.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 -4.2380 -3.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 -4.9897 -3.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8638 -6.3079 -4.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 -5.0275 -2.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9775 -5.4504 -1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2443 -6.8269 -2.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6119 -7.0624 -3.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0348 -6.6621 -5.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 -6.7355 -2.9731 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1345 -5.9129 -3.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -6.5865 -1.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7642 -7.1265 -0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 -7.3088 -1.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5943 -8.7286 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -3.6243 -1.5045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3573 -3.7414 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 -1.5049 0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6605 -2.9263 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 -1.2562 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3582 -1.1241 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0688 -2.6316 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2884 -1.0749 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 1.2695 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 3.0971 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 2.0837 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 3.7900 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 2.5280 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 3.2902 -4.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 4.6699 -3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 5.7903 -4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 6.0591 -4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 4.5777 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 6.4654 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2887 5.2865 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0673 2.8995 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3629 3.3766 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4036 3.0054 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 1.7323 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3697 0.9719 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1272 0.0986 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5945 -1.8513 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9201 -2.2056 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 -0.5676 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1491 0.4823 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5358 0.0506 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3385 -1.2226 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7518 -0.7947 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3007 -3.1624 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8371 -3.5230 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6168 -5.2020 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4775 -4.1168 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9334 -5.1708 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3679 -4.7932 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7251 -3.4206 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1738 -3.3946 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -4.0320 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5653 0.9783 -3.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0713 -1.0906 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 -0.7692 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 0.2796 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 0.1716 -4.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 3.4429 4.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 5.7266 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 6.3787 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 5.6919 4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 3.9856 5.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 7.0830 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8587 6.9439 4.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 6.6089 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 4.9851 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 4.4065 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2056 6.0575 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6579 4.0556 5.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0163 3.5125 5.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8807 2.3846 3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2927 1.5709 5.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6099 1.0613 5.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4934 0.5409 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7232 3.0820 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0595 2.0479 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1764 4.3544 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3112 5.2308 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0632 5.5547 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9768 6.2174 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3143 3.9278 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3246 2.2313 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5725 1.6784 -3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8011 4.5629 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4514 3.3603 -5.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4721 3.9893 -4.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 1.8758 -5.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 1.8138 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 2.7775 4.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 0.8278 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 0.4705 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 1.9244 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 0.4413 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 -1.5440 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -3.4349 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -4.1570 -4.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 -4.7840 -3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0990 -4.4937 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -6.6867 -4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -5.7113 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3541 -3.0056 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -4.0710 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -1.2558 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -3.2966 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
44 13 1 0
20 13 1 0
36 37 1 0
37 38 1 0
69 70 2 0
32 33 1 1
62 63 1 0
28 29 1 0
69 71 1 0
34 35 1 0
39 40 1 1
71 72 1 0
44 45 1 0
63 64 2 0
11 10 1 0
72 73 1 0
11 12 2 0
57 56 1 0
72 74 1 0
63 65 1 0
54 56 1 0
60 59 1 0
54 53 1 0
65 66 1 0
54 55 1 0
57 58 2 0
66 67 1 0
60 61 1 0
89 97 1 0
97 95 1 0
95 93 1 0
93 91 1 0
91 90 1 0
90 89 1 0
93 94 1 0
97 98 1 0
66 68 1 0
60 62 1 0
68 69 1 0
59 57 1 0
38 39 1 0
24 39 1 0
20 19 1 0
13 14 1 0
14 15 1 0
82 99 1 0
99 87 1 0
87 85 1 0
85 84 1 0
84 83 1 0
83 82 1 0
85 86 1 0
87 88 1 0
99100 1 0
15 16 1 0
16 19 1 0
16 17 1 6
16 18 1 0
24 23 1 0
13 11 1 1
39 41 1 0
21 22 2 0
22 23 1 0
25 24 1 0
9 8 1 0
8 75 1 0
75 49 1 0
49 47 1 0
47 46 1 0
46 9 1 0
49 50 1 0
75 76 1 0
8 7 1 0
28 30 1 0
50 51 1 0
51 53 1 0
41 42 1 6
51 52 2 0
30 31 1 0
32 34 1 0
25 26 1 1
28 27 1 0
30 32 1 0
21 41 1 0
32 36 1 0
25 27 1 0
25 36 1 0
6 5 1 0
5101 1 0
101 80 1 0
80 78 1 0
78 77 1 0
77 6 1 0
80 81 1 0
5 4 1 0
21 20 1 0
4 2 1 0
41 43 1 0
2 1 1 0
43 44 1 0
2 3 2 0
91 92 1 0
89 88 1 0
95 96 1 0
82 81 1 0
47 48 1 0
9 10 1 0
6 7 1 0
101102 1 0
78 79 1 0
61171 1 0
61172 1 0
61173 1 0
60170 1 6
59168 1 0
59169 1 0
65174 1 0
65175 1 0
66176 1 6
67177 1 0
67178 1 0
67179 1 0
71180 1 0
71181 1 0
72182 1 1
73183 1 0
73184 1 0
73185 1 0
74186 1 0
54164 1 6
53162 1 0
53163 1 0
55165 1 0
55166 1 0
55167 1 0
31135 1 0
28132 1 6
30134 1 6
27130 1 0
27131 1 0
36142 1 6
37143 1 0
37144 1 0
38145 1 0
38146 1 0
22123 1 0
23124 1 0
23125 1 0
24126 1 6
42150 1 0
42151 1 0
42152 1 0
34139 1 0
34140 1 0
26127 1 0
26128 1 0
26129 1 0
43153 1 0
43154 1 0
44155 1 6
20122 1 1
14110 1 0
14111 1 0
15112 1 0
15113 1 0
19120 1 0
19121 1 0
17114 1 0
17115 1 0
17116 1 0
18117 1 0
18118 1 0
18119 1 0
33136 1 0
33137 1 0
33138 1 0
29133 1 0
35141 1 0
40147 1 0
40148 1 0
40149 1 0
45156 1 0
94206 1 0
96208 1 0
89200 1 1
93205 1 1
92202 1 0
92203 1 0
92204 1 0
95207 1 1
97209 1 1
98210 1 0
91201 1 6
82194 1 1
85197 1 6
86198 1 0
87199 1 1
99211 1 6
100212 1 0
84195 1 0
84196 1 0
9109 1 1
49161 1 1
75187 1 1
76188 1 0
8108 1 6
48158 1 0
48159 1 0
48160 1 0
47157 1 1
102214 1 0
6107 1 1
80193 1 6
79190 1 0
79191 1 0
79192 1 0
101213 1 1
5106 1 1
78189 1 6
1103 1 0
1104 1 0
1105 1 0
M END
3D SDF for NP0037285 (perennisaponin B)
Mrv1652306202122143D
214222 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
NP0037285
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C71H112O31/c1-30(73)21-45(78)91-31(2)22-46(79)92-32(3)23-47(80)93-33(4)24-48(81)98-55-35(6)96-64(59(52(55)85)101-63-58(97-37(8)74)53(86)56(36(7)95-63)99-61-54(87)57(41(76)28-90-61)100-62-51(84)50(83)49(82)34(5)94-62)102-65(89)71-20-19-66(9,10)25-39(71)38-15-16-43-67(11)26-40(75)60(88)68(12,29-72)42(67)17-18-69(43,13)70(38,14)27-44(71)77/h15,30-36,39-44,49-64,72-73,75-77,82-88H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35+,36-,39-,40-,41+,42+,43+,44+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,67-,68-,69+,70+,71+/m0/s1
> <INCHI_KEY>
SLXPOTIOERVLHR-PUGWDPSGSA-N
> <FORMULA>
C71H112O31
> <MOLECULAR_WEIGHT>
1461.646
> <EXACT_MASS>
1460.718756826
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
151.2252050755357
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(acetyloxy)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
0.7498233259999959
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.328707712670333
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87607046189603
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3700936270502826
> <JCHEM_POLAR_SURFACE_AREA>
465.1700000000002
> <JCHEM_REFRACTIVITY>
346.3927999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(acetyloxy)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0037285 (perennisaponin B)
RDKit 3D
214222 0 0 0 0 0 0 0 0999 V2000
7.1183 -1.5412 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8062 -1.0007 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6195 -0.5038 3.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 -1.1965 1.4298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -0.7793 1.7731 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3354 0.7368 1.5734 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9889 1.0815 1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7754 2.4497 2.3018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2849 2.8138 2.0473 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0037 2.8876 0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5009 1.7742 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6017 0.6947 0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 2.0737 -1.4042 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0238 3.0765 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 3.9176 -3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 4.6063 -2.9102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3648 5.2977 -4.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 5.6872 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8632 3.5328 -2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4096 2.6729 -1.2774 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4886 1.6445 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 2.0065 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5579 1.1468 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 -0.1835 -0.2763 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8730 -1.1388 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6859 -1.4564 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2429 -0.3882 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3932 -1.2241 -0.4119 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6282 -0.5919 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4074 -2.6670 0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6392 -2.6185 1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1129 -3.4428 -0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7611 -4.5370 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4850 -4.1578 -1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4511 -4.9949 -2.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9037 -2.4458 -0.5752 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5104 -3.1080 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4841 -2.1947 -1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3142 -0.8126 -0.5809 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5237 -1.0554 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4832 0.2375 -1.5366 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1564 0.3749 -2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 -0.2885 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 0.7469 -2.2102 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1419 0.9848 -3.6111 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 4.1112 2.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 4.2018 3.9838 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3558 5.5785 4.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6074 3.9725 4.3602 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4233 5.0327 3.8043 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 5.2954 4.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9271 4.7105 5.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 6.3771 3.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4243 5.8135 2.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8151 5.2944 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1364 4.7141 3.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1106 5.0182 4.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4459 6.1570 4.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6773 3.7808 4.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8369 2.6101 4.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3300 1.3756 4.7702 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8348 2.9794 3.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7333 2.3826 1.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8928 1.5535 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8135 2.8812 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3857 4.1093 0.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1804 5.3432 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1526 3.8814 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2367 3.1437 -1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2721 2.6757 -2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8682 2.9856 -2.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9430 2.5682 -3.8267 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4546 3.6852 -4.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6247 2.2197 -4.2567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 2.6095 3.8138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4598 2.3982 4.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 1.0900 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8342 0.4266 -0.7544 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3627 0.8331 -2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 -1.1129 -0.6228 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7111 -1.5710 -1.4610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 -2.9301 -1.8861 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9721 -2.9226 -3.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 -4.2380 -3.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 -4.9897 -3.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8638 -6.3079 -4.1470 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 -5.0275 -2.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9775 -5.4504 -1.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2443 -6.8269 -2.0619 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6119 -7.0624 -3.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 -6.3511 -3.8285 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0348 -6.6621 -5.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 -6.7355 -2.9731 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1345 -5.9129 -3.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -6.5865 -1.4838 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7642 -7.1265 -0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 -7.3088 -1.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5943 -8.7286 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4892 -3.6243 -1.5045 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3573 -3.7414 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 -1.5049 0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6605 -2.9263 1.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 -1.2562 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3582 -1.1241 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0688 -2.6316 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2884 -1.0749 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0612 1.2695 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 3.0971 1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 2.0837 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 3.7900 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9086 2.5280 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 3.2902 -4.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 4.6699 -3.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 5.7903 -4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6592 6.0591 -4.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5073 4.5777 -5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 6.4654 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2887 5.2865 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 6.1730 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 2.8995 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8194 4.0164 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3629 3.3766 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4036 3.0054 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 1.7323 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3697 0.9719 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1272 0.0986 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5945 -1.8513 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9201 -2.2056 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 -0.5676 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1491 0.4823 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5358 0.0506 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3385 -1.2226 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7518 -0.7947 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3007 -3.1624 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8371 -3.5230 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6168 -5.2020 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4775 -4.1168 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9334 -5.1708 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3679 -4.7932 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7251 -3.4206 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6977 -5.2379 -3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0649 -2.0867 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1738 -3.3946 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5346 -4.0320 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8127 -2.0841 -2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5212 -2.7185 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -1.7150 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 -1.5474 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 -0.1304 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 0.8492 -2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 -0.5831 -3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5653 0.9783 -3.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0713 -1.0906 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6435 -0.7692 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 0.2796 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8711 0.1716 -4.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4933 3.4429 4.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 5.7266 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 6.3787 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 5.6919 4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 3.9856 5.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 7.0830 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8587 6.9439 4.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 6.6089 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 4.9851 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2045 4.4065 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2056 6.0575 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6579 4.0556 5.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0163 3.5125 5.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8807 2.3846 3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2927 1.5709 5.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6099 1.0613 5.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4934 0.5409 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7232 3.0820 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0595 2.0479 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1764 4.3544 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3112 5.2308 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0632 5.5547 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9768 6.2174 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3143 3.9278 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3246 2.2313 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5725 1.6784 -3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8011 4.5629 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4514 3.3603 -5.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4721 3.9893 -4.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 1.8758 -5.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 1.8138 4.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6784 2.7775 4.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 0.8278 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 0.4705 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4005 1.9244 -2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 0.4413 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 -1.5440 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -3.4349 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 -4.1570 -4.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 -4.7840 -3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0990 -4.4937 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 -6.6867 -4.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0525 -5.7113 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 -7.4355 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 -5.2720 -3.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8973 -6.1176 -5.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 -7.7351 -5.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 -6.3907 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3127 -7.7723 -3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7287 -5.8968 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 -5.5246 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 -8.0814 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 -7.1193 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 -8.9840 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 -3.0056 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -4.0710 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -1.2558 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -3.2966 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
44 13 1 0
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101213 1 1
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1103 1 0
1104 1 0
1105 1 0
M END
PDB for NP0037285 (perennisaponin B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 7.118 -1.541 1.900 0.00 0.00 C+0 HETATM 2 C UNK 0 5.806 -1.001 2.381 0.00 0.00 C+0 HETATM 3 O UNK 0 5.620 -0.504 3.483 0.00 0.00 O+0 HETATM 4 O UNK 0 4.857 -1.196 1.430 0.00 0.00 O+0 HETATM 5 C UNK 0 3.514 -0.779 1.773 0.00 0.00 C+0 HETATM 6 C UNK 0 3.335 0.737 1.573 0.00 0.00 C+0 HETATM 7 O UNK 0 1.989 1.081 1.916 0.00 0.00 O+0 HETATM 8 C UNK 0 1.775 2.450 2.302 0.00 0.00 C+0 HETATM 9 C UNK 0 0.285 2.814 2.047 0.00 0.00 C+0 HETATM 10 O UNK 0 -0.004 2.888 0.642 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.501 1.774 0.042 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.602 0.695 0.610 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.984 2.074 -1.404 0.00 0.00 C+0 HETATM 14 C UNK 0 0.024 3.076 -2.066 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.511 3.918 -3.225 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.847 4.606 -2.910 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.365 5.298 -4.187 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.676 5.687 -1.826 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.863 3.533 -2.477 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.410 2.673 -1.277 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.489 1.645 -0.901 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.431 2.006 -0.005 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.558 1.147 0.492 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.727 -0.184 -0.276 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.873 -1.139 0.297 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.686 -1.456 1.801 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.243 -0.388 0.158 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.393 -1.224 -0.412 0.00 0.00 C+0 HETATM 29 O UNK 0 -10.628 -0.592 -0.060 0.00 0.00 O+0 HETATM 30 C UNK 0 -9.407 -2.667 0.106 0.00 0.00 C+0 HETATM 31 O UNK 0 -9.639 -2.619 1.520 0.00 0.00 O+0 HETATM 32 C UNK 0 -8.113 -3.443 -0.306 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.761 -4.537 0.724 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.485 -4.158 -1.652 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.451 -4.995 -2.147 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.904 -2.446 -0.575 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.510 -3.108 -0.598 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.484 -2.195 -1.266 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.314 -0.813 -0.581 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.524 -1.055 0.744 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.483 0.238 -1.537 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.156 0.375 -2.937 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.035 -0.289 -1.773 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.989 0.747 -2.210 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.142 0.985 -3.611 0.00 0.00 O+0 HETATM 46 O UNK 0 -0.031 4.111 2.571 0.00 0.00 O+0 HETATM 47 C UNK 0 0.139 4.202 3.984 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.356 5.579 4.413 0.00 0.00 C+0 HETATM 49 C UNK 0 1.607 3.973 4.360 0.00 0.00 C+0 HETATM 50 O UNK 0 2.423 5.033 3.804 0.00 0.00 O+0 HETATM 51 C UNK 0 3.575 5.295 4.481 0.00 0.00 C+0 HETATM 52 O UNK 0 3.927 4.710 5.500 0.00 0.00 O+0 HETATM 53 C UNK 0 4.375 6.377 3.809 0.00 0.00 C+0 HETATM 54 C UNK 0 5.424 5.814 2.852 0.00 0.00 C+0 HETATM 55 C UNK 0 4.815 5.294 1.555 0.00 0.00 C+0 HETATM 56 O UNK 0 6.136 4.714 3.448 0.00 0.00 O+0 HETATM 57 C UNK 0 7.111 5.018 4.342 0.00 0.00 C+0 HETATM 58 O UNK 0 7.446 6.157 4.643 0.00 0.00 O+0 HETATM 59 C UNK 0 7.677 3.781 4.990 0.00 0.00 C+0 HETATM 60 C UNK 0 7.837 2.610 4.020 0.00 0.00 C+0 HETATM 61 C UNK 0 8.330 1.376 4.770 0.00 0.00 C+0 HETATM 62 O UNK 0 8.835 2.979 3.043 0.00 0.00 O+0 HETATM 63 C UNK 0 8.733 2.383 1.823 0.00 0.00 C+0 HETATM 64 O UNK 0 7.893 1.554 1.503 0.00 0.00 O+0 HETATM 65 C UNK 0 9.813 2.881 0.901 0.00 0.00 C+0 HETATM 66 C UNK 0 9.386 4.109 0.099 0.00 0.00 C+0 HETATM 67 C UNK 0 9.180 5.343 0.972 0.00 0.00 C+0 HETATM 68 O UNK 0 8.153 3.881 -0.610 0.00 0.00 O+0 HETATM 69 C UNK 0 8.237 3.144 -1.753 0.00 0.00 C+0 HETATM 70 O UNK 0 9.272 2.676 -2.205 0.00 0.00 O+0 HETATM 71 C UNK 0 6.868 2.986 -2.361 0.00 0.00 C+0 HETATM 72 C UNK 0 6.943 2.568 -3.827 0.00 0.00 C+0 HETATM 73 C UNK 0 7.455 3.685 -4.730 0.00 0.00 C+0 HETATM 74 O UNK 0 5.625 2.220 -4.257 0.00 0.00 O+0 HETATM 75 C UNK 0 2.068 2.610 3.814 0.00 0.00 C+0 HETATM 76 O UNK 0 3.460 2.398 4.081 0.00 0.00 O+0 HETATM 77 O UNK 0 3.642 1.090 0.219 0.00 0.00 O+0 HETATM 78 C UNK 0 2.834 0.427 -0.754 0.00 0.00 C+0 HETATM 79 C UNK 0 3.363 0.833 -2.128 0.00 0.00 C+0 HETATM 80 C UNK 0 2.787 -1.113 -0.623 0.00 0.00 C+0 HETATM 81 O UNK 0 1.711 -1.571 -1.461 0.00 0.00 O+0 HETATM 82 C UNK 0 1.810 -2.930 -1.886 0.00 0.00 C+0 HETATM 83 O UNK 0 1.972 -2.923 -3.304 0.00 0.00 O+0 HETATM 84 C UNK 0 2.025 -4.238 -3.842 0.00 0.00 C+0 HETATM 85 C UNK 0 0.711 -4.990 -3.618 0.00 0.00 C+0 HETATM 86 O UNK 0 0.864 -6.308 -4.147 0.00 0.00 O+0 HETATM 87 C UNK 0 0.376 -5.027 -2.117 0.00 0.00 C+0 HETATM 88 O UNK 0 -0.978 -5.450 -1.832 0.00 0.00 O+0 HETATM 89 C UNK 0 -1.244 -6.827 -2.062 0.00 0.00 C+0 HETATM 90 O UNK 0 -1.612 -7.062 -3.430 0.00 0.00 O+0 HETATM 91 C UNK 0 -2.799 -6.351 -3.829 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.035 -6.662 -5.303 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.016 -6.736 -2.973 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.135 -5.913 -3.314 0.00 0.00 O+0 HETATM 95 C UNK 0 -3.683 -6.587 -1.484 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.764 -7.127 -0.709 0.00 0.00 O+0 HETATM 97 C UNK 0 -2.378 -7.309 -1.138 0.00 0.00 C+0 HETATM 98 O UNK 0 -2.594 -8.729 -1.266 0.00 0.00 O+0 HETATM 99 C UNK 0 0.489 -3.624 -1.504 0.00 0.00 C+0 HETATM 100 O UNK 0 0.357 -3.741 -0.071 0.00 0.00 O+0 HETATM 101 C UNK 0 2.533 -1.505 0.844 0.00 0.00 C+0 HETATM 102 O UNK 0 2.660 -2.926 1.030 0.00 0.00 O+0 HETATM 103 H UNK 0 7.910 -1.256 2.598 0.00 0.00 H+0 HETATM 104 H UNK 0 7.358 -1.124 0.919 0.00 0.00 H+0 HETATM 105 H UNK 0 7.069 -2.632 1.848 0.00 0.00 H+0 HETATM 106 H UNK 0 3.288 -1.075 2.806 0.00 0.00 H+0 HETATM 107 H UNK 0 4.061 1.270 2.188 0.00 0.00 H+0 HETATM 108 H UNK 0 2.418 3.097 1.697 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.382 2.084 2.525 0.00 0.00 H+0 HETATM 110 H UNK 0 0.420 3.790 -1.336 0.00 0.00 H+0 HETATM 111 H UNK 0 0.909 2.528 -2.412 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.617 3.290 -4.117 0.00 0.00 H+0 HETATM 113 H UNK 0 0.244 4.670 -3.489 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.327 5.790 -4.008 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.659 6.059 -4.539 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.507 4.578 -5.001 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.979 6.465 -2.158 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.289 5.287 -0.886 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.634 6.173 -1.605 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.067 2.900 -3.343 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.819 4.016 -2.233 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.363 3.377 -0.432 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.404 3.005 0.429 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.482 1.732 0.428 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.370 0.972 1.555 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.127 0.099 -1.259 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.595 -1.851 2.256 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.920 -2.206 1.997 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.444 -0.568 2.388 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.149 0.482 -0.505 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.536 0.051 1.122 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.338 -1.223 -1.506 0.00 0.00 H+0 HETATM 133 H UNK 0 -10.752 -0.795 0.889 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.301 -3.162 -0.296 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.837 -3.523 1.819 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.617 -5.202 0.890 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.478 -4.117 1.692 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.933 -5.171 0.390 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.368 -4.793 -1.515 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.725 -3.421 -2.427 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.698 -5.238 -3.059 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.065 -2.087 -1.605 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.174 -3.395 0.402 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.535 -4.032 -1.177 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.813 -2.084 -2.302 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.521 -2.719 -1.315 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.663 -1.715 0.592 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.117 -1.547 1.509 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.149 -0.130 1.190 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.141 0.849 -2.891 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.265 -0.583 -3.449 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.565 0.978 -3.626 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.071 -1.091 -2.523 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.644 -0.769 -0.878 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.004 0.280 -2.106 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.871 0.172 -4.073 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.493 3.443 4.463 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.233 5.727 5.490 0.00 0.00 H+0 HETATM 159 H UNK 0 0.172 6.379 3.883 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.417 5.692 4.165 0.00 0.00 H+0 HETATM 161 H UNK 0 1.689 3.986 5.455 0.00 0.00 H+0 HETATM 162 H UNK 0 3.705 7.083 3.305 0.00 0.00 H+0 HETATM 163 H UNK 0 4.859 6.944 4.613 0.00 0.00 H+0 HETATM 164 H UNK 0 6.131 6.609 2.583 0.00 0.00 H+0 HETATM 165 H UNK 0 5.608 4.985 0.865 0.00 0.00 H+0 HETATM 166 H UNK 0 4.205 4.407 1.733 0.00 0.00 H+0 HETATM 167 H UNK 0 4.206 6.058 1.062 0.00 0.00 H+0 HETATM 168 H UNK 0 8.658 4.056 5.398 0.00 0.00 H+0 HETATM 169 H UNK 0 7.016 3.513 5.822 0.00 0.00 H+0 HETATM 170 H UNK 0 6.881 2.385 3.532 0.00 0.00 H+0 HETATM 171 H UNK 0 9.293 1.571 5.256 0.00 0.00 H+0 HETATM 172 H UNK 0 7.610 1.061 5.532 0.00 0.00 H+0 HETATM 173 H UNK 0 8.493 0.541 4.082 0.00 0.00 H+0 HETATM 174 H UNK 0 10.723 3.082 1.479 0.00 0.00 H+0 HETATM 175 H UNK 0 10.059 2.048 0.232 0.00 0.00 H+0 HETATM 176 H UNK 0 10.176 4.354 -0.622 0.00 0.00 H+0 HETATM 177 H UNK 0 8.311 5.231 1.625 0.00 0.00 H+0 HETATM 178 H UNK 0 10.063 5.555 1.583 0.00 0.00 H+0 HETATM 179 H UNK 0 8.977 6.217 0.343 0.00 0.00 H+0 HETATM 180 H UNK 0 6.314 3.928 -2.271 0.00 0.00 H+0 HETATM 181 H UNK 0 6.325 2.231 -1.780 0.00 0.00 H+0 HETATM 182 H UNK 0 7.572 1.678 -3.941 0.00 0.00 H+0 HETATM 183 H UNK 0 6.801 4.563 -4.674 0.00 0.00 H+0 HETATM 184 H UNK 0 7.451 3.360 -5.776 0.00 0.00 H+0 HETATM 185 H UNK 0 8.472 3.989 -4.469 0.00 0.00 H+0 HETATM 186 H UNK 0 5.694 1.876 -5.164 0.00 0.00 H+0 HETATM 187 H UNK 0 1.539 1.814 4.354 0.00 0.00 H+0 HETATM 188 H UNK 0 3.678 2.777 4.956 0.00 0.00 H+0 HETATM 189 H UNK 0 1.823 0.828 -0.675 0.00 0.00 H+0 HETATM 190 H UNK 0 4.386 0.471 -2.271 0.00 0.00 H+0 HETATM 191 H UNK 0 3.401 1.924 -2.215 0.00 0.00 H+0 HETATM 192 H UNK 0 2.737 0.441 -2.935 0.00 0.00 H+0 HETATM 193 H UNK 0 3.734 -1.544 -0.973 0.00 0.00 H+0 HETATM 194 H UNK 0 2.669 -3.435 -1.427 0.00 0.00 H+0 HETATM 195 H UNK 0 2.223 -4.157 -4.917 0.00 0.00 H+0 HETATM 196 H UNK 0 2.877 -4.784 -3.416 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.099 -4.494 -4.166 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.035 -6.687 -4.236 0.00 0.00 H+0 HETATM 199 H UNK 0 1.052 -5.711 -1.587 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.355 -7.436 -1.858 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.613 -5.272 -3.752 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.897 -6.118 -5.699 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.196 -7.735 -5.455 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.153 -6.391 -5.895 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.313 -7.772 -3.175 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.729 -5.897 -2.529 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.612 -5.525 -1.224 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.573 -8.081 -0.608 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.130 -7.119 -0.088 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.346 -8.984 -2.176 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.354 -3.006 -1.838 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.551 -4.071 0.075 0.00 0.00 H+0 HETATM 213 H UNK 0 1.501 -1.256 1.121 0.00 0.00 H+0 HETATM 214 H UNK 0 1.776 -3.297 0.815 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 101 4 106 CONECT 6 5 77 7 107 CONECT 7 8 6 CONECT 8 9 75 7 108 CONECT 9 8 46 10 109 CONECT 10 11 9 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 44 20 14 11 CONECT 14 13 15 110 111 CONECT 15 14 16 112 113 CONECT 16 15 19 17 18 CONECT 17 16 114 115 116 CONECT 18 16 117 118 119 CONECT 19 20 16 120 121 CONECT 20 13 19 21 122 CONECT 21 22 41 20 CONECT 22 21 23 123 CONECT 23 24 22 124 125 CONECT 24 39 23 25 126 CONECT 25 24 26 27 36 CONECT 26 25 127 128 129 CONECT 27 28 25 130 131 CONECT 28 29 30 27 132 CONECT 29 28 133 CONECT 30 28 31 32 134 CONECT 31 30 135 CONECT 32 33 34 30 36 CONECT 33 32 136 137 138 CONECT 34 35 32 139 140 CONECT 35 34 141 CONECT 36 37 32 25 142 CONECT 37 36 38 143 144 CONECT 38 37 39 145 146 CONECT 39 40 38 24 41 CONECT 40 39 147 148 149 CONECT 41 39 42 21 43 CONECT 42 41 150 151 152 CONECT 43 41 44 153 154 CONECT 44 13 45 43 155 CONECT 45 44 156 CONECT 46 47 9 CONECT 47 49 46 48 157 CONECT 48 47 158 159 160 CONECT 49 75 47 50 161 CONECT 50 49 51 CONECT 51 50 53 52 CONECT 52 51 CONECT 53 54 51 162 163 CONECT 54 56 53 55 164 CONECT 55 54 165 166 167 CONECT 56 57 54 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 60 57 168 169 CONECT 60 59 61 62 170 CONECT 61 60 171 172 173 CONECT 62 63 60 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 174 175 CONECT 66 65 67 68 176 CONECT 67 66 177 178 179 CONECT 68 66 69 CONECT 69 70 71 68 CONECT 70 69 CONECT 71 69 72 180 181 CONECT 72 71 73 74 182 CONECT 73 72 183 184 185 CONECT 74 72 186 CONECT 75 8 49 76 187 CONECT 76 75 188 CONECT 77 78 6 CONECT 78 80 77 79 189 CONECT 79 78 190 191 192 CONECT 80 101 78 81 193 CONECT 81 80 82 CONECT 82 99 83 81 194 CONECT 83 84 82 CONECT 84 85 83 195 196 CONECT 85 87 84 86 197 CONECT 86 85 198 CONECT 87 99 85 88 199 CONECT 88 87 89 CONECT 89 97 90 88 200 CONECT 90 91 89 CONECT 91 93 90 92 201 CONECT 92 91 202 203 204 CONECT 93 95 91 94 205 CONECT 94 93 206 CONECT 95 97 93 96 207 CONECT 96 95 208 CONECT 97 89 95 98 209 CONECT 98 97 210 CONECT 99 82 87 100 211 CONECT 100 99 212 CONECT 101 5 80 102 213 CONECT 102 101 214 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 5 CONECT 107 6 CONECT 108 8 CONECT 109 9 CONECT 110 14 CONECT 111 14 CONECT 112 15 CONECT 113 15 CONECT 114 17 CONECT 115 17 CONECT 116 17 CONECT 117 18 CONECT 118 18 CONECT 119 18 CONECT 120 19 CONECT 121 19 CONECT 122 20 CONECT 123 22 CONECT 124 23 CONECT 125 23 CONECT 126 24 CONECT 127 26 CONECT 128 26 CONECT 129 26 CONECT 130 27 CONECT 131 27 CONECT 132 28 CONECT 133 29 CONECT 134 30 CONECT 135 31 CONECT 136 33 CONECT 137 33 CONECT 138 33 CONECT 139 34 CONECT 140 34 CONECT 141 35 CONECT 142 36 CONECT 143 37 CONECT 144 37 CONECT 145 38 CONECT 146 38 CONECT 147 40 CONECT 148 40 CONECT 149 40 CONECT 150 42 CONECT 151 42 CONECT 152 42 CONECT 153 43 CONECT 154 43 CONECT 155 44 CONECT 156 45 CONECT 157 47 CONECT 158 48 CONECT 159 48 CONECT 160 48 CONECT 161 49 CONECT 162 53 CONECT 163 53 CONECT 164 54 CONECT 165 55 CONECT 166 55 CONECT 167 55 CONECT 168 59 CONECT 169 59 CONECT 170 60 CONECT 171 61 CONECT 172 61 CONECT 173 61 CONECT 174 65 CONECT 175 65 CONECT 176 66 CONECT 177 67 CONECT 178 67 CONECT 179 67 CONECT 180 71 CONECT 181 71 CONECT 182 72 CONECT 183 73 CONECT 184 73 CONECT 185 73 CONECT 186 74 CONECT 187 75 CONECT 188 76 CONECT 189 78 CONECT 190 79 CONECT 191 79 CONECT 192 79 CONECT 193 80 CONECT 194 82 CONECT 195 84 CONECT 196 84 CONECT 197 85 CONECT 198 86 CONECT 199 87 CONECT 200 89 CONECT 201 91 CONECT 202 92 CONECT 203 92 CONECT 204 92 CONECT 205 93 CONECT 206 94 CONECT 207 95 CONECT 208 96 CONECT 209 97 CONECT 210 98 CONECT 211 99 CONECT 212 100 CONECT 213 101 CONECT 214 102 MASTER 0 0 0 0 0 0 0 0 214 0 444 0 END SMILES for NP0037285 (perennisaponin B)[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]12C([H])([H])[H] INCHI for NP0037285 (perennisaponin B)InChI=1S/C71H112O31/c1-30(73)21-45(78)91-31(2)22-46(79)92-32(3)23-47(80)93-33(4)24-48(81)98-55-35(6)96-64(59(52(55)85)101-63-58(97-37(8)74)53(86)56(36(7)95-63)99-61-54(87)57(41(76)28-90-61)100-62-51(84)50(83)49(82)34(5)94-62)102-65(89)71-20-19-66(9,10)25-39(71)38-15-16-43-67(11)26-40(75)60(88)68(12,29-72)42(67)17-18-69(43,13)70(38,14)27-44(71)77/h15,30-36,39-44,49-64,72-73,75-77,82-88H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35+,36-,39-,40-,41+,42+,43+,44+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,67-,68-,69+,70+,71+/m0/s1 3D Structure for NP0037285 (perennisaponin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C71H112O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1461.6460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1460.71876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(acetyloxy)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-(acetyloxy)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(3S)-3-{[(3S)-3-{[(3S)-3-{[(3S)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H112O31/c1-30(73)21-45(78)91-31(2)22-46(79)92-32(3)23-47(80)93-33(4)24-48(81)98-55-35(6)96-64(59(52(55)85)101-63-58(97-37(8)74)53(86)56(36(7)95-63)99-61-54(87)57(41(76)28-90-61)100-62-51(84)50(83)49(82)34(5)94-62)102-65(89)71-20-19-66(9,10)25-39(71)38-15-16-43-67(11)26-40(75)60(88)68(12,29-72)42(67)17-18-69(43,13)70(38,14)27-44(71)77/h15,30-36,39-44,49-64,72-73,75-77,82-88H,16-29H2,1-14H3/t30-,31-,32-,33-,34-,35+,36-,39-,40-,41+,42+,43+,44+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58+,59+,60-,61-,62-,63-,64-,67-,68-,69+,70+,71+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SLXPOTIOERVLHR-PUGWDPSGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101843602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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