Showing NP-Card for Conyzasaponin D (NP0025386)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:31:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Conyzasaponin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Conyzasaponin D is found in Conyza blinii. Conyzasaponin D was first documented in 2001 (Su, Yanfang, et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025386 (Conyzasaponin D)
Mrv1652306192119313D
231243 0 0 0 0 999 V2000
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M END
3D MOL for NP0025386 (Conyzasaponin D)
RDKit 3D
231243 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0025386 (Conyzasaponin D)
Mrv1652306192119313D
231243 0 0 0 0 999 V2000
4.9441 -0.5799 -2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 0.2519 -1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.2447 2.8118 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 3.8781 -1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7896 4.2584 -1.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6713 3.8312 -3.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8028 8.1873 -4.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2374 5.4654 0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0
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93 94 1 0 0 0 0
95 96 1 1 0 0 0
95 97 1 0 0 0 0
92 91 1 0 0 0 0
44 45 1 0 0 0 0
97 98 1 0 0 0 0
37 38 1 0 0 0 0
28 50 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
26 27 1 0 0 0 0
112 90 1 0 0 0 0
112 85 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 90 1 0 0 0 0
85 84 1 0 0 0 0
112113 1 0 0 0 0
28 29 1 0 0 0 0
33 34 1 0 0 0 0
50 51 1 6 0 0 0
37 35 1 0 0 0 0
59 60 1 6 0 0 0
37 48 1 0 0 0 0
11 9 1 1 0 0 0
28 26 1 0 0 0 0
14 15 1 1 0 0 0
72 83 1 0 0 0 0
72 70 1 0 0 0 0
4 70 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 83 1 0 0 0 0
4 5 1 0 0 0 0
72 73 1 0 0 0 0
50 54 1 0 0 0 0
14 16 1 0 0 0 0
23 25 1 0 0 0 0
23 24 1 6 0 0 0
25 26 1 0 0 0 0
57 58 1 6 0 0 0
30 48 1 0 0 0 0
62 63 1 0 0 0 0
68 66 1 0 0 0 0
68 6 1 0 0 0 0
7 6 1 0 0 0 0
7 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
7 8 1 0 0 0 0
68 69 1 0 0 0 0
99100 1 0 0 0 0
9 8 1 0 0 0 0
101102 1 0 0 0 0
77 76 1 0 0 0 0
95 94 1 0 0 0 0
85 86 1 0 0 0 0
50 52 1 0 0 0 0
35 36 1 0 0 0 0
32 33 1 0 0 0 0
42 43 1 0 0 0 0
101100 1 0 0 0 0
110111 1 0 0 0 0
90 91 1 0 0 0 0
88 89 1 0 0 0 0
2 1 1 0 0 0 0
83 84 1 0 0 0 0
70 71 1 0 0 0 0
66 67 1 0 0 0 0
6 5 1 0 0 0 0
36152 1 0 0 0 0
35151 1 6 0 0 0
30146 1 1 0 0 0
33148 1 0 0 0 0
33149 1 0 0 0 0
32147 1 1 0 0 0
48163 1 6 0 0 0
49164 1 0 0 0 0
37153 1 1 0 0 0
34150 1 0 0 0 0
43158 1 0 0 0 0
42157 1 1 0 0 0
39154 1 6 0 0 0
41155 1 0 0 0 0
41156 1 0 0 0 0
46161 1 6 0 0 0
47162 1 0 0 0 0
44159 1 6 0 0 0
45160 1 0 0 0 0
28145 1 1 0 0 0
25141 1 0 0 0 0
25142 1 0 0 0 0
26143 1 1 0 0 0
52168 1 0 0 0 0
52169 1 0 0 0 0
54171 1 1 0 0 0
55172 1 0 0 0 0
55173 1 0 0 0 0
56174 1 0 0 0 0
56175 1 0 0 0 0
22137 1 1 0 0 0
20134 1 0 0 0 0
21135 1 0 0 0 0
21136 1 0 0 0 0
61182 1 0 0 0 0
61183 1 0 0 0 0
62184 1 1 0 0 0
18133 1 1 0 0 0
12121 1 0 0 0 0
12122 1 0 0 0 0
13123 1 0 0 0 0
13124 1 0 0 0 0
17131 1 0 0 0 0
17132 1 0 0 0 0
27144 1 0 0 0 0
51165 1 0 0 0 0
51166 1 0 0 0 0
51167 1 0 0 0 0
60179 1 0 0 0 0
60180 1 0 0 0 0
60181 1 0 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
15127 1 0 0 0 0
16128 1 0 0 0 0
16129 1 0 0 0 0
16130 1 0 0 0 0
24138 1 0 0 0 0
24139 1 0 0 0 0
24140 1 0 0 0 0
58176 1 0 0 0 0
58177 1 0 0 0 0
58178 1 0 0 0 0
63185 1 0 0 0 0
53170 1 0 0 0 0
108226 1 6 0 0 0
101219 1 6 0 0 0
106224 1 1 0 0 0
103220 1 6 0 0 0
104221 1 0 0 0 0
104222 1 0 0 0 0
111229 1 0 0 0 0
110228 1 1 0 0 0
105223 1 0 0 0 0
107225 1 0 0 0 0
109227 1 0 0 0 0
81202 1 6 0 0 0
74195 1 6 0 0 0
76196 1 0 0 0 0
76197 1 0 0 0 0
78198 1 0 0 0 0
79199 1 0 0 0 0
79200 1 0 0 0 0
82203 1 0 0 0 0
80201 1 0 0 0 0
99218 1 6 0 0 0
92211 1 1 0 0 0
94212 1 0 0 0 0
94213 1 0 0 0 0
96214 1 0 0 0 0
97215 1 0 0 0 0
97216 1 0 0 0 0
98217 1 0 0 0 0
90210 1 1 0 0 0
89209 1 0 0 0 0
88208 1 6 0 0 0
85205 1 1 0 0 0
112230 1 6 0 0 0
113231 1 0 0 0 0
87206 1 0 0 0 0
87207 1 0 0 0 0
71193 1 0 0 0 0
83204 1 6 0 0 0
4118 1 6 0 0 0
1114 1 0 0 0 0
1115 1 0 0 0 0
1116 1 0 0 0 0
2117 1 6 0 0 0
70192 1 1 0 0 0
72194 1 1 0 0 0
69191 1 0 0 0 0
67189 1 0 0 0 0
66188 1 1 0 0 0
7120 1 6 0 0 0
65186 1 0 0 0 0
65187 1 0 0 0 0
6119 1 6 0 0 0
68190 1 6 0 0 0
M END
> <DATABASE_ID>
NP0025386
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]4([H])[C@@]([H])(O[C@@]([H])(O[C@@]5([H])[C@]([H])(OC(=O)[C@]67C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]6([H])C6=C([H])C([H])([H])[C@@]8([H])[C@@]9(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]%10([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]%11([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]%11([H])O[H])[C@]%10([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]9([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@]6(C([H])([H])[H])C([H])([H])[C@@]7([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@]4([H])O[C@]4([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])C([H])([H])[H])[C@]3([H])O[H])OC([H])([H])[C@@]2(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H118O40/c1-27-49(106-58-46(91)50(33(82)21-99-58)107-64-56(72(97,24-78)26-102-64)112-59-45(90)43(88)41(86)34(17-74)104-59)52(109-63-54(94)71(96,23-77)25-101-63)48(93)60(103-27)110-53-40(85)32(81)20-100-62(53)113-65(95)73-13-12-66(2,3)14-29(73)28-8-9-37-67(4)15-30(79)55(68(5,22-76)36(67)10-11-69(37,6)70(28,7)16-38(73)83)111-61-47(92)51(42(87)35(18-75)105-61)108-57-44(89)39(84)31(80)19-98-57/h8,27,29-64,74-94,96-97H,9-26H2,1-7H3/t27-,29-,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-,67-,68-,69+,70+,71-,72-,73+/m0/s1
> <INCHI_KEY>
IFKQKSXESFMPJK-YGGYQVJPSA-N
> <FORMULA>
C73H118O40
> <MOLECULAR_WEIGHT>
1635.707
> <EXACT_MASS>
1634.7199386
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_ATOM_COUNT>
231
> <JCHEM_AVERAGE_POLARIZABILITY>
163.9717494282898
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bS,14bS)-10-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-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>
-0.47
> <JCHEM_LOGP>
-7.728982046333332
> <ALOGPS_LOGS>
-1.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.760510856334188
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.375822561447343
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470641680453715
> <JCHEM_POLAR_SURFACE_AREA>
630.0400000000003
> <JCHEM_REFRACTIVITY>
366.6830999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.13e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bS,14bS)-10-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-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 NP0025386 (Conyzasaponin D)
RDKit 3D
231243 0 0 0 0 0 0 0 0999 V2000
4.9441 -0.5799 -2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9907 0.2519 -1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1861 1.0440 -1.3343 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3376 1.9078 -0.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2447 2.8118 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 3.8781 -1.0440 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7896 4.2584 -1.3833 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7181 4.7676 -2.7242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6713 3.8312 -3.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7865 2.6308 -3.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 4.4826 -5.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8488 5.2490 -5.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7925 6.3652 -6.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 7.3394 -6.2112 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8028 8.1873 -4.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5659 8.3038 -7.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2991 6.5320 -6.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 5.4352 -5.0876 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9965 4.6102 -4.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 4.6975 -3.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7312 3.7602 -3.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 2.4058 -4.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1787 1.6220 -3.6817 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1283 0.1588 -4.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 1.4958 -2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6245 1.9204 -1.5270 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6786 1.5162 -0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8086 1.3131 -2.3088 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6619 -0.1192 -2.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 -0.7972 -1.3643 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8429 -0.7059 -1.7161 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6753 -1.3812 -0.7713 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1454 -1.0915 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0287 -1.5945 -0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3764 -2.8841 -0.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2055 -3.6154 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8963 -3.1519 -0.5064 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7260 -4.5669 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4610 -5.1127 -0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1353 -4.8559 1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 -5.5436 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9272 -7.0606 1.7511 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5888 -7.5292 1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3263 -7.4217 0.3162 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7241 -7.1802 0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4597 -6.6280 -0.6801 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1181 -7.1423 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 -2.2689 -1.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6252 -2.3282 -0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 1.8812 -3.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4502 0.8388 -4.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8128 3.1168 -3.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1332 2.7541 -3.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 2.4063 -4.2325 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3059 2.6939 -5.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 3.3956 -6.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6881 2.6641 -5.6865 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5847 1.3407 -6.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 3.5397 -6.0277 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4699 4.1833 -7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 2.6212 -6.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 3.3283 -6.1265 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5656 3.7770 -7.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 5.3020 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7239 5.2315 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2374 5.4654 0.8998 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5214 6.8372 1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 5.1190 -0.4303 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3236 4.9335 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4738 1.0472 1.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6617 0.2346 0.9712 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 0.1765 1.2376 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4171 -0.7156 2.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7143 -0.3203 3.5215 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1989 0.9423 4.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7580 0.7220 5.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0526 -0.5047 5.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7903 -1.1483 6.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 -0.1394 6.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 -1.3267 6.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9729 -1.3701 4.6185 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0070 -2.4221 4.6509 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9340 -0.6548 -0.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6103 -1.2116 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5544 -2.4907 0.6684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9621 -3.4904 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9696 -4.7854 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 -5.2043 0.8032 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6896 -6.4676 1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9758 -4.1380 1.7340 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5678 -4.4098 1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2543 -4.8885 3.2245 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8139 -6.1960 3.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2191 -7.0486 3.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3611 -6.1493 4.4159 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6169 -6.8521 4.3448 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 -5.6706 5.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 -6.7996 6.7330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -5.0277 3.3850 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9479 -3.8608 3.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 -2.7823 2.9109 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8456 -1.9214 3.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8652 -1.1628 4.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1618 -1.7192 5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 -0.7862 6.3983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2560 -0.9408 4.9898 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6785 -2.0200 5.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 -0.7797 3.8571 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5608 -0.5095 4.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3217 -2.0381 2.9818 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7801 -1.5801 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1024 -2.7384 1.1186 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6987 -1.7567 2.0917 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8019 -1.2594 -2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0036 0.0689 -3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 -1.1697 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1183 0.9173 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 2.4521 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 3.5535 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1191 3.3974 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 5.6982 -4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6346 4.5362 -5.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 6.9169 -6.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 5.9213 -7.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7078 8.8019 -5.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 8.8646 -4.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 7.5801 -4.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 7.7603 -8.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7326 9.0094 -7.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 8.8863 -7.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 7.2104 -5.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 6.1099 -7.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 6.0161 -4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 5.4488 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 3.5581 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6685 4.3197 -3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0144 1.7926 -3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0025386 (Conyzasaponin D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 4.944 -0.580 -2.560 0.00 0.00 C+0 HETATM 2 C UNK 0 4.991 0.252 -1.280 0.00 0.00 C+0 HETATM 3 O UNK 0 6.186 1.044 -1.334 0.00 0.00 O+0 HETATM 4 C UNK 0 6.338 1.908 -0.202 0.00 0.00 C+0 HETATM 5 O UNK 0 5.245 2.812 -0.072 0.00 0.00 O+0 HETATM 6 C UNK 0 5.260 3.878 -1.044 0.00 0.00 C+0 HETATM 7 C UNK 0 3.790 4.258 -1.383 0.00 0.00 C+0 HETATM 8 O UNK 0 3.718 4.768 -2.724 0.00 0.00 O+0 HETATM 9 C UNK 0 3.671 3.831 -3.711 0.00 0.00 C+0 HETATM 10 O UNK 0 3.787 2.631 -3.502 0.00 0.00 O+0 HETATM 11 C UNK 0 3.518 4.483 -5.103 0.00 0.00 C+0 HETATM 12 C UNK 0 4.849 5.249 -5.358 0.00 0.00 C+0 HETATM 13 C UNK 0 4.793 6.365 -6.403 0.00 0.00 C+0 HETATM 14 C UNK 0 3.615 7.339 -6.211 0.00 0.00 C+0 HETATM 15 C UNK 0 3.803 8.187 -4.939 0.00 0.00 C+0 HETATM 16 C UNK 0 3.566 8.304 -7.413 0.00 0.00 C+0 HETATM 17 C UNK 0 2.299 6.532 -6.167 0.00 0.00 C+0 HETATM 18 C UNK 0 2.289 5.435 -5.088 0.00 0.00 C+0 HETATM 19 C UNK 0 0.997 4.610 -4.979 0.00 0.00 C+0 HETATM 20 C UNK 0 0.322 4.697 -3.824 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.731 3.760 -3.362 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.841 2.406 -4.128 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.179 1.622 -3.682 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.128 0.159 -4.197 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.273 1.496 -2.118 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.624 1.920 -1.527 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.679 1.516 -0.156 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.809 1.313 -2.309 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.662 -0.119 -2.338 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.466 -0.797 -1.364 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.843 -0.706 -1.716 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.675 -1.381 -0.771 0.00 0.00 C+0 HETATM 33 C UNK 0 -9.145 -1.091 -1.104 0.00 0.00 C+0 HETATM 34 O UNK 0 -10.029 -1.595 -0.105 0.00 0.00 O+0 HETATM 35 C UNK 0 -7.376 -2.884 -0.826 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.206 -3.615 0.090 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.896 -3.152 -0.506 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.726 -4.567 -0.726 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.461 -5.113 -0.350 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.135 -4.856 1.022 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.987 -5.544 1.946 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.927 -7.061 1.751 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.589 -7.529 1.978 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.326 -7.422 0.316 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.724 -7.180 0.127 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.460 -6.628 -0.680 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.118 -7.142 -0.679 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.991 -2.269 -1.379 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.625 -2.328 -0.920 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.851 1.881 -3.773 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.450 0.839 -4.745 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.813 3.117 -3.771 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.133 2.754 -3.389 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.425 2.406 -4.232 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.306 2.694 -5.743 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.994 3.396 -6.139 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.688 2.664 -5.686 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.585 1.341 -6.503 0.00 0.00 C+0 HETATM 59 C UNK 0 0.675 3.540 -6.028 0.00 0.00 C+0 HETATM 60 C UNK 0 0.470 4.183 -7.427 0.00 0.00 C+0 HETATM 61 C UNK 0 1.945 2.621 -6.053 0.00 0.00 C+0 HETATM 62 C UNK 0 3.322 3.328 -6.127 0.00 0.00 C+0 HETATM 63 O UNK 0 3.566 3.777 -7.460 0.00 0.00 O+0 HETATM 64 O UNK 0 3.266 5.302 -0.539 0.00 0.00 O+0 HETATM 65 C UNK 0 3.724 5.231 0.814 0.00 0.00 C+0 HETATM 66 C UNK 0 5.237 5.465 0.900 0.00 0.00 C+0 HETATM 67 O UNK 0 5.521 6.837 1.211 0.00 0.00 O+0 HETATM 68 C UNK 0 5.922 5.119 -0.430 0.00 0.00 C+0 HETATM 69 O UNK 0 7.324 4.934 -0.185 0.00 0.00 O+0 HETATM 70 C UNK 0 6.474 1.047 1.063 0.00 0.00 C+0 HETATM 71 O UNK 0 7.662 0.235 0.971 0.00 0.00 O+0 HETATM 72 C UNK 0 5.216 0.177 1.238 0.00 0.00 C+0 HETATM 73 O UNK 0 5.417 -0.716 2.348 0.00 0.00 O+0 HETATM 74 C UNK 0 4.714 -0.320 3.522 0.00 0.00 C+0 HETATM 75 O UNK 0 5.199 0.942 4.018 0.00 0.00 O+0 HETATM 76 C UNK 0 5.758 0.722 5.318 0.00 0.00 C+0 HETATM 77 C UNK 0 5.053 -0.505 5.877 0.00 0.00 C+0 HETATM 78 O UNK 0 5.790 -1.148 6.924 0.00 0.00 O+0 HETATM 79 C UNK 0 3.680 -0.139 6.461 0.00 0.00 C+0 HETATM 80 O UNK 0 3.068 -1.327 6.997 0.00 0.00 O+0 HETATM 81 C UNK 0 4.973 -1.370 4.619 0.00 0.00 C+0 HETATM 82 O UNK 0 4.007 -2.422 4.651 0.00 0.00 O+0 HETATM 83 C UNK 0 4.934 -0.655 -0.033 0.00 0.00 C+0 HETATM 84 O UNK 0 3.610 -1.212 0.032 0.00 0.00 O+0 HETATM 85 C UNK 0 3.554 -2.491 0.668 0.00 0.00 C+0 HETATM 86 O UNK 0 3.962 -3.490 -0.266 0.00 0.00 O+0 HETATM 87 C UNK 0 3.970 -4.785 0.328 0.00 0.00 C+0 HETATM 88 C UNK 0 2.578 -5.204 0.803 0.00 0.00 C+0 HETATM 89 O UNK 0 2.690 -6.468 1.464 0.00 0.00 O+0 HETATM 90 C UNK 0 1.976 -4.138 1.734 0.00 0.00 C+0 HETATM 91 O UNK 0 0.568 -4.410 1.921 0.00 0.00 O+0 HETATM 92 C UNK 0 0.254 -4.888 3.224 0.00 0.00 C+0 HETATM 93 O UNK 0 0.814 -6.196 3.428 0.00 0.00 O+0 HETATM 94 C UNK 0 -0.219 -7.049 3.951 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.361 -6.149 4.416 0.00 0.00 C+0 HETATM 96 O UNK 0 -2.617 -6.852 4.345 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.177 -5.671 5.867 0.00 0.00 C+0 HETATM 98 O UNK 0 -1.356 -6.800 6.733 0.00 0.00 O+0 HETATM 99 C UNK 0 -1.268 -5.028 3.385 0.00 0.00 C+0 HETATM 100 O UNK 0 -1.948 -3.861 3.842 0.00 0.00 O+0 HETATM 101 C UNK 0 -1.961 -2.782 2.911 0.00 0.00 C+0 HETATM 102 O UNK 0 -0.846 -1.921 3.137 0.00 0.00 O+0 HETATM 103 C UNK 0 -0.865 -1.163 4.366 0.00 0.00 C+0 HETATM 104 C UNK 0 0.162 -1.719 5.353 0.00 0.00 C+0 HETATM 105 O UNK 0 0.413 -0.786 6.398 0.00 0.00 O+0 HETATM 106 C UNK 0 -2.256 -0.941 4.990 0.00 0.00 C+0 HETATM 107 O UNK 0 -2.679 -2.020 5.834 0.00 0.00 O+0 HETATM 108 C UNK 0 -3.257 -0.780 3.857 0.00 0.00 C+0 HETATM 109 O UNK 0 -4.561 -0.509 4.403 0.00 0.00 O+0 HETATM 110 C UNK 0 -3.322 -2.038 2.982 0.00 0.00 C+0 HETATM 111 O UNK 0 -3.780 -1.580 1.695 0.00 0.00 O+0 HETATM 112 C UNK 0 2.102 -2.738 1.119 0.00 0.00 C+0 HETATM 113 O UNK 0 1.699 -1.757 2.092 0.00 0.00 O+0 HETATM 114 H UNK 0 5.802 -1.259 -2.615 0.00 0.00 H+0 HETATM 115 H UNK 0 5.004 0.069 -3.441 0.00 0.00 H+0 HETATM 116 H UNK 0 4.025 -1.170 -2.626 0.00 0.00 H+0 HETATM 117 H UNK 0 4.118 0.917 -1.297 0.00 0.00 H+0 HETATM 118 H UNK 0 7.276 2.452 -0.349 0.00 0.00 H+0 HETATM 119 H UNK 0 5.800 3.554 -1.941 0.00 0.00 H+0 HETATM 120 H UNK 0 3.119 3.397 -1.268 0.00 0.00 H+0 HETATM 121 H UNK 0 5.213 5.698 -4.425 0.00 0.00 H+0 HETATM 122 H UNK 0 5.635 4.536 -5.643 0.00 0.00 H+0 HETATM 123 H UNK 0 5.742 6.917 -6.376 0.00 0.00 H+0 HETATM 124 H UNK 0 4.743 5.921 -7.404 0.00 0.00 H+0 HETATM 125 H UNK 0 4.708 8.802 -5.009 0.00 0.00 H+0 HETATM 126 H UNK 0 2.954 8.865 -4.792 0.00 0.00 H+0 HETATM 127 H UNK 0 3.898 7.580 -4.035 0.00 0.00 H+0 HETATM 128 H UNK 0 3.436 7.760 -8.356 0.00 0.00 H+0 HETATM 129 H UNK 0 2.733 9.009 -7.319 0.00 0.00 H+0 HETATM 130 H UNK 0 4.491 8.886 -7.492 0.00 0.00 H+0 HETATM 131 H UNK 0 1.452 7.210 -5.999 0.00 0.00 H+0 HETATM 132 H UNK 0 2.150 6.110 -7.159 0.00 0.00 H+0 HETATM 133 H UNK 0 2.354 6.016 -4.158 0.00 0.00 H+0 HETATM 134 H UNK 0 0.603 5.449 -3.085 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.486 3.558 -2.314 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.669 4.320 -3.353 0.00 0.00 H+0 HETATM 137 H UNK 0 0.014 1.793 -3.809 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.111 -0.243 -4.140 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.743 -0.523 -3.606 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.496 0.043 -5.214 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.056 0.467 -1.798 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.491 2.052 -1.597 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.706 3.013 -1.526 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.883 1.858 0.287 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.736 1.558 -1.777 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.295 -0.355 -0.377 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.482 -1.000 0.241 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.308 -0.012 -1.187 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.422 -1.527 -2.070 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.709 -2.493 0.127 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.599 -3.271 -1.829 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.838 -4.526 0.099 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.724 -2.958 0.558 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.673 -4.661 -0.958 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.630 -5.284 2.947 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.011 -5.166 1.853 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.592 -7.553 2.470 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.354 -7.279 2.902 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.151 -8.494 0.164 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.946 -7.492 -0.770 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.857 -6.766 -1.692 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.865 -7.245 0.266 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.987 -2.656 -2.406 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.167 -1.619 -1.418 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.785 -0.014 -4.900 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.660 1.277 -5.726 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.400 0.444 -4.366 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.876 3.571 -4.765 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.464 3.883 -3.070 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.688 3.550 -3.459 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.365 3.401 -3.776 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.127 3.346 -6.063 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.425 1.775 -6.323 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.017 3.501 -7.230 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.011 4.416 -5.738 0.00 0.00 H+0 HETATM 176 H UNK 0 0.061 0.611 -6.004 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.175 1.503 -7.504 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.544 0.869 -6.702 0.00 0.00 H+0 HETATM 179 H UNK 0 1.397 4.466 -7.920 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.159 5.079 -7.367 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.001 3.498 -8.137 0.00 0.00 H+0 HETATM 182 H UNK 0 1.890 1.942 -6.912 0.00 0.00 H+0 HETATM 183 H UNK 0 1.936 1.990 -5.156 0.00 0.00 H+0 HETATM 184 H UNK 0 4.089 2.562 -5.951 0.00 0.00 H+0 HETATM 185 H UNK 0 3.534 2.999 -8.044 0.00 0.00 H+0 HETATM 186 H UNK 0 3.451 4.250 1.220 0.00 0.00 H+0 HETATM 187 H UNK 0 3.181 5.989 1.387 0.00 0.00 H+0 HETATM 188 H UNK 0 5.649 4.884 1.733 0.00 0.00 H+0 HETATM 189 H UNK 0 6.495 6.911 1.207 0.00 0.00 H+0 HETATM 190 H UNK 0 5.849 5.967 -1.123 0.00 0.00 H+0 HETATM 191 H UNK 0 7.764 4.855 -1.050 0.00 0.00 H+0 HETATM 192 H UNK 0 6.600 1.687 1.942 0.00 0.00 H+0 HETATM 193 H UNK 0 7.672 -0.159 0.079 0.00 0.00 H+0 HETATM 194 H UNK 0 4.342 0.814 1.427 0.00 0.00 H+0 HETATM 195 H UNK 0 3.644 -0.234 3.304 0.00 0.00 H+0 HETATM 196 H UNK 0 5.621 1.617 5.933 0.00 0.00 H+0 HETATM 197 H UNK 0 6.837 0.557 5.212 0.00 0.00 H+0 HETATM 198 H UNK 0 6.628 -1.480 6.549 0.00 0.00 H+0 HETATM 199 H UNK 0 3.779 0.570 7.290 0.00 0.00 H+0 HETATM 200 H UNK 0 3.004 0.290 5.715 0.00 0.00 H+0 HETATM 201 H UNK 0 3.726 -1.658 7.648 0.00 0.00 H+0 HETATM 202 H UNK 0 5.937 -1.864 4.443 0.00 0.00 H+0 HETATM 203 H UNK 0 3.491 -2.334 5.478 0.00 0.00 H+0 HETATM 204 H UNK 0 5.677 -1.458 -0.124 0.00 0.00 H+0 HETATM 205 H UNK 0 4.213 -2.515 1.541 0.00 0.00 H+0 HETATM 206 H UNK 0 4.696 -4.812 1.151 0.00 0.00 H+0 HETATM 207 H UNK 0 4.334 -5.499 -0.419 0.00 0.00 H+0 HETATM 208 H UNK 0 1.916 -5.344 -0.060 0.00 0.00 H+0 HETATM 209 H UNK 0 1.904 -6.562 2.042 0.00 0.00 H+0 HETATM 210 H UNK 0 2.486 -4.155 2.707 0.00 0.00 H+0 HETATM 211 H UNK 0 0.665 -4.207 3.976 0.00 0.00 H+0 HETATM 212 H UNK 0 0.199 -7.671 4.748 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.540 -7.721 3.147 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.666 -7.333 5.202 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.187 -5.242 6.047 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.946 -4.942 6.141 0.00 0.00 H+0 HETATM 217 H UNK 0 -1.277 -6.461 7.644 0.00 0.00 H+0 HETATM 218 H UNK 0 -1.732 -5.353 2.445 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.848 -3.177 1.895 0.00 0.00 H+0 HETATM 220 H UNK 0 -0.507 -0.169 4.063 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.167 -2.666 5.792 0.00 0.00 H+0 HETATM 222 H UNK 0 1.105 -1.913 4.833 0.00 0.00 H+0 HETATM 223 H UNK 0 1.230 -1.092 6.847 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.243 -0.050 5.629 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.610 -1.815 6.051 0.00 0.00 H+0 HETATM 226 H UNK 0 -2.987 0.097 3.254 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.147 -0.413 3.627 0.00 0.00 H+0 HETATM 228 H UNK 0 -4.098 -2.722 3.344 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.577 -2.270 1.027 0.00 0.00 H+0 HETATM 230 H UNK 0 1.422 -2.632 0.264 0.00 0.00 H+0 HETATM 231 H UNK 0 0.747 -1.920 2.262 0.00 0.00 H+0 CONECT 1 2 114 115 116 CONECT 2 3 83 1 117 CONECT 3 4 2 CONECT 4 70 3 5 118 CONECT 5 4 6 CONECT 6 68 7 5 119 CONECT 7 6 64 8 120 CONECT 8 7 9 CONECT 9 10 11 8 CONECT 10 9 CONECT 11 62 18 12 9 CONECT 12 11 13 121 122 CONECT 13 12 14 123 124 CONECT 14 13 17 15 16 CONECT 15 14 125 126 127 CONECT 16 14 128 129 130 CONECT 17 18 14 131 132 CONECT 18 19 11 17 133 CONECT 19 20 59 18 CONECT 20 19 21 134 CONECT 21 22 20 135 136 CONECT 22 23 57 21 137 CONECT 23 54 22 25 24 CONECT 24 23 138 139 140 CONECT 25 23 26 141 142 CONECT 26 27 28 25 143 CONECT 27 26 144 CONECT 28 50 29 26 145 CONECT 29 30 28 CONECT 30 29 31 48 146 CONECT 31 30 32 CONECT 32 31 35 33 147 CONECT 33 34 32 148 149 CONECT 34 33 150 CONECT 35 32 37 36 151 CONECT 36 35 152 CONECT 37 38 35 48 153 CONECT 38 39 37 CONECT 39 46 40 38 154 CONECT 40 39 41 CONECT 41 40 42 155 156 CONECT 42 44 41 43 157 CONECT 43 42 158 CONECT 44 42 46 45 159 CONECT 45 44 160 CONECT 46 44 39 47 161 CONECT 47 46 162 CONECT 48 49 37 30 163 CONECT 49 48 164 CONECT 50 28 51 54 52 CONECT 51 50 165 166 167 CONECT 52 53 50 168 169 CONECT 53 52 170 CONECT 54 23 55 50 171 CONECT 55 54 56 172 173 CONECT 56 55 57 174 175 CONECT 57 56 22 59 58 CONECT 58 57 176 177 178 CONECT 59 57 19 61 60 CONECT 60 59 179 180 181 CONECT 61 59 62 182 183 CONECT 62 61 11 63 184 CONECT 63 62 185 CONECT 64 7 65 CONECT 65 64 66 186 187 CONECT 66 68 65 67 188 CONECT 67 66 189 CONECT 68 66 6 69 190 CONECT 69 68 191 CONECT 70 72 4 71 192 CONECT 71 70 193 CONECT 72 83 70 73 194 CONECT 73 74 72 CONECT 74 81 75 73 195 CONECT 75 74 76 CONECT 76 75 77 196 197 CONECT 77 81 78 79 76 CONECT 78 77 198 CONECT 79 77 80 199 200 CONECT 80 79 201 CONECT 81 77 74 82 202 CONECT 82 81 203 CONECT 83 72 2 84 204 CONECT 84 85 83 CONECT 85 112 84 86 205 CONECT 86 87 85 CONECT 87 86 88 206 207 CONECT 88 87 90 89 208 CONECT 89 88 209 CONECT 90 112 88 91 210 CONECT 91 92 90 CONECT 92 99 93 91 211 CONECT 93 92 94 CONECT 94 93 95 212 213 CONECT 95 99 96 97 94 CONECT 96 95 214 CONECT 97 95 98 215 216 CONECT 98 97 217 CONECT 99 95 92 100 218 CONECT 100 99 101 CONECT 101 110 102 100 219 CONECT 102 103 101 CONECT 103 102 106 104 220 CONECT 104 103 105 221 222 CONECT 105 104 223 CONECT 106 103 108 107 224 CONECT 107 106 225 CONECT 108 106 110 109 226 CONECT 109 108 227 CONECT 110 108 101 111 228 CONECT 111 110 229 CONECT 112 90 85 113 230 CONECT 113 112 231 CONECT 114 1 CONECT 115 1 CONECT 116 1 CONECT 117 2 CONECT 118 4 CONECT 119 6 CONECT 120 7 CONECT 121 12 CONECT 122 12 CONECT 123 13 CONECT 124 13 CONECT 125 15 CONECT 126 15 CONECT 127 15 CONECT 128 16 CONECT 129 16 CONECT 130 16 CONECT 131 17 CONECT 132 17 CONECT 133 18 CONECT 134 20 CONECT 135 21 CONECT 136 21 CONECT 137 22 CONECT 138 24 CONECT 139 24 CONECT 140 24 CONECT 141 25 CONECT 142 25 CONECT 143 26 CONECT 144 27 CONECT 145 28 CONECT 146 30 CONECT 147 32 CONECT 148 33 CONECT 149 33 CONECT 150 34 CONECT 151 35 CONECT 152 36 CONECT 153 37 CONECT 154 39 CONECT 155 41 CONECT 156 41 CONECT 157 42 CONECT 158 43 CONECT 159 44 CONECT 160 45 CONECT 161 46 CONECT 162 47 CONECT 163 48 CONECT 164 49 CONECT 165 51 CONECT 166 51 CONECT 167 51 CONECT 168 52 CONECT 169 52 CONECT 170 53 CONECT 171 54 CONECT 172 55 CONECT 173 55 CONECT 174 56 CONECT 175 56 CONECT 176 58 CONECT 177 58 CONECT 178 58 CONECT 179 60 CONECT 180 60 CONECT 181 60 CONECT 182 61 CONECT 183 61 CONECT 184 62 CONECT 185 63 CONECT 186 65 CONECT 187 65 CONECT 188 66 CONECT 189 67 CONECT 190 68 CONECT 191 69 CONECT 192 70 CONECT 193 71 CONECT 194 72 CONECT 195 74 CONECT 196 76 CONECT 197 76 CONECT 198 78 CONECT 199 79 CONECT 200 79 CONECT 201 80 CONECT 202 81 CONECT 203 82 CONECT 204 83 CONECT 205 85 CONECT 206 87 CONECT 207 87 CONECT 208 88 CONECT 209 89 CONECT 210 90 CONECT 211 92 CONECT 212 94 CONECT 213 94 CONECT 214 96 CONECT 215 97 CONECT 216 97 CONECT 217 98 CONECT 218 99 CONECT 219 101 CONECT 220 103 CONECT 221 104 CONECT 222 104 CONECT 223 105 CONECT 224 106 CONECT 225 107 CONECT 226 108 CONECT 227 109 CONECT 228 110 CONECT 229 111 CONECT 230 112 CONECT 231 113 MASTER 0 0 0 0 0 0 0 0 231 0 486 0 END SMILES for NP0025386 (Conyzasaponin D)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]4([H])[C@@]([H])(O[C@@]([H])(O[C@@]5([H])[C@]([H])(OC(=O)[C@]67C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]6([H])C6=C([H])C([H])([H])[C@@]8([H])[C@@]9(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]%10([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]%11([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]%11([H])O[H])[C@]%10([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]9([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@]6(C([H])([H])[H])C([H])([H])[C@@]7([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@]4([H])O[C@]4([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])C([H])([H])[H])[C@]3([H])O[H])OC([H])([H])[C@@]2(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025386 (Conyzasaponin D)InChI=1S/C73H118O40/c1-27-49(106-58-46(91)50(33(82)21-99-58)107-64-56(72(97,24-78)26-102-64)112-59-45(90)43(88)41(86)34(17-74)104-59)52(109-63-54(94)71(96,23-77)25-101-63)48(93)60(103-27)110-53-40(85)32(81)20-100-62(53)113-65(95)73-13-12-66(2,3)14-29(73)28-8-9-37-67(4)15-30(79)55(68(5,22-76)36(67)10-11-69(37,6)70(28,7)16-38(73)83)111-61-47(92)51(42(87)35(18-75)105-61)108-57-44(89)39(84)31(80)19-98-57/h8,27,29-64,74-94,96-97H,9-26H2,1-7H3/t27-,29-,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-,67-,68-,69+,70+,71-,72-,73+/m0/s1 3D Structure for NP0025386 (Conyzasaponin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C73H118O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1635.7070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1634.71994 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bS,14bS)-10-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-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,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bS,14bS)-10-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-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])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@@]4([H])[C@@]([H])(O[C@@]([H])(O[C@@]5([H])[C@]([H])(OC(=O)[C@]67C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]6([H])C6=C([H])C([H])([H])[C@@]8([H])[C@@]9(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@@]%10([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]%11([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]%11([H])O[H])[C@]%10([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]9([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@]6(C([H])([H])[H])C([H])([H])[C@@]7([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@]4([H])O[C@]4([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]4([H])O[H])C([H])([H])[H])[C@]3([H])O[H])OC([H])([H])[C@@]2(O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H118O40/c1-27-49(106-58-46(91)50(33(82)21-99-58)107-64-56(72(97,24-78)26-102-64)112-59-45(90)43(88)41(86)34(17-74)104-59)52(109-63-54(94)71(96,23-77)25-101-63)48(93)60(103-27)110-53-40(85)32(81)20-100-62(53)113-65(95)73-13-12-66(2,3)14-29(73)28-8-9-37-67(4)15-30(79)55(68(5,22-76)36(67)10-11-69(37,6)70(28,7)16-38(73)83)111-61-47(92)51(42(87)35(18-75)105-61)108-57-44(89)39(84)31(80)19-98-57/h8,27,29-64,74-94,96-97H,9-26H2,1-7H3/t27-,29-,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-,67-,68-,69+,70+,71-,72-,73+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IFKQKSXESFMPJK-YGGYQVJPSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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