Showing NP-Card for pulsatilloside F (NP0042323)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:00:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042323 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pulsatilloside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | pulsatilloside F is found in Pulsatilla koreana. pulsatilloside F was first documented in 2013 (Li, W., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042323 (pulsatilloside F)
Mrv1652306212102003D
244256 0 0 0 0 999 V2000
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M END
3D MOL for NP0042323 (pulsatilloside F)
RDKit 3D
244256 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0042323 (pulsatilloside F)
Mrv1652306212102003D
244256 0 0 0 0 999 V2000
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11.0156 -3.1601 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7568 -3.5839 4.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2502 -3.6556 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -1.4795 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6584 -3.2812 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 -0.8426 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 -1.0831 -3.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6444 1.5651 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 -1.3288 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 -0.1473 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 1.1163 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 0.0320 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 1.1109 -5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 0.8200 -8.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8898 2.7367 -9.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 2.2562 -8.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4434 4.4032 -8.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1448 2.7438 -8.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7043 0.6899 -7.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 3.4761 -6.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 4.7774 -7.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 3.9195 -5.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4273 3.3840 -3.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -0.0866 -5.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 -1.8109 -6.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 -2.3416 -3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 -3.1799 -4.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4532 -3.8596 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8074 -3.2285 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
70 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
87 85 1 0 0 0 0
85 83 1 0 0 0 0
83 80 1 0 0 0 0
80 79 1 0 0 0 0
12 19 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
79 78 1 0 0 0 0
19 17 1 0 0 0 0
17 68 1 0 0 0 0
83 84 1 0 0 0 0
22 21 2 0 0 0 0
85 86 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
87 88 1 0 0 0 0
70 72 1 6 0 0 0
70 71 1 0 0 0 0
81 82 1 0 0 0 0
12 13 1 1 0 0 0
22 68 1 0 0 0 0
58 56 1 0 0 0 0
56 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
22 23 1 0 0 0 0
68 67 1 0 0 0 0
67 66 1 0 0 0 0
66 30 1 0 0 0 0
40 39 1 0 0 0 0
17 18 1 1 0 0 0
44 45 1 0 0 0 0
68 69 1 6 0 0 0
9 8 1 0 0 0 0
23 30 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
52 53 1 0 0 0 0
42 43 1 0 0 0 0
91 93 1 0 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
93117 1 0 0 0 0
30 31 1 1 0 0 0
117 2 1 0 0 0 0
25 26 1 6 0 0 0
2 3 1 0 0 0 0
25 27 1 0 0 0 0
3 4 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
4 91 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
117118 1 0 0 0 0
93 94 1 0 0 0 0
39 38 1 0 0 0 0
46 45 1 0 0 0 0
54 52 1 0 0 0 0
52 50 1 0 0 0 0
102111 1 0 0 0 0
111109 1 0 0 0 0
109107 1 0 0 0 0
107104 1 0 0 0 0
104103 1 0 0 0 0
103102 1 0 0 0 0
107108 1 0 0 0 0
109110 1 0 0 0 0
111112 1 0 0 0 0
105106 1 0 0 0 0
50 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
46 54 1 0 0 0 0
7 6 1 0 0 0 0
6 89 1 0 0 0 0
89 76 1 0 0 0 0
76 75 1 0 0 0 0
75 74 1 0 0 0 0
95115 1 0 0 0 0
115113 1 0 0 0 0
113100 1 0 0 0 0
100 97 1 0 0 0 0
97 96 1 0 0 0 0
96 95 1 0 0 0 0
100101 1 0 0 0 0
113114 1 0 0 0 0
115116 1 0 0 0 0
98 99 1 0 0 0 0
74 7 1 0 0 0 0
76 77 1 0 0 0 0
89 90 1 0 0 0 0
6 5 1 0 0 0 0
10 9 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
39 58 1 0 0 0 0
78 87 1 0 0 0 0
34 64 1 0 0 0 0
64 62 1 0 0 0 0
62 60 1 0 0 0 0
60 36 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
60 61 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
34 33 1 0 0 0 0
10 11 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
9 70 1 0 0 0 0
72 73 1 0 0 0 0
54 55 1 0 0 0 0
41 42 1 0 0 0 0
80 81 1 0 0 0 0
78 77 1 0 0 0 0
91 92 1 0 0 0 0
7 8 1 0 0 0 0
104105 1 0 0 0 0
102101 1 0 0 0 0
95 94 1 0 0 0 0
97 98 1 0 0 0 0
55179 1 0 0 0 0
54178 1 1 0 0 0
48170 1 1 0 0 0
49171 1 0 0 0 0
49172 1 0 0 0 0
49173 1 0 0 0 0
46169 1 1 0 0 0
50174 1 6 0 0 0
51175 1 0 0 0 0
52176 1 1 0 0 0
53177 1 0 0 0 0
39163 1 1 0 0 0
44168 1 6 0 0 0
56180 1 1 0 0 0
57181 1 0 0 0 0
58182 1 6 0 0 0
59183 1 0 0 0 0
42165 1 0 0 0 0
42166 1 0 0 0 0
41164 1 1 0 0 0
43167 1 0 0 0 0
78206 1 1 0 0 0
83211 1 1 0 0 0
84212 1 0 0 0 0
85213 1 6 0 0 0
86214 1 0 0 0 0
87215 1 6 0 0 0
88216 1 0 0 0 0
81208 1 0 0 0 0
81209 1 0 0 0 0
80207 1 1 0 0 0
82210 1 0 0 0 0
92220 1 0 0 0 0
91219 1 1 0 0 0
2122 1 6 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
4123 1 1 0 0 0
117243 1 6 0 0 0
118244 1 0 0 0 0
93221 1 1 0 0 0
7125 1 1 0 0 0
76205 1 1 0 0 0
89217 1 1 0 0 0
90218 1 0 0 0 0
6124 1 6 0 0 0
75203 1 0 0 0 0
75204 1 0 0 0 0
10127 1 0 0 0 0
10128 1 0 0 0 0
9126 1 6 0 0 0
11129 1 0 0 0 0
11130 1 0 0 0 0
14134 1 6 0 0 0
15135 1 0 0 0 0
15136 1 0 0 0 0
16137 1 0 0 0 0
16138 1 0 0 0 0
19142 1 1 0 0 0
21145 1 0 0 0 0
20143 1 0 0 0 0
20144 1 0 0 0 0
72200 1 0 0 0 0
72201 1 0 0 0 0
71197 1 0 0 0 0
71198 1 0 0 0 0
71199 1 0 0 0 0
13131 1 0 0 0 0
13132 1 0 0 0 0
13133 1 0 0 0 0
67192 1 0 0 0 0
67193 1 0 0 0 0
66190 1 0 0 0 0
66191 1 0 0 0 0
18139 1 0 0 0 0
18140 1 0 0 0 0
18141 1 0 0 0 0
69194 1 0 0 0 0
69195 1 0 0 0 0
69196 1 0 0 0 0
23146 1 6 0 0 0
29157 1 0 0 0 0
29158 1 0 0 0 0
28155 1 0 0 0 0
28156 1 0 0 0 0
24147 1 0 0 0 0
24148 1 0 0 0 0
26149 1 0 0 0 0
26150 1 0 0 0 0
26151 1 0 0 0 0
27152 1 0 0 0 0
27153 1 0 0 0 0
27154 1 0 0 0 0
102228 1 1 0 0 0
107233 1 6 0 0 0
108234 1 0 0 0 0
109235 1 1 0 0 0
110236 1 0 0 0 0
111237 1 6 0 0 0
112238 1 0 0 0 0
105230 1 0 0 0 0
105231 1 0 0 0 0
104229 1 6 0 0 0
106232 1 0 0 0 0
95222 1 6 0 0 0
100227 1 1 0 0 0
113239 1 6 0 0 0
114240 1 0 0 0 0
115241 1 1 0 0 0
116242 1 0 0 0 0
98224 1 0 0 0 0
98225 1 0 0 0 0
97223 1 1 0 0 0
99226 1 0 0 0 0
65189 1 0 0 0 0
34159 1 1 0 0 0
60184 1 6 0 0 0
61185 1 0 0 0 0
62186 1 1 0 0 0
63187 1 0 0 0 0
64188 1 6 0 0 0
36160 1 1 0 0 0
37161 1 0 0 0 0
37162 1 0 0 0 0
73202 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042323
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[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])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([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/C77H126O41/c1-27-40(83)46(89)52(95)64(105-27)114-59-33(22-80)109-63(56(99)50(59)93)103-24-35-44(87)49(92)55(98)68(111-35)118-71(102)77-17-15-72(3,4)19-30(77)29-9-10-38-73(5)13-12-39(74(6,26-82)37(73)11-14-76(38,8)75(29,7)16-18-77)113-70-62(45(88)36(25-104-70)112-65-53(96)47(90)42(85)31(20-78)107-65)117-69-58(101)61(41(84)28(2)106-69)116-67-57(100)51(94)60(34(23-81)110-67)115-66-54(97)48(91)43(86)32(21-79)108-66/h9,27-28,30-70,78-101H,10-26H2,1-8H3/t27-,28-,30+,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42+,43+,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,73-,74-,75+,76+,77-/m0/s1
> <INCHI_KEY>
QMOVGMURGMVUPJ-OSYPKWRQSA-N
> <FORMULA>
C77H126O41
> <MOLECULAR_WEIGHT>
1707.814
> <EXACT_MASS>
1706.777453477
> <JCHEM_ACCEPTOR_COUNT>
40
> <JCHEM_ATOM_COUNT>
244
> <JCHEM_AVERAGE_POLARIZABILITY>
172.1325841454505
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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>
-0.37
> <JCHEM_LOGP>
-6.625700460999999
> <ALOGPS_LOGS>
-2.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.871554183589872
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507814018427979
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864365801949814
> <JCHEM_POLAR_SURFACE_AREA>
650.2700000000003
> <JCHEM_REFRACTIVITY>
385.67359999999974
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.35e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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 NP0042323 (pulsatilloside F)
RDKit 3D
244256 0 0 0 0 0 0 0 0999 V2000
6.8730 -3.7456 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0153 -2.5054 -0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6997 -1.8695 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 -2.4298 1.1254 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3245 -1.7729 2.3711 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 -1.7275 3.2951 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0407 -0.7230 4.4161 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0294 0.6171 3.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 1.0716 3.3891 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8918 1.5591 4.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 2.1138 4.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 3.2607 2.9956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2593 4.4818 3.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 2.7408 1.8396 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6623 3.7166 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2688 4.0962 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2980 4.6897 1.1821 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8654 6.0752 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 3.6585 2.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5339 2.3782 1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 2.5659 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 3.6991 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4741 3.9080 -0.0786 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2427 2.6726 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6157 3.0410 -1.2141 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4330 3.7761 -2.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3957 1.7439 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4414 3.9097 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 5.1122 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 4.7888 0.9087 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4309 4.1332 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 4.6010 3.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0924 2.9518 2.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1559 2.1788 3.4365 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0899 0.7966 3.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0805 -0.1053 4.1660 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9445 -1.5417 3.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -1.6658 2.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 -2.4888 1.6964 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5710 -2.9294 1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5279 -3.7486 0.1846 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0812 -4.2492 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 -3.1489 0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 -2.9607 -1.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9080 -3.8564 -2.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 -3.2264 -3.4615 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4132 -3.1419 -3.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 -4.4215 -4.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4930 -4.1622 -4.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3212 -5.2394 -5.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8887 -6.5495 -5.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 -5.3690 -4.7724 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1716 -6.0171 -5.8749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 -3.9965 -4.5191 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1720 -3.3053 -5.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4096 -2.4437 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8685 -1.5252 -1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5142 -1.6918 0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9158 -1.4341 0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 0.0471 4.9731 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3766 -0.7365 6.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5785 1.5125 5.3722 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8619 1.6775 6.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4928 2.4351 4.1562 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6456 3.7901 4.5926 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 6.1297 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 5.9708 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 4.9544 0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0525 5.5450 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0332 2.1722 2.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0042 3.2517 2.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7515 1.4465 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2997 2.3387 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9655 -0.7293 5.5021 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1012 -2.0086 6.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 -3.0441 5.1280 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9269 -2.6675 4.6308 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0144 -3.3148 5.3069 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0837 -2.8254 6.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3157 -3.0345 7.3469 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9148 -1.6610 7.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0042323 (pulsatilloside F)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 6.873 -3.746 -0.545 0.00 0.00 C+0 HETATM 2 C UNK 0 6.015 -2.505 -0.781 0.00 0.00 C+0 HETATM 3 O UNK 0 5.700 -1.869 0.465 0.00 0.00 O+0 HETATM 4 C UNK 0 4.569 -2.430 1.125 0.00 0.00 C+0 HETATM 5 O UNK 0 4.324 -1.773 2.371 0.00 0.00 O+0 HETATM 6 C UNK 0 5.432 -1.728 3.295 0.00 0.00 C+0 HETATM 7 C UNK 0 5.041 -0.723 4.416 0.00 0.00 C+0 HETATM 8 O UNK 0 5.029 0.617 3.902 0.00 0.00 O+0 HETATM 9 C UNK 0 3.772 1.072 3.389 0.00 0.00 C+0 HETATM 10 C UNK 0 2.892 1.559 4.545 0.00 0.00 C+0 HETATM 11 C UNK 0 1.555 2.114 4.046 0.00 0.00 C+0 HETATM 12 C UNK 0 1.691 3.261 2.996 0.00 0.00 C+0 HETATM 13 C UNK 0 2.259 4.482 3.767 0.00 0.00 C+0 HETATM 14 C UNK 0 2.627 2.741 1.840 0.00 0.00 C+0 HETATM 15 C UNK 0 2.662 3.717 0.650 0.00 0.00 C+0 HETATM 16 C UNK 0 1.269 4.096 0.121 0.00 0.00 C+0 HETATM 17 C UNK 0 0.298 4.690 1.182 0.00 0.00 C+0 HETATM 18 C UNK 0 0.865 6.075 1.613 0.00 0.00 C+0 HETATM 19 C UNK 0 0.255 3.659 2.384 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.534 2.378 1.987 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.749 2.566 1.152 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.081 3.699 0.521 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.474 3.908 -0.079 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.243 2.673 -0.593 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.616 3.041 -1.214 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.433 3.776 -2.558 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.396 1.744 -1.500 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.441 3.910 -0.240 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.685 5.112 0.337 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.284 4.789 0.909 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.431 4.133 2.307 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.982 4.601 3.346 0.00 0.00 O+0 HETATM 33 O UNK 0 -5.092 2.952 2.233 0.00 0.00 O+0 HETATM 34 C UNK 0 -5.156 2.179 3.437 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.090 0.797 3.049 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.080 -0.105 4.166 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.944 -1.542 3.631 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.747 -1.666 2.861 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.889 -2.489 1.696 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.571 -2.929 1.359 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.528 -3.749 0.185 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.081 -4.249 0.061 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.169 -3.149 0.103 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.984 -2.961 -1.062 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.908 -3.856 -2.187 0.00 0.00 O+0 HETATM 46 C UNK 0 -3.031 -3.226 -3.462 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.413 -3.142 -3.834 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.035 -4.422 -4.031 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.493 -4.162 -4.399 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.321 -5.239 -5.113 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.889 -6.550 -5.223 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.833 -5.369 -4.772 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.172 -6.017 -5.875 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.211 -3.997 -4.519 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.172 -3.305 -5.783 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.410 -2.444 -0.799 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.869 -1.525 -1.805 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.514 -1.692 0.533 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.916 -1.434 0.750 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.381 0.047 4.973 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.377 -0.737 6.172 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.579 1.513 5.372 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.862 1.678 6.001 0.00 0.00 O+0 HETATM 64 C UNK 0 -6.493 2.435 4.156 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.646 3.790 4.593 0.00 0.00 O+0 HETATM 66 C UNK 0 -3.505 6.130 1.089 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.006 5.971 1.445 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.196 4.954 0.568 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.052 5.545 -0.869 0.00 0.00 C+0 HETATM 70 C UNK 0 4.033 2.172 2.303 0.00 0.00 C+0 HETATM 71 C UNK 0 5.004 3.252 2.829 0.00 0.00 C+0 HETATM 72 C UNK 0 4.752 1.446 1.117 0.00 0.00 C+0 HETATM 73 O UNK 0 5.300 2.339 0.152 0.00 0.00 O+0 HETATM 74 O UNK 0 5.965 -0.729 5.502 0.00 0.00 O+0 HETATM 75 C UNK 0 6.101 -2.009 6.116 0.00 0.00 C+0 HETATM 76 C UNK 0 6.632 -3.044 5.128 0.00 0.00 C+0 HETATM 77 O UNK 0 7.927 -2.668 4.631 0.00 0.00 O+0 HETATM 78 C UNK 0 9.014 -3.315 5.307 0.00 0.00 C+0 HETATM 79 O UNK 0 9.084 -2.825 6.640 0.00 0.00 O+0 HETATM 80 C UNK 0 10.316 -3.034 7.347 0.00 0.00 C+0 HETATM 81 C UNK 0 10.915 -1.661 7.697 0.00 0.00 C+0 HETATM 82 O UNK 0 11.565 -1.055 6.579 0.00 0.00 O+0 HETATM 83 C UNK 0 11.319 -3.971 6.652 0.00 0.00 C+0 HETATM 84 O UNK 0 10.816 -5.314 6.786 0.00 0.00 O+0 HETATM 85 C UNK 0 11.508 -3.667 5.159 0.00 0.00 C+0 HETATM 86 O UNK 0 12.669 -2.851 4.942 0.00 0.00 O+0 HETATM 87 C UNK 0 10.289 -2.997 4.511 0.00 0.00 C+0 HETATM 88 O UNK 0 10.188 -3.445 3.144 0.00 0.00 O+0 HETATM 89 C UNK 0 5.709 -3.116 3.907 0.00 0.00 C+0 HETATM 90 O UNK 0 6.332 -3.990 2.946 0.00 0.00 O+0 HETATM 91 C UNK 0 3.287 -2.248 0.271 0.00 0.00 C+0 HETATM 92 O UNK 0 2.534 -3.478 0.317 0.00 0.00 O+0 HETATM 93 C UNK 0 3.628 -1.889 -1.186 0.00 0.00 C+0 HETATM 94 O UNK 0 2.441 -2.057 -1.978 0.00 0.00 O+0 HETATM 95 C UNK 0 2.352 -1.138 -3.073 0.00 0.00 C+0 HETATM 96 O UNK 0 2.052 0.181 -2.624 0.00 0.00 O+0 HETATM 97 C UNK 0 0.668 0.505 -2.486 0.00 0.00 C+0 HETATM 98 C UNK 0 0.020 -0.263 -1.329 0.00 0.00 C+0 HETATM 99 O UNK 0 -1.314 0.170 -1.093 0.00 0.00 O+0 HETATM 100 C UNK 0 -0.117 0.358 -3.815 0.00 0.00 C+0 HETATM 101 O UNK 0 -0.205 1.681 -4.390 0.00 0.00 O+0 HETATM 102 C UNK 0 -1.165 1.794 -5.455 0.00 0.00 C+0 HETATM 103 O UNK 0 -0.531 1.493 -6.692 0.00 0.00 O+0 HETATM 104 C UNK 0 -1.303 1.787 -7.868 0.00 0.00 C+0 HETATM 105 C UNK 0 -0.445 2.675 -8.786 0.00 0.00 C+0 HETATM 106 O UNK 0 -0.322 4.004 -8.280 0.00 0.00 O+0 HETATM 107 C UNK 0 -2.710 2.367 -7.606 0.00 0.00 C+0 HETATM 108 O UNK 0 -3.564 1.294 -7.161 0.00 0.00 O+0 HETATM 109 C UNK 0 -2.730 3.463 -6.524 0.00 0.00 C+0 HETATM 110 O UNK 0 -2.587 4.757 -7.136 0.00 0.00 O+0 HETATM 111 C UNK 0 -1.645 3.255 -5.455 0.00 0.00 C+0 HETATM 112 O UNK 0 -2.141 3.628 -4.156 0.00 0.00 O+0 HETATM 113 C UNK 0 0.573 -0.617 -4.784 0.00 0.00 C+0 HETATM 114 O UNK 0 -0.412 -1.264 -5.626 0.00 0.00 O+0 HETATM 115 C UNK 0 1.306 -1.722 -4.039 0.00 0.00 C+0 HETATM 116 O UNK 0 1.907 -2.617 -4.997 0.00 0.00 O+0 HETATM 117 C UNK 0 4.767 -2.815 -1.642 0.00 0.00 C+0 HETATM 118 O UNK 0 5.060 -2.643 -3.034 0.00 0.00 O+0 HETATM 119 H UNK 0 7.232 -4.163 -1.491 0.00 0.00 H+0 HETATM 120 H UNK 0 7.738 -3.498 0.080 0.00 0.00 H+0 HETATM 121 H UNK 0 6.315 -4.525 -0.018 0.00 0.00 H+0 HETATM 122 H UNK 0 6.643 -1.787 -1.322 0.00 0.00 H+0 HETATM 123 H UNK 0 4.725 -3.495 1.316 0.00 0.00 H+0 HETATM 124 H UNK 0 6.319 -1.351 2.772 0.00 0.00 H+0 HETATM 125 H UNK 0 4.049 -0.973 4.814 0.00 0.00 H+0 HETATM 126 H UNK 0 3.244 0.244 2.902 0.00 0.00 H+0 HETATM 127 H UNK 0 3.435 2.279 5.164 0.00 0.00 H+0 HETATM 128 H UNK 0 2.683 0.725 5.226 0.00 0.00 H+0 HETATM 129 H UNK 0 0.960 2.457 4.902 0.00 0.00 H+0 HETATM 130 H UNK 0 1.020 1.259 3.620 0.00 0.00 H+0 HETATM 131 H UNK 0 2.848 4.205 4.644 0.00 0.00 H+0 HETATM 132 H UNK 0 2.914 5.104 3.157 0.00 0.00 H+0 HETATM 133 H UNK 0 1.456 5.108 4.170 0.00 0.00 H+0 HETATM 134 H UNK 0 2.128 1.851 1.431 0.00 0.00 H+0 HETATM 135 H UNK 0 3.178 3.255 -0.197 0.00 0.00 H+0 HETATM 136 H UNK 0 3.236 4.614 0.896 0.00 0.00 H+0 HETATM 137 H UNK 0 1.428 4.811 -0.696 0.00 0.00 H+0 HETATM 138 H UNK 0 0.820 3.207 -0.339 0.00 0.00 H+0 HETATM 139 H UNK 0 0.661 6.853 0.871 0.00 0.00 H+0 HETATM 140 H UNK 0 0.431 6.410 2.560 0.00 0.00 H+0 HETATM 141 H UNK 0 1.948 6.095 1.716 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.322 4.127 3.195 0.00 0.00 H+0 HETATM 143 H UNK 0 0.095 1.653 1.464 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.876 1.892 2.909 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.433 1.718 1.164 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.326 4.491 -0.992 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.629 2.159 -1.346 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.395 1.939 0.204 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.928 4.740 -2.446 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.402 3.975 -3.030 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.845 3.172 -3.258 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.371 1.958 -1.952 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.844 1.094 -2.187 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.577 1.183 -0.577 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.344 4.278 -0.745 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.813 3.291 0.585 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.591 5.861 -0.460 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.307 5.576 1.113 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.297 2.398 4.084 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.201 0.114 4.785 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.832 -1.809 3.052 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.871 -2.252 4.462 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.494 -3.368 1.952 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.170 -4.628 0.327 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.911 -4.814 -0.859 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.835 -4.894 0.911 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.478 -2.607 0.861 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.314 -2.116 -1.236 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.648 -2.200 -3.422 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.033 -4.971 -3.080 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.052 -5.095 -4.520 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.980 -3.565 -3.620 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.565 -3.585 -5.327 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.435 -4.759 -6.093 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.253 -7.060 -5.764 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.705 -6.023 -3.902 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.983 -5.295 -6.511 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.173 -4.125 -4.191 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.767 -2.423 -5.622 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.120 -3.281 -0.814 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.971 -2.030 -2.639 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.026 -0.712 0.455 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.193 -0.945 -0.051 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.248 -0.269 4.378 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.587 -1.656 5.930 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.840 1.811 6.128 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.883 1.007 6.713 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.329 2.236 3.474 0.00 0.00 H+0 HETATM 189 H UNK 0 -7.415 3.782 5.195 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.983 6.745 1.863 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.574 6.718 0.165 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.564 6.972 1.373 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.927 5.683 2.499 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.770 4.770 -1.590 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.972 6.007 -1.240 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.301 6.337 -0.920 0.00 0.00 H+0 HETATM 197 H UNK 0 4.742 3.614 3.823 0.00 0.00 H+0 HETATM 198 H UNK 0 6.022 2.853 2.918 0.00 0.00 H+0 HETATM 199 H UNK 0 5.058 4.115 2.160 0.00 0.00 H+0 HETATM 200 H UNK 0 4.049 0.790 0.595 0.00 0.00 H+0 HETATM 201 H UNK 0 5.577 0.819 1.468 0.00 0.00 H+0 HETATM 202 H UNK 0 6.117 2.702 0.533 0.00 0.00 H+0 HETATM 203 H UNK 0 6.788 -1.882 6.957 0.00 0.00 H+0 HETATM 204 H UNK 0 5.132 -2.316 6.526 0.00 0.00 H+0 HETATM 205 H UNK 0 6.684 -4.035 5.595 0.00 0.00 H+0 HETATM 206 H UNK 0 8.830 -4.396 5.304 0.00 0.00 H+0 HETATM 207 H UNK 0 10.010 -3.495 8.295 0.00 0.00 H+0 HETATM 208 H UNK 0 10.125 -0.983 8.038 0.00 0.00 H+0 HETATM 209 H UNK 0 11.661 -1.764 8.491 0.00 0.00 H+0 HETATM 210 H UNK 0 11.570 -0.094 6.757 0.00 0.00 H+0 HETATM 211 H UNK 0 12.277 -3.944 7.184 0.00 0.00 H+0 HETATM 212 H UNK 0 11.518 -5.918 6.480 0.00 0.00 H+0 HETATM 213 H UNK 0 11.722 -4.604 4.630 0.00 0.00 H+0 HETATM 214 H UNK 0 12.503 -2.009 5.425 0.00 0.00 H+0 HETATM 215 H UNK 0 10.417 -1.910 4.455 0.00 0.00 H+0 HETATM 216 H UNK 0 11.016 -3.160 2.713 0.00 0.00 H+0 HETATM 217 H UNK 0 4.757 -3.584 4.183 0.00 0.00 H+0 HETATM 218 H UNK 0 7.250 -3.656 2.850 0.00 0.00 H+0 HETATM 219 H UNK 0 2.631 -1.480 0.697 0.00 0.00 H+0 HETATM 220 H UNK 0 1.658 -3.281 -0.087 0.00 0.00 H+0 HETATM 221 H UNK 0 3.957 -0.843 -1.236 0.00 0.00 H+0 HETATM 222 H UNK 0 3.316 -1.083 -3.586 0.00 0.00 H+0 HETATM 223 H UNK 0 0.644 1.565 -2.201 0.00 0.00 H+0 HETATM 224 H UNK 0 -0.023 -1.329 -1.552 0.00 0.00 H+0 HETATM 225 H UNK 0 0.601 -0.147 -0.409 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.280 1.116 -0.860 0.00 0.00 H+0 HETATM 227 H UNK 0 -1.142 0.032 -3.602 0.00 0.00 H+0 HETATM 228 H UNK 0 -2.000 1.111 -5.258 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.417 0.820 -8.375 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.890 2.737 -9.784 0.00 0.00 H+0 HETATM 231 H UNK 0 0.564 2.256 -8.872 0.00 0.00 H+0 HETATM 232 H UNK 0 0.443 4.403 -8.735 0.00 0.00 H+0 HETATM 233 H UNK 0 -3.145 2.744 -8.539 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.704 0.690 -7.910 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.715 3.476 -6.042 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.689 4.777 -7.532 0.00 0.00 H+0 HETATM 237 H UNK 0 -0.794 3.920 -5.645 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.427 3.384 -3.537 0.00 0.00 H+0 HETATM 239 H UNK 0 1.257 -0.087 -5.457 0.00 0.00 H+0 HETATM 240 H UNK 0 0.140 -1.811 -6.228 0.00 0.00 H+0 HETATM 241 H UNK 0 0.580 -2.342 -3.500 0.00 0.00 H+0 HETATM 242 H UNK 0 2.525 -3.180 -4.490 0.00 0.00 H+0 HETATM 243 H UNK 0 4.453 -3.860 -1.529 0.00 0.00 H+0 HETATM 244 H UNK 0 5.807 -3.228 -3.251 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 117 3 1 122 CONECT 3 2 4 CONECT 4 3 91 5 123 CONECT 5 4 6 CONECT 6 7 89 5 124 CONECT 7 6 74 8 125 CONECT 8 9 7 CONECT 9 8 10 70 126 CONECT 10 9 11 127 128 CONECT 11 12 10 129 130 CONECT 12 11 14 19 13 CONECT 13 12 131 132 133 CONECT 14 70 12 15 134 CONECT 15 14 16 135 136 CONECT 16 15 17 137 138 CONECT 17 16 19 68 18 CONECT 18 17 139 140 141 CONECT 19 12 17 20 142 CONECT 20 21 19 143 144 CONECT 21 22 20 145 CONECT 22 21 68 23 CONECT 23 22 30 24 146 CONECT 24 23 25 147 148 CONECT 25 28 24 26 27 CONECT 26 25 149 150 151 CONECT 27 25 152 153 154 CONECT 28 29 25 155 156 CONECT 29 30 28 157 158 CONECT 30 66 23 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 64 35 33 159 CONECT 35 36 34 CONECT 36 60 35 37 160 CONECT 37 36 38 161 162 CONECT 38 39 37 CONECT 39 40 38 58 163 CONECT 40 41 39 CONECT 41 44 40 42 164 CONECT 42 43 41 165 166 CONECT 43 42 167 CONECT 44 56 41 45 168 CONECT 45 44 46 CONECT 46 45 47 54 169 CONECT 47 48 46 CONECT 48 50 47 49 170 CONECT 49 48 171 172 173 CONECT 50 52 48 51 174 CONECT 51 50 175 CONECT 52 53 54 50 176 CONECT 53 52 177 CONECT 54 52 46 55 178 CONECT 55 54 179 CONECT 56 58 44 57 180 CONECT 57 56 181 CONECT 58 56 59 39 182 CONECT 59 58 183 CONECT 60 62 36 61 184 CONECT 61 60 185 CONECT 62 64 60 63 186 CONECT 63 62 187 CONECT 64 34 62 65 188 CONECT 65 64 189 CONECT 66 67 30 190 191 CONECT 67 68 66 192 193 CONECT 68 17 22 67 69 CONECT 69 68 194 195 196 CONECT 70 14 72 71 9 CONECT 71 70 197 198 199 CONECT 72 70 73 200 201 CONECT 73 72 202 CONECT 74 75 7 CONECT 75 76 74 203 204 CONECT 76 89 75 77 205 CONECT 77 76 78 CONECT 78 79 87 77 206 CONECT 79 80 78 CONECT 80 83 79 81 207 CONECT 81 82 80 208 209 CONECT 82 81 210 CONECT 83 85 80 84 211 CONECT 84 83 212 CONECT 85 87 83 86 213 CONECT 86 85 214 CONECT 87 85 88 78 215 CONECT 88 87 216 CONECT 89 6 76 90 217 CONECT 90 89 218 CONECT 91 93 4 92 219 CONECT 92 91 220 CONECT 93 91 117 94 221 CONECT 94 93 95 CONECT 95 115 96 94 222 CONECT 96 97 95 CONECT 97 100 96 98 223 CONECT 98 99 97 224 225 CONECT 99 98 226 CONECT 100 113 97 101 227 CONECT 101 100 102 CONECT 102 111 103 101 228 CONECT 103 104 102 CONECT 104 107 103 105 229 CONECT 105 106 104 230 231 CONECT 106 105 232 CONECT 107 109 104 108 233 CONECT 108 107 234 CONECT 109 111 107 110 235 CONECT 110 109 236 CONECT 111 102 109 112 237 CONECT 112 111 238 CONECT 113 115 100 114 239 CONECT 114 113 240 CONECT 115 95 113 116 241 CONECT 116 115 242 CONECT 117 93 2 118 243 CONECT 118 117 244 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 2 CONECT 123 4 CONECT 124 6 CONECT 125 7 CONECT 126 9 CONECT 127 10 CONECT 128 10 CONECT 129 11 CONECT 130 11 CONECT 131 13 CONECT 132 13 CONECT 133 13 CONECT 134 14 CONECT 135 15 CONECT 136 15 CONECT 137 16 CONECT 138 16 CONECT 139 18 CONECT 140 18 CONECT 141 18 CONECT 142 19 CONECT 143 20 CONECT 144 20 CONECT 145 21 CONECT 146 23 CONECT 147 24 CONECT 148 24 CONECT 149 26 CONECT 150 26 CONECT 151 26 CONECT 152 27 CONECT 153 27 CONECT 154 27 CONECT 155 28 CONECT 156 28 CONECT 157 29 CONECT 158 29 CONECT 159 34 CONECT 160 36 CONECT 161 37 CONECT 162 37 CONECT 163 39 CONECT 164 41 CONECT 165 42 CONECT 166 42 CONECT 167 43 CONECT 168 44 CONECT 169 46 CONECT 170 48 CONECT 171 49 CONECT 172 49 CONECT 173 49 CONECT 174 50 CONECT 175 51 CONECT 176 52 CONECT 177 53 CONECT 178 54 CONECT 179 55 CONECT 180 56 CONECT 181 57 CONECT 182 58 CONECT 183 59 CONECT 184 60 CONECT 185 61 CONECT 186 62 CONECT 187 63 CONECT 188 64 CONECT 189 65 CONECT 190 66 CONECT 191 66 CONECT 192 67 CONECT 193 67 CONECT 194 69 CONECT 195 69 CONECT 196 69 CONECT 197 71 CONECT 198 71 CONECT 199 71 CONECT 200 72 CONECT 201 72 CONECT 202 73 CONECT 203 75 CONECT 204 75 CONECT 205 76 CONECT 206 78 CONECT 207 80 CONECT 208 81 CONECT 209 81 CONECT 210 82 CONECT 211 83 CONECT 212 84 CONECT 213 85 CONECT 214 86 CONECT 215 87 CONECT 216 88 CONECT 217 89 CONECT 218 90 CONECT 219 91 CONECT 220 92 CONECT 221 93 CONECT 222 95 CONECT 223 97 CONECT 224 98 CONECT 225 98 CONECT 226 99 CONECT 227 100 CONECT 228 102 CONECT 229 104 CONECT 230 105 CONECT 231 105 CONECT 232 106 CONECT 233 107 CONECT 234 108 CONECT 235 109 CONECT 236 110 CONECT 237 111 CONECT 238 112 CONECT 239 113 CONECT 240 114 CONECT 241 115 CONECT 242 116 CONECT 243 117 CONECT 244 118 MASTER 0 0 0 0 0 0 0 0 244 0 512 0 END SMILES for NP0042323 (pulsatilloside F)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[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])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0042323 (pulsatilloside F)InChI=1S/C77H126O41/c1-27-40(83)46(89)52(95)64(105-27)114-59-33(22-80)109-63(56(99)50(59)93)103-24-35-44(87)49(92)55(98)68(111-35)118-71(102)77-17-15-72(3,4)19-30(77)29-9-10-38-73(5)13-12-39(74(6,26-82)37(73)11-14-76(38,8)75(29,7)16-18-77)113-70-62(45(88)36(25-104-70)112-65-53(96)47(90)42(85)31(20-78)107-65)117-69-58(101)61(41(84)28(2)106-69)116-67-57(100)51(94)60(34(23-81)110-67)115-66-54(97)48(91)43(86)32(21-79)108-66/h9,27-28,30-70,78-101H,10-26H2,1-8H3/t27-,28-,30+,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42+,43+,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,73-,74-,75+,76+,77-/m0/s1 3D Structure for NP0042323 (pulsatilloside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H126O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1707.8140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1706.77745 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,9R,10S,12aR,12bS,14bR)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[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])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]8([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]54C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([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/C77H126O41/c1-27-40(83)46(89)52(95)64(105-27)114-59-33(22-80)109-63(56(99)50(59)93)103-24-35-44(87)49(92)55(98)68(111-35)118-71(102)77-17-15-72(3,4)19-30(77)29-9-10-38-73(5)13-12-39(74(6,26-82)37(73)11-14-76(38,8)75(29,7)16-18-77)113-70-62(45(88)36(25-104-70)112-65-53(96)47(90)42(85)31(20-78)107-65)117-69-58(101)61(41(84)28(2)106-69)116-67-57(100)51(94)60(34(23-81)110-67)115-66-54(97)48(91)43(86)32(21-79)108-66/h9,27-28,30-70,78-101H,10-26H2,1-8H3/t27-,28-,30+,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42+,43+,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,73-,74-,75+,76+,77-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QMOVGMURGMVUPJ-OSYPKWRQSA-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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