Showing NP-Card for Floratheasaponin A (NP0071215)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 16:35:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 16:35:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0071215 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Floratheasaponin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Floratheasaponin A is found in Camellia sinensis (L.) O.KUNTZE . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0071215 (Floratheasaponin A)
Mrv1652304282218352D
85 93 0 0 1 0 999 V2000
2.5939 1.7468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0064 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5939 3.1757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7689 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7689 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 1.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5314 2.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1189 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7061 1.7468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.9436 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8936 -1.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1592 -1.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3180 -1.0205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5232 -0.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 -1.7484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8938 -1.4128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5613 -1.8977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4750 -2.7182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5011 -2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2936 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 3.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 3.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 3.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2439 1.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8314 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 3.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 3.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 1 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 6 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
27 28 1 1 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
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29 34 1 0 0 0 0
33 35 1 6 0 0 0
35 36 1 0 0 0 0
32 37 1 1 0 0 0
31 38 1 6 0 0 0
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26 40 1 6 0 0 0
41 40 1 1 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
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45 46 1 0 0 0 0
41 46 1 0 0 0 0
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48 47 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
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48 53 1 0 0 0 0
51 54 1 1 0 0 0
50 55 1 6 0 0 0
49 56 1 1 0 0 0
45 57 1 1 0 0 0
44 58 1 1 0 0 0
25 59 1 1 0 0 0
24 60 1 6 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
14 63 1 6 0 0 0
10 64 1 6 0 0 0
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3 66 1 1 0 0 0
2 67 1 6 0 0 0
67 68 1 0 0 0 0
2 69 1 0 0 0 0
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71 72 1 0 0 0 0
1 72 1 0 0 0 0
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71 74 1 0 0 0 0
70 75 1 6 0 0 0
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76 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
69 82 1 1 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
M END
3D MOL for NP0071215 (Floratheasaponin A)
RDKit 3D
177185 0 0 0 0 0 0 0 0999 V2000
13.1486 4.3559 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6042 2.9468 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7862 1.9212 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3673 0.5587 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3527 2.1631 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8712 3.3211 0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4213 1.1386 0.6906 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9997 1.3702 0.7092 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4857 0.8298 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9361 1.6641 -1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8698 1.2888 -2.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3470 2.1565 -3.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3692 0.1194 -2.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 0.5302 -0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9134 -0.3481 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3312 0.3113 -3.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7084 -0.4185 0.4849 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2017 -0.0540 1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3989 0.8071 1.9251 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4806 -0.0014 2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 1.9883 2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 -0.7006 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -1.9534 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -2.3907 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 -1.2796 0.3734 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0556 -1.5880 0.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6995 -1.8179 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6855 -3.2347 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 -2.0753 1.0611 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.3995 0.4347 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.7020 -0.9370 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0845 -0.1652 3.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2363 1.7846 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0281 2.2339 3.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8704 2.8540 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4685 0.1592 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 -1.5575 3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -0.4113 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 0.0904 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 0.4040 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7366 1.3258 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 -0.3321 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 1.6073 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.8431 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9385 1.7411 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 1.9255 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 -1.1115 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0327 0.6378 -2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 0.1937 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 -0.2959 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 0.7601 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 1.5513 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0494 2.1701 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8615 2.4307 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0189 1.9015 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3919 3.6483 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
9 14 1 0
14 15 1 6
15 16 1 0
14 84 1 0
84 85 1 0
84 83 1 0
83 81 1 0
81 82 1 1
81 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 6
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
40 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
34 35 1 0
35 37 1 0
35 36 2 0
30 73 1 0
73 74 1 1
73 75 1 0
73 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 6
22 17 1 0
17 18 1 0
18 19 1 0
19 20 1 1
19 21 1 0
19 8 1 0
17 14 1 0
79 81 1 0
79 25 1 0
76 26 1 0
60 32 1 0
71 62 1 0
49 42 1 0
58 51 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
4 90 1 0
4 91 1 0
4 92 1 0
8 93 1 6
9 94 1 6
12 95 1 0
12 96 1 0
12 97 1 0
15 98 1 0
15 99 1 0
16100 1 0
84176 1 6
85177 1 0
83174 1 0
83175 1 0
82171 1 0
82172 1 0
82173 1 0
23110 1 0
24111 1 0
24112 1 0
25113 1 1
27114 1 0
27115 1 0
27116 1 0
28117 1 0
28118 1 0
29119 1 0
29120 1 0
30121 1 1
32122 1 1
34123 1 6
38125 1 6
39126 1 0
40127 1 6
42128 1 6
44129 1 0
44130 1 0
45131 1 6
46132 1 0
47133 1 1
48134 1 0
49135 1 1
51136 1 1
53137 1 0
53138 1 0
54139 1 6
55140 1 0
56141 1 1
57142 1 0
58143 1 6
59144 1 0
60145 1 1
62146 1 1
64147 1 1
65148 1 0
65149 1 0
66150 1 0
67151 1 6
68152 1 0
69153 1 1
70154 1 0
71155 1 6
72156 1 0
37124 1 0
74157 1 0
74158 1 0
74159 1 0
75160 1 0
75161 1 0
75162 1 0
76163 1 1
77164 1 0
77165 1 0
78166 1 0
78167 1 0
80168 1 0
80169 1 0
80170 1 0
17101 1 6
18102 1 0
18103 1 0
20104 1 0
20105 1 0
20106 1 0
21107 1 0
21108 1 0
21109 1 0
M END
3D SDF for NP0071215 (Floratheasaponin A)
Mrv1652304282218352D
85 93 0 0 1 0 999 V2000
2.5939 1.7468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0064 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5939 3.1757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7689 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7689 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5314 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1189 1.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5314 2.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1189 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7061 1.7468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1186 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9436 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3561 1.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9436 2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 3.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6433 2.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 1.0323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1811 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 -0.3967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4186 -0.3967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8311 0.3178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4186 1.0323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8311 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 1.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0686 2.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8936 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3061 1.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8936 1.0323 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0686 1.0323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3061 0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1311 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1311 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3061 3.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 3.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6561 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0686 -0.3967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8936 -0.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3061 -1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8936 -1.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1592 -1.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3180 -1.0205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5232 -0.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1401 -1.7484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8938 -1.4128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5613 -1.8977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4750 -2.7182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5011 -2.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 -2.5688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8401 -1.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 -2.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4813 -2.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 -2.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3061 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0831 -1.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 -1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 -1.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3561 -1.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 3.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 3.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4189 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 3.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 2.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2439 1.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8314 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0064 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 -0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 3.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 3.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4814 2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 1 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
17 21 1 6 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
27 28 1 1 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
29 34 1 0 0 0 0
33 35 1 6 0 0 0
35 36 1 0 0 0 0
32 37 1 1 0 0 0
31 38 1 6 0 0 0
30 39 1 1 0 0 0
26 40 1 6 0 0 0
41 40 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 6 0 0 0
48 47 1 6 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
48 53 1 0 0 0 0
51 54 1 1 0 0 0
50 55 1 6 0 0 0
49 56 1 1 0 0 0
45 57 1 1 0 0 0
44 58 1 1 0 0 0
25 59 1 1 0 0 0
24 60 1 6 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
14 63 1 6 0 0 0
10 64 1 6 0 0 0
5 65 1 1 0 0 0
3 66 1 1 0 0 0
2 67 1 6 0 0 0
67 68 1 0 0 0 0
2 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
1 72 1 0 0 0 0
71 73 1 0 0 0 0
71 74 1 0 0 0 0
70 75 1 6 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
78 81 1 0 0 0 0
69 82 1 1 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0071215
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-77-52)83-50-39(70)35(66)28(63)21-76-50/h11-12,27-47,50-53,60-61,63-72H,13-23H2,1-10H3,(H,73,74)/b24-11-/t27-,28+,29-,30+,31-,32+,33+,34-,35-,36?,37+,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1
> <INCHI_KEY>
PJXRLTHWHNMGKR-ZYPYJGPMSA-N
> <FORMULA>
C59H92O26
> <MOLECULAR_WEIGHT>
1217.359
> <EXACT_MASS>
1216.587683082
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
128.10282859509505
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
-0.10658411899999988
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.9119426126771
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
406.5
> <JCHEM_REFRACTIVITY>
288.4974000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0071215 (Floratheasaponin A)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 4.842 3.261 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.612 4.594 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 4.842 5.928 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.302 5.928 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.532 4.594 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 3.302 3.261 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.532 1.927 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.992 1.927 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.222 3.261 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.992 4.594 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.222 5.928 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.318 5.928 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.088 4.594 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.318 3.261 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.088 1.927 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.628 1.927 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.398 3.261 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.628 4.594 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.682 6.133 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.934 5.410 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.938 3.261 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -6.708 1.927 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.938 0.593 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.708 -0.740 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.248 -0.740 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.018 0.593 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.248 1.927 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -9.018 3.261 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -10.558 3.261 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -11.328 4.594 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.868 4.594 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -13.638 3.261 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -12.868 1.927 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -11.328 1.927 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -13.638 0.593 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -15.178 0.593 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -15.178 3.261 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -13.638 5.928 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -10.558 5.928 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -10.558 0.593 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -11.328 -0.740 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -12.868 -0.740 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -13.638 -2.074 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.868 -3.408 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -11.497 -2.777 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.927 -1.905 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -8.443 -1.695 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.728 -3.264 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.135 -2.637 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -10.381 -3.542 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.220 -5.074 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.402 -5.193 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.567 -4.795 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -10.902 -3.693 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -8.916 -4.018 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -8.365 -3.971 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -11.211 -4.936 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -13.638 -4.741 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -7.622 -2.147 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.938 -2.074 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.708 -3.408 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -4.398 -2.074 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.548 1.927 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 1.762 5.928 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 2.693 6.126 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 5.612 7.262 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 6.382 5.928 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 6.543 7.460 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 7.152 4.594 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.922 3.261 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 7.152 1.927 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 5.612 1.927 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 8.458 1.111 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 7.206 0.388 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 9.462 3.261 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 10.232 1.927 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 9.462 0.593 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 11.772 1.927 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 12.542 0.593 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 11.772 -0.740 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 12.542 3.261 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 7.922 5.928 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 9.462 5.928 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 10.232 7.262 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 10.232 4.594 0.000 0.00 0.00 C+0 CONECT 1 2 6 72 CONECT 2 1 3 67 69 CONECT 3 2 4 66 CONECT 4 3 5 CONECT 5 4 6 10 65 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 14 CONECT 10 9 5 11 64 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 18 CONECT 14 13 9 15 63 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 21 CONECT 18 17 13 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 17 22 CONECT 22 21 23 27 CONECT 23 22 24 CONECT 24 23 25 60 CONECT 25 24 26 59 CONECT 26 25 27 40 CONECT 27 26 22 28 CONECT 28 27 29 CONECT 29 28 30 34 CONECT 30 29 31 39 CONECT 31 30 32 38 CONECT 32 31 33 37 CONECT 33 32 34 35 CONECT 34 33 29 CONECT 35 33 36 CONECT 36 35 CONECT 37 32 CONECT 38 31 CONECT 39 30 CONECT 40 26 41 CONECT 41 40 42 46 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 58 CONECT 45 44 46 57 CONECT 46 45 41 47 CONECT 47 46 48 CONECT 48 47 49 53 CONECT 49 48 50 56 CONECT 50 49 51 55 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 48 CONECT 54 51 CONECT 55 50 CONECT 56 49 CONECT 57 45 CONECT 58 44 CONECT 59 25 CONECT 60 24 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 14 CONECT 64 10 CONECT 65 5 CONECT 66 3 CONECT 67 2 68 CONECT 68 67 CONECT 69 2 70 82 CONECT 70 69 71 75 CONECT 71 70 72 73 74 CONECT 72 71 1 CONECT 73 71 CONECT 74 71 CONECT 75 70 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 81 CONECT 79 78 80 CONECT 80 79 CONECT 81 78 CONECT 82 69 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 MASTER 0 0 0 0 0 0 0 0 85 0 186 0 END SMILES for NP0071215 (Floratheasaponin A)C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C INCHI for NP0071215 (Floratheasaponin A)InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-77-52)83-50-39(70)35(66)28(63)21-76-50/h11-12,27-47,50-53,60-61,63-72H,13-23H2,1-10H3,(H,73,74)/b24-11-/t27-,28+,29-,30+,31-,32+,33+,34-,35-,36?,37+,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1 3D Structure for NP0071215 (Floratheasaponin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H92O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1217.3590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1216.58768 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-(acetyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H92O26/c1-11-24(2)49(75)85-46-47(78-25(3)62)59(23-61)27(18-54(46,4)5)26-12-13-32-56(8)16-15-34(55(6,7)31(56)14-17-57(32,9)58(26,10)19-33(59)65)80-53-45(84-51-40(71)38(69)37(68)30(20-60)79-51)42(41(72)43(82-53)48(73)74)81-52-44(36(67)29(64)22-77-52)83-50-39(70)35(66)28(63)21-76-50/h11-12,27-47,50-53,60-61,63-72H,13-23H2,1-10H3,(H,73,74)/b24-11-/t27-,28+,29-,30+,31-,32+,33+,34-,35-,36?,37+,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,56-,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PJXRLTHWHNMGKR-ZYPYJGPMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||