Showing NP-Card for Adianthifolioside A (NP0026416)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:17:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:51:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026416 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Adianthifolioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Adianthifolioside A is found in Albizia adianthifolia. Adianthifolioside A was first documented in 2003 (Haddad, M., et al.). Based on a literature review very few articles have been published on ADIANTHIFOLIOSIDE A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026416 (Adianthifolioside A)
Mrv1652306192120173D
239251 0 0 0 0 999 V2000
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M END
3D MOL for NP0026416 (Adianthifolioside A)
RDKit 3D
239251 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0026416 (Adianthifolioside A)
Mrv1652306192120173D
239251 0 0 0 0 999 V2000
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-6.3175 -3.3049 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 -4.2226 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1832 -1.2002 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1235 -2.6802 4.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 -2.7964 4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 -0.4681 4.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 -1.5261 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7308 -2.7602 2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -7.4453 -3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2234 -6.9755 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5611 -5.2266 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1899 -7.2284 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
117115 1 0 0 0 0
22 23 1 0 0 0 0
39 38 1 0 0 0 0
38 27 1 0 0 0 0
27 24 1 0 0 0 0
24 23 1 0 0 0 0
115 93 1 0 0 0 0
27 28 1 0 0 0 0
93 92 1 0 0 0 0
24 25 1 1 0 0 0
92 6 1 0 0 0 0
24 26 1 0 0 0 0
39 40 1 1 0 0 0
84 85 1 0 0 0 0
115116 1 0 0 0 0
87 88 1 1 0 0 0
8 7 1 0 0 0 0
117118 1 0 0 0 0
5 4 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
94 95 1 0 0 0 0
96104 1 0 0 0 0
104102 1 0 0 0 0
102100 1 0 0 0 0
100 98 1 0 0 0 0
98 97 1 0 0 0 0
97 96 1 0 0 0 0
100101 1 0 0 0 0
106113 1 0 0 0 0
113111 1 0 0 0 0
111109 1 0 0 0 0
109108 1 0 0 0 0
108107 1 0 0 0 0
107106 1 0 0 0 0
109110 1 0 0 0 0
111112 1 0 0 0 0
113114 1 0 0 0 0
102103 1 0 0 0 0
104105 1 0 0 0 0
69 70 1 0 0 0 0
58 69 1 0 0 0 0
69 82 1 0 0 0 0
82 54 1 0 0 0 0
43 52 1 0 0 0 0
52 50 1 0 0 0 0
50 48 1 0 0 0 0
48 45 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
46 47 1 0 0 0 0
55 56 1 0 0 0 0
56 58 1 0 0 0 0
11 18 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
8 89 1 0 0 0 0
89 13 1 0 0 0 0
11 10 1 0 0 0 0
11 12 1 6 0 0 0
78 80 1 0 0 0 0
80 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 76 1 0 0 0 0
76 78 1 0 0 0 0
71 70 1 0 0 0 0
80 81 1 0 0 0 0
89 90 1 6 0 0 0
74 75 1 0 0 0 0
89 91 1 0 0 0 0
10 9 1 0 0 0 0
9 8 1 0 0 0 0
21 87 1 0 0 0 0
16 17 1 6 0 0 0
21 22 1 0 0 0 0
87 86 1 0 0 0 0
86 84 1 0 0 0 0
65 67 1 0 0 0 0
67 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 65 1 0 0 0 0
62 63 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
60 59 1 0 0 0 0
84 39 1 0 0 0 0
63 64 1 0 0 0 0
18 16 1 0 0 0 0
28 29 1 0 0 0 0
18 19 1 0 0 0 0
29 30 2 0 0 0 0
16 87 1 0 0 0 0
21 20 2 0 0 0 0
31 32 2 0 0 0 0
20 19 1 0 0 0 0
32 33 1 0 0 0 0
11 13 1 0 0 0 0
33 34 2 0 0 0 0
22 39 1 0 0 0 0
34 35 1 0 0 0 0
54 53 1 0 0 0 0
35 36 2 0 0 0 0
36 31 1 0 0 0 0
29 31 1 0 0 0 0
36 37 1 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
2 1 1 0 0 0 0
5117 1 0 0 0 0
2 3 2 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
82 83 1 0 0 0 0
98 99 1 0 0 0 0
96 95 1 0 0 0 0
93 94 1 0 0 0 0
6 7 1 0 0 0 0
106105 1 0 0 0 0
45 46 1 0 0 0 0
43 42 1 0 0 0 0
78 79 1 0 0 0 0
76 77 1 0 0 0 0
73 74 1 0 0 0 0
83200 1 0 0 0 0
58177 1 1 0 0 0
54172 1 6 0 0 0
57174 1 0 0 0 0
57175 1 0 0 0 0
57176 1 0 0 0 0
56173 1 6 0 0 0
82199 1 1 0 0 0
69187 1 1 0 0 0
101223 1 0 0 0 0
96217 1 6 0 0 0
100222 1 6 0 0 0
102224 1 6 0 0 0
103225 1 0 0 0 0
104226 1 1 0 0 0
99219 1 0 0 0 0
99220 1 0 0 0 0
99221 1 0 0 0 0
98218 1 6 0 0 0
6124 1 1 0 0 0
115236 1 6 0 0 0
116237 1 0 0 0 0
117238 1 1 0 0 0
118239 1 0 0 0 0
5123 1 6 0 0 0
4122 1 0 0 0 0
94215 1 0 0 0 0
94216 1 0 0 0 0
93214 1 1 0 0 0
86203 1 0 0 0 0
86204 1 0 0 0 0
84201 1 6 0 0 0
18141 1 1 0 0 0
20144 1 0 0 0 0
19142 1 0 0 0 0
19143 1 0 0 0 0
13133 1 1 0 0 0
14134 1 0 0 0 0
14135 1 0 0 0 0
15136 1 0 0 0 0
15137 1 0 0 0 0
10128 1 0 0 0 0
10129 1 0 0 0 0
12130 1 0 0 0 0
12131 1 0 0 0 0
12132 1 0 0 0 0
90208 1 0 0 0 0
90209 1 0 0 0 0
90210 1 0 0 0 0
91211 1 0 0 0 0
91212 1 0 0 0 0
91213 1 0 0 0 0
9126 1 0 0 0 0
9127 1 0 0 0 0
8125 1 1 0 0 0
17138 1 0 0 0 0
17139 1 0 0 0 0
17140 1 0 0 0 0
22145 1 1 0 0 0
38160 1 0 0 0 0
38161 1 0 0 0 0
27154 1 6 0 0 0
23146 1 0 0 0 0
23147 1 0 0 0 0
25148 1 0 0 0 0
25149 1 0 0 0 0
25150 1 0 0 0 0
26151 1 0 0 0 0
26152 1 0 0 0 0
26153 1 0 0 0 0
88205 1 0 0 0 0
88206 1 0 0 0 0
88207 1 0 0 0 0
85202 1 0 0 0 0
106227 1 1 0 0 0
109230 1 6 0 0 0
110231 1 0 0 0 0
111232 1 1 0 0 0
112233 1 0 0 0 0
113234 1 6 0 0 0
114235 1 0 0 0 0
108228 1 0 0 0 0
108229 1 0 0 0 0
43162 1 6 0 0 0
48167 1 6 0 0 0
49168 1 0 0 0 0
50169 1 1 0 0 0
51170 1 0 0 0 0
52171 1 1 0 0 0
46164 1 0 0 0 0
46165 1 0 0 0 0
45163 1 6 0 0 0
47166 1 0 0 0 0
79196 1 0 0 0 0
78195 1 1 0 0 0
77194 1 0 0 0 0
76193 1 6 0 0 0
71188 1 1 0 0 0
80197 1 6 0 0 0
81198 1 0 0 0 0
74190 1 0 0 0 0
74191 1 0 0 0 0
73189 1 6 0 0 0
75192 1 0 0 0 0
65183 1 1 0 0 0
67185 1 6 0 0 0
60178 1 1 0 0 0
62179 1 6 0 0 0
63180 1 0 0 0 0
63181 1 0 0 0 0
66184 1 0 0 0 0
68186 1 0 0 0 0
64182 1 0 0 0 0
32155 1 0 0 0 0
33156 1 0 0 0 0
34157 1 0 0 0 0
35158 1 0 0 0 0
37159 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
1121 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026416
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H121NO38/c1-29-47(88)55(96)63(116-67-57(98)48(89)36(86)27-104-67)71(106-29)105-28-40-52(93)53(94)46(80-31(3)84)66(111-40)113-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(112-65(102)32-13-11-12-14-35(32)85)23-79(34,43(87)22-78(33,77)10)73(103)118-72-64(56(97)50(91)38(25-82)110-72)117-70-60(101)62(115-69-59(100)54(95)49(90)37(24-81)108-69)61(30(2)107-70)114-68-58(99)51(92)39(26-83)109-68/h11-15,29-30,34,36-64,66-72,81-83,85-101H,16-28H2,1-10H3,(H,80,84)/t29-,30+,34+,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-,66+,67+,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1
> <INCHI_KEY>
QRFBXSRAUFTQQC-JBVMUASZSA-N
> <FORMULA>
C79H121NO38
> <MOLECULAR_WEIGHT>
1692.806
> <EXACT_MASS>
1691.75665846
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
239
> <JCHEM_AVERAGE_POLARIZABILITY>
171.0251213578678
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(2-hydroxybenzoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-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>
0.72
> <JCHEM_LOGP>
-2.8516815173333336
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.636861334994206
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.710925080635231
> <JCHEM_PKA_STRONGEST_BASIC>
-3.683387267507551
> <JCHEM_POLAR_SURFACE_AREA>
606.2900000000003
> <JCHEM_REFRACTIVITY>
391.45829999999967
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.39e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(2-hydroxybenzoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026416 (Adianthifolioside A)
RDKit 3D
239251 0 0 0 0 0 0 0 0999 V2000
-8.4809 -1.8412 -4.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6501 -2.7732 -3.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5889 -2.6871 -2.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9937 -3.7358 -4.6904 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1360 -4.7624 -4.0764 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9657 -4.1749 -3.2459 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1396 -3.4216 -4.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 -2.1708 -3.6160 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6952 -2.3970 -2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 -1.1021 -1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3964 -0.2246 -3.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1023 -0.9573 -3.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 -0.0212 -4.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8708 0.9675 -5.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6207 2.3450 -4.6088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6505 2.3492 -3.3910 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7735 2.0823 -3.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0986 1.2140 -2.3865 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2229 1.1883 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 2.5204 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1415 3.6935 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 4.9405 -0.7761 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0980 5.9135 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 7.0570 0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4039 8.1635 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 6.5586 2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7841 7.6548 -0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0844 7.2795 0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 8.2023 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9357 9.3239 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 7.7163 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5619 6.4032 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8187 5.9687 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9032 6.8435 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7371 8.1537 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4880 8.5856 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 9.8867 0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 7.2027 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7460 5.6544 -1.8561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2135 5.1898 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1555 5.8428 -2.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3107 3.9287 -1.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 3.2712 -1.4078 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5721 2.5689 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 1.6057 -2.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9369 0.2672 -3.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 0.3946 -4.3162 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6260 1.4938 -1.6699 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4664 2.6566 -1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9245 1.3962 -0.3109 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5783 0.0227 -0.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 2.2910 -0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7244 3.0558 1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8291 2.6021 2.0230 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4619 3.7024 2.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3879 3.9738 3.9100 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8629 5.2298 4.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5108 2.7867 4.9073 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8830 2.5258 5.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4732 3.5120 6.1135 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9085 4.6539 5.3582 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3191 4.8172 5.5819 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7325 6.2859 5.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1477 6.4318 5.6429 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5969 4.1358 6.9141 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9712 3.8316 7.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7276 2.9068 6.7645 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4883 2.2876 8.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 1.4754 4.2775 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5621 1.3729 4.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 0.9368 5.4946 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1646 -0.2055 5.2136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1500 0.0683 4.7059 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1294 0.5938 3.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4387 0.8088 2.7425 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9687 0.9865 5.6398 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0568 0.2723 6.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0973 1.5483 6.7609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7841 2.6142 7.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 2.0855 6.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9777 2.6880 7.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4542 1.4344 2.8162 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1034 0.1770 2.2042 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 5.2560 -3.3071 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6850 6.2853 -4.2489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 4.9628 -3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 3.7848 -2.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1359 4.1701 -2.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 -1.3308 -4.7825 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2335 -0.9553 -5.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 -2.1743 -5.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -5.2286 -2.6874 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 -6.0409 -1.7626 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9496 -7.0600 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 -6.4358 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8902 -5.9381 -0.6537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9934 -7.0387 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -6.6162 -1.3954 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0600 -7.8696 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9796 -5.7441 -0.3533 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2002 -6.4667 0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 -4.5277 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6908 -3.7954 1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0026416 (Adianthifolioside A)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 -8.481 -1.841 -4.805 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.650 -2.773 -3.967 0.00 0.00 C+0 HETATM 3 O UNK 0 -7.589 -2.687 -2.744 0.00 0.00 O+0 HETATM 4 N UNK 0 -6.994 -3.736 -4.690 0.00 0.00 N+0 HETATM 5 C UNK 0 -6.136 -4.762 -4.076 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.966 -4.175 -3.246 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.140 -3.422 -4.142 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.675 -2.171 -3.616 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.695 -2.397 -2.467 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.090 -1.102 -1.929 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.396 -0.225 -3.011 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.102 -0.957 -3.449 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.423 -0.021 -4.186 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.871 0.968 -5.232 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.621 2.345 -4.609 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.651 2.349 -3.391 0.00 0.00 C+0 HETATM 17 C UNK 0 0.774 2.082 -3.947 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.099 1.214 -2.386 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.223 1.188 -1.113 0.00 0.00 C+0 HETATM 20 C UNK 0 0.298 2.520 -0.663 0.00 0.00 C+0 HETATM 21 C UNK 0 0.142 3.693 -1.306 0.00 0.00 C+0 HETATM 22 C UNK 0 0.864 4.941 -0.776 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.098 5.914 -0.071 0.00 0.00 C+0 HETATM 24 C UNK 0 0.640 7.057 0.674 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.404 8.164 0.956 0.00 0.00 C+0 HETATM 26 C UNK 0 1.154 6.559 2.040 0.00 0.00 C+0 HETATM 27 C UNK 0 1.784 7.655 -0.205 0.00 0.00 C+0 HETATM 28 O UNK 0 3.084 7.279 0.297 0.00 0.00 O+0 HETATM 29 C UNK 0 4.070 8.202 0.137 0.00 0.00 C+0 HETATM 30 O UNK 0 3.936 9.324 -0.337 0.00 0.00 O+0 HETATM 31 C UNK 0 5.385 7.716 0.621 0.00 0.00 C+0 HETATM 32 C UNK 0 5.562 6.403 1.076 0.00 0.00 C+0 HETATM 33 C UNK 0 6.819 5.969 1.509 0.00 0.00 C+0 HETATM 34 C UNK 0 7.903 6.843 1.505 0.00 0.00 C+0 HETATM 35 C UNK 0 7.737 8.154 1.061 0.00 0.00 C+0 HETATM 36 C UNK 0 6.488 8.586 0.616 0.00 0.00 C+0 HETATM 37 O UNK 0 6.425 9.887 0.188 0.00 0.00 O+0 HETATM 38 C UNK 0 1.688 7.203 -1.670 0.00 0.00 C+0 HETATM 39 C UNK 0 1.746 5.654 -1.856 0.00 0.00 C+0 HETATM 40 C UNK 0 3.213 5.190 -1.771 0.00 0.00 C+0 HETATM 41 O UNK 0 4.155 5.843 -2.205 0.00 0.00 O+0 HETATM 42 O UNK 0 3.311 3.929 -1.287 0.00 0.00 O+0 HETATM 43 C UNK 0 4.585 3.271 -1.408 0.00 0.00 C+0 HETATM 44 O UNK 0 4.572 2.569 -2.649 0.00 0.00 O+0 HETATM 45 C UNK 0 5.627 1.606 -2.833 0.00 0.00 C+0 HETATM 46 C UNK 0 4.937 0.267 -3.138 0.00 0.00 C+0 HETATM 47 O UNK 0 4.136 0.395 -4.316 0.00 0.00 O+0 HETATM 48 C UNK 0 6.626 1.494 -1.670 0.00 0.00 C+0 HETATM 49 O UNK 0 7.466 2.657 -1.678 0.00 0.00 O+0 HETATM 50 C UNK 0 5.925 1.396 -0.311 0.00 0.00 C+0 HETATM 51 O UNK 0 5.578 0.023 -0.082 0.00 0.00 O+0 HETATM 52 C UNK 0 4.673 2.291 -0.219 0.00 0.00 C+0 HETATM 53 O UNK 0 4.724 3.056 1.006 0.00 0.00 O+0 HETATM 54 C UNK 0 3.829 2.602 2.023 0.00 0.00 C+0 HETATM 55 O UNK 0 3.462 3.702 2.855 0.00 0.00 O+0 HETATM 56 C UNK 0 4.388 3.974 3.910 0.00 0.00 C+0 HETATM 57 C UNK 0 3.863 5.230 4.603 0.00 0.00 C+0 HETATM 58 C UNK 0 4.511 2.787 4.907 0.00 0.00 C+0 HETATM 59 O UNK 0 5.883 2.526 5.271 0.00 0.00 O+0 HETATM 60 C UNK 0 6.473 3.512 6.114 0.00 0.00 C+0 HETATM 61 O UNK 0 6.909 4.654 5.358 0.00 0.00 O+0 HETATM 62 C UNK 0 8.319 4.817 5.582 0.00 0.00 C+0 HETATM 63 C UNK 0 8.732 6.286 5.579 0.00 0.00 C+0 HETATM 64 O UNK 0 10.148 6.432 5.643 0.00 0.00 O+0 HETATM 65 C UNK 0 8.597 4.136 6.914 0.00 0.00 C+0 HETATM 66 O UNK 0 9.971 3.832 7.104 0.00 0.00 O+0 HETATM 67 C UNK 0 7.728 2.907 6.765 0.00 0.00 C+0 HETATM 68 O UNK 0 7.488 2.288 8.025 0.00 0.00 O+0 HETATM 69 C UNK 0 3.993 1.475 4.277 0.00 0.00 C+0 HETATM 70 O UNK 0 2.562 1.373 4.267 0.00 0.00 O+0 HETATM 71 C UNK 0 1.978 0.937 5.495 0.00 0.00 C+0 HETATM 72 O UNK 0 1.165 -0.206 5.214 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.150 0.068 4.706 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.129 0.594 3.259 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.439 0.809 2.743 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.969 0.987 5.640 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.057 0.272 6.255 0.00 0.00 O+0 HETATM 78 C UNK 0 -0.097 1.548 6.761 0.00 0.00 C+0 HETATM 79 O UNK 0 -0.784 2.614 7.439 0.00 0.00 O+0 HETATM 80 C UNK 0 1.201 2.086 6.173 0.00 0.00 C+0 HETATM 81 O UNK 0 1.978 2.688 7.224 0.00 0.00 O+0 HETATM 82 C UNK 0 4.454 1.434 2.816 0.00 0.00 C+0 HETATM 83 O UNK 0 4.103 0.177 2.204 0.00 0.00 O+0 HETATM 84 C UNK 0 1.353 5.256 -3.307 0.00 0.00 C+0 HETATM 85 O UNK 0 1.685 6.285 -4.249 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.140 4.963 -3.471 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.676 3.785 -2.604 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.136 4.170 -2.210 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.061 -1.331 -4.782 0.00 0.00 C+0 HETATM 90 C UNK 0 -4.234 -0.955 -5.734 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.084 -2.174 -5.628 0.00 0.00 C+0 HETATM 92 O UNK 0 -4.173 -5.229 -2.687 0.00 0.00 O+0 HETATM 93 C UNK 0 -4.908 -6.041 -1.763 0.00 0.00 C+0 HETATM 94 C UNK 0 -3.950 -7.060 -1.114 0.00 0.00 C+0 HETATM 95 O UNK 0 -3.123 -6.436 -0.123 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.890 -5.938 -0.654 0.00 0.00 C+0 HETATM 97 O UNK 0 -0.993 -7.039 -0.850 0.00 0.00 O+0 HETATM 98 C UNK 0 0.265 -6.616 -1.395 0.00 0.00 C+0 HETATM 99 C UNK 0 1.060 -7.870 -1.739 0.00 0.00 C+0 HETATM 100 C UNK 0 0.980 -5.744 -0.353 0.00 0.00 C+0 HETATM 101 O UNK 0 1.200 -6.467 0.873 0.00 0.00 O+0 HETATM 102 C UNK 0 0.111 -4.528 -0.020 0.00 0.00 C+0 HETATM 103 O UNK 0 0.691 -3.795 1.082 0.00 0.00 O+0 HETATM 104 C UNK 0 -1.314 -4.942 0.370 0.00 0.00 C+0 HETATM 105 O UNK 0 -2.090 -3.737 0.391 0.00 0.00 O+0 HETATM 106 C UNK 0 -3.034 -3.649 1.453 0.00 0.00 C+0 HETATM 107 O UNK 0 -4.345 -3.540 0.900 0.00 0.00 O+0 HETATM 108 C UNK 0 -5.341 -3.350 1.900 0.00 0.00 C+0 HETATM 109 C UNK 0 -5.098 -2.061 2.683 0.00 0.00 C+0 HETATM 110 O UNK 0 -6.060 -1.866 3.722 0.00 0.00 O+0 HETATM 111 C UNK 0 -3.694 -2.066 3.301 0.00 0.00 C+0 HETATM 112 O UNK 0 -3.439 -0.783 3.920 0.00 0.00 O+0 HETATM 113 C UNK 0 -2.646 -2.376 2.231 0.00 0.00 C+0 HETATM 114 O UNK 0 -1.356 -2.534 2.842 0.00 0.00 O+0 HETATM 115 C UNK 0 -6.039 -6.760 -2.510 0.00 0.00 C+0 HETATM 116 O UNK 0 -6.848 -7.557 -1.634 0.00 0.00 O+0 HETATM 117 C UNK 0 -6.948 -5.752 -3.227 0.00 0.00 C+0 HETATM 118 O UNK 0 -7.871 -6.477 -4.061 0.00 0.00 O+0 HETATM 119 H UNK 0 -9.461 -2.292 -4.981 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.606 -0.891 -4.277 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.994 -1.644 -5.764 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.132 -3.790 -5.691 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.716 -5.309 -4.932 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.336 -3.543 -2.431 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.543 -1.619 -3.227 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.228 -2.885 -1.645 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.921 -3.113 -2.761 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.894 -0.529 -1.449 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.379 -1.357 -1.133 0.00 0.00 H+0 HETATM 130 H UNK 0 0.776 -0.644 -2.882 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.158 -2.038 -3.299 0.00 0.00 H+0 HETATM 132 H UNK 0 0.132 -0.813 -4.505 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.281 0.502 -3.729 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.594 1.116 -6.040 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.963 0.593 -5.711 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.603 2.728 -4.318 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.255 3.014 -5.396 0.00 0.00 H+0 HETATM 138 H UNK 0 0.863 1.129 -4.462 0.00 0.00 H+0 HETATM 139 H UNK 0 1.043 2.821 -4.708 0.00 0.00 H+0 HETATM 140 H UNK 0 1.540 2.095 -3.167 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.087 1.528 -2.026 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.803 0.761 -0.286 0.00 0.00 H+0 HETATM 143 H UNK 0 0.649 0.542 -1.242 0.00 0.00 H+0 HETATM 144 H UNK 0 0.882 2.487 0.254 0.00 0.00 H+0 HETATM 145 H UNK 0 1.531 4.603 0.028 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.769 6.361 -0.812 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.742 5.367 0.631 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.801 8.582 0.024 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.250 7.773 1.533 0.00 0.00 H+0 HETATM 150 H UNK 0 0.038 8.987 1.529 0.00 0.00 H+0 HETATM 151 H UNK 0 0.331 6.186 2.660 0.00 0.00 H+0 HETATM 152 H UNK 0 1.644 7.366 2.595 0.00 0.00 H+0 HETATM 153 H UNK 0 1.874 5.743 1.932 0.00 0.00 H+0 HETATM 154 H UNK 0 1.694 8.748 -0.180 0.00 0.00 H+0 HETATM 155 H UNK 0 4.731 5.703 1.093 0.00 0.00 H+0 HETATM 156 H UNK 0 6.950 4.944 1.847 0.00 0.00 H+0 HETATM 157 H UNK 0 8.879 6.508 1.846 0.00 0.00 H+0 HETATM 158 H UNK 0 8.581 8.839 1.053 0.00 0.00 H+0 HETATM 159 H UNK 0 5.521 10.054 -0.160 0.00 0.00 H+0 HETATM 160 H UNK 0 0.751 7.592 -2.091 0.00 0.00 H+0 HETATM 161 H UNK 0 2.496 7.684 -2.235 0.00 0.00 H+0 HETATM 162 H UNK 0 5.398 4.006 -1.376 0.00 0.00 H+0 HETATM 163 H UNK 0 6.158 1.937 -3.734 0.00 0.00 H+0 HETATM 164 H UNK 0 5.665 -0.531 -3.307 0.00 0.00 H+0 HETATM 165 H UNK 0 4.259 -0.029 -2.332 0.00 0.00 H+0 HETATM 166 H UNK 0 3.690 1.261 -4.236 0.00 0.00 H+0 HETATM 167 H UNK 0 7.280 0.629 -1.837 0.00 0.00 H+0 HETATM 168 H UNK 0 8.241 2.469 -1.118 0.00 0.00 H+0 HETATM 169 H UNK 0 6.636 1.668 0.478 0.00 0.00 H+0 HETATM 170 H UNK 0 5.109 -0.036 0.782 0.00 0.00 H+0 HETATM 171 H UNK 0 3.772 1.663 -0.234 0.00 0.00 H+0 HETATM 172 H UNK 0 2.893 2.282 1.554 0.00 0.00 H+0 HETATM 173 H UNK 0 5.358 4.200 3.459 0.00 0.00 H+0 HETATM 174 H UNK 0 2.841 5.074 4.967 0.00 0.00 H+0 HETATM 175 H UNK 0 4.486 5.535 5.446 0.00 0.00 H+0 HETATM 176 H UNK 0 3.815 6.062 3.892 0.00 0.00 H+0 HETATM 177 H UNK 0 3.952 2.993 5.822 0.00 0.00 H+0 HETATM 178 H UNK 0 5.760 3.836 6.881 0.00 0.00 H+0 HETATM 179 H UNK 0 8.858 4.301 4.776 0.00 0.00 H+0 HETATM 180 H UNK 0 8.284 6.824 6.421 0.00 0.00 H+0 HETATM 181 H UNK 0 8.378 6.779 4.668 0.00 0.00 H+0 HETATM 182 H UNK 0 10.493 5.762 6.268 0.00 0.00 H+0 HETATM 183 H UNK 0 8.262 4.743 7.764 0.00 0.00 H+0 HETATM 184 H UNK 0 10.007 3.217 7.863 0.00 0.00 H+0 HETATM 185 H UNK 0 8.207 2.159 6.120 0.00 0.00 H+0 HETATM 186 H UNK 0 6.878 1.545 7.861 0.00 0.00 H+0 HETATM 187 H UNK 0 4.408 0.595 4.785 0.00 0.00 H+0 HETATM 188 H UNK 0 2.761 0.581 6.175 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.648 -0.907 4.681 0.00 0.00 H+0 HETATM 190 H UNK 0 0.397 1.549 3.184 0.00 0.00 H+0 HETATM 191 H UNK 0 0.396 -0.111 2.606 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.007 0.072 3.048 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.440 1.808 5.088 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.543 -0.167 5.525 0.00 0.00 H+0 HETATM 195 H UNK 0 0.106 0.792 7.529 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.665 2.246 7.656 0.00 0.00 H+0 HETATM 197 H UNK 0 0.996 2.892 5.459 0.00 0.00 H+0 HETATM 198 H UNK 0 1.323 3.200 7.746 0.00 0.00 H+0 HETATM 199 H UNK 0 5.548 1.493 2.771 0.00 0.00 H+0 HETATM 200 H UNK 0 3.213 -0.046 2.549 0.00 0.00 H+0 HETATM 201 H UNK 0 1.928 4.385 -3.627 0.00 0.00 H+0 HETATM 202 H UNK 0 2.655 6.401 -4.228 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.682 5.890 -3.233 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.366 4.805 -4.531 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.764 4.345 -3.088 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.179 5.102 -1.641 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.624 3.422 -1.581 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.879 -0.475 -6.652 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.939 -0.274 -5.245 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.798 -1.841 -6.047 0.00 0.00 H+0 HETATM 211 H UNK 0 -2.615 -2.956 -6.184 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.562 -1.563 -6.370 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.336 -2.688 -5.023 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.313 -5.400 -0.969 0.00 0.00 H+0 HETATM 215 H UNK 0 -3.335 -7.570 -1.865 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.524 -7.822 -0.578 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.065 -5.429 -1.606 0.00 0.00 H+0 HETATM 218 H UNK 0 0.089 -6.049 -2.318 0.00 0.00 H+0 HETATM 219 H UNK 0 2.049 -7.616 -2.134 0.00 0.00 H+0 HETATM 220 H UNK 0 0.526 -8.459 -2.493 0.00 0.00 H+0 HETATM 221 H UNK 0 1.183 -8.523 -0.869 0.00 0.00 H+0 HETATM 222 H UNK 0 1.963 -5.418 -0.708 0.00 0.00 H+0 HETATM 223 H UNK 0 0.529 -7.178 0.912 0.00 0.00 H+0 HETATM 224 H UNK 0 0.081 -3.839 -0.873 0.00 0.00 H+0 HETATM 225 H UNK 0 1.174 -4.467 1.611 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.281 -5.394 1.370 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.991 -4.529 2.107 0.00 0.00 H+0 HETATM 228 H UNK 0 -6.317 -3.305 1.406 0.00 0.00 H+0 HETATM 229 H UNK 0 -5.372 -4.223 2.564 0.00 0.00 H+0 HETATM 230 H UNK 0 -5.183 -1.200 2.009 0.00 0.00 H+0 HETATM 231 H UNK 0 -6.123 -2.680 4.253 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.636 -2.796 4.117 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.323 -0.468 4.216 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.563 -1.526 1.543 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.731 -2.760 2.116 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.617 -7.445 -3.256 0.00 0.00 H+0 HETATM 237 H UNK 0 -7.223 -6.976 -0.948 0.00 0.00 H+0 HETATM 238 H UNK 0 -7.561 -5.227 -2.487 0.00 0.00 H+0 HETATM 239 H UNK 0 -8.190 -7.228 -3.524 0.00 0.00 H+0 CONECT 1 2 119 120 121 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 122 CONECT 5 4 6 117 123 CONECT 6 92 5 7 124 CONECT 7 8 6 CONECT 8 7 89 9 125 CONECT 9 10 8 126 127 CONECT 10 11 9 128 129 CONECT 11 18 10 12 13 CONECT 12 11 130 131 132 CONECT 13 14 89 11 133 CONECT 14 13 15 134 135 CONECT 15 14 16 136 137 CONECT 16 15 17 18 87 CONECT 17 16 138 139 140 CONECT 18 11 16 19 141 CONECT 19 18 20 142 143 CONECT 20 21 19 144 CONECT 21 87 22 20 CONECT 22 23 21 39 145 CONECT 23 22 24 146 147 CONECT 24 27 23 25 26 CONECT 25 24 148 149 150 CONECT 26 24 151 152 153 CONECT 27 38 24 28 154 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 32 36 29 CONECT 32 31 33 155 CONECT 33 32 34 156 CONECT 34 33 35 157 CONECT 35 34 36 158 CONECT 36 35 31 37 CONECT 37 36 159 CONECT 38 39 27 160 161 CONECT 39 38 40 84 22 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 52 44 42 162 CONECT 44 45 43 CONECT 45 48 44 46 163 CONECT 46 47 45 164 165 CONECT 47 46 166 CONECT 48 50 45 49 167 CONECT 49 48 168 CONECT 50 52 48 51 169 CONECT 51 50 170 CONECT 52 43 50 53 171 CONECT 53 52 54 CONECT 54 82 55 53 172 CONECT 55 54 56 CONECT 56 55 58 57 173 CONECT 57 56 174 175 176 CONECT 58 69 56 59 177 CONECT 59 60 58 CONECT 60 67 61 59 178 CONECT 61 60 62 CONECT 62 61 65 63 179 CONECT 63 62 64 180 181 CONECT 64 63 182 CONECT 65 67 62 66 183 CONECT 66 65 184 CONECT 67 65 60 68 185 CONECT 68 67 186 CONECT 69 70 58 82 187 CONECT 70 69 71 CONECT 71 80 72 70 188 CONECT 72 71 73 CONECT 73 72 76 74 189 CONECT 74 75 73 190 191 CONECT 75 74 192 CONECT 76 73 78 77 193 CONECT 77 76 194 CONECT 78 80 76 79 195 CONECT 79 78 196 CONECT 80 78 71 81 197 CONECT 81 80 198 CONECT 82 69 54 83 199 CONECT 83 82 200 CONECT 84 85 86 39 201 CONECT 85 84 202 CONECT 86 87 84 203 204 CONECT 87 88 21 86 16 CONECT 88 87 205 206 207 CONECT 89 8 13 90 91 CONECT 90 89 208 209 210 CONECT 91 89 211 212 213 CONECT 92 93 6 CONECT 93 115 92 94 214 CONECT 94 95 93 215 216 CONECT 95 94 96 CONECT 96 104 97 95 217 CONECT 97 98 96 CONECT 98 100 97 99 218 CONECT 99 98 219 220 221 CONECT 100 102 98 101 222 CONECT 101 100 223 CONECT 102 104 100 103 224 CONECT 103 102 225 CONECT 104 96 102 105 226 CONECT 105 104 106 CONECT 106 113 107 105 227 CONECT 107 108 106 CONECT 108 109 107 228 229 CONECT 109 111 108 110 230 CONECT 110 109 231 CONECT 111 113 109 112 232 CONECT 112 111 233 CONECT 113 106 111 114 234 CONECT 114 113 235 CONECT 115 117 93 116 236 CONECT 116 115 237 CONECT 117 115 118 5 238 CONECT 118 117 239 CONECT 119 1 CONECT 120 1 CONECT 121 1 CONECT 122 4 CONECT 123 5 CONECT 124 6 CONECT 125 8 CONECT 126 9 CONECT 127 9 CONECT 128 10 CONECT 129 10 CONECT 130 12 CONECT 131 12 CONECT 132 12 CONECT 133 13 CONECT 134 14 CONECT 135 14 CONECT 136 15 CONECT 137 15 CONECT 138 17 CONECT 139 17 CONECT 140 17 CONECT 141 18 CONECT 142 19 CONECT 143 19 CONECT 144 20 CONECT 145 22 CONECT 146 23 CONECT 147 23 CONECT 148 25 CONECT 149 25 CONECT 150 25 CONECT 151 26 CONECT 152 26 CONECT 153 26 CONECT 154 27 CONECT 155 32 CONECT 156 33 CONECT 157 34 CONECT 158 35 CONECT 159 37 CONECT 160 38 CONECT 161 38 CONECT 162 43 CONECT 163 45 CONECT 164 46 CONECT 165 46 CONECT 166 47 CONECT 167 48 CONECT 168 49 CONECT 169 50 CONECT 170 51 CONECT 171 52 CONECT 172 54 CONECT 173 56 CONECT 174 57 CONECT 175 57 CONECT 176 57 CONECT 177 58 CONECT 178 60 CONECT 179 62 CONECT 180 63 CONECT 181 63 CONECT 182 64 CONECT 183 65 CONECT 184 66 CONECT 185 67 CONECT 186 68 CONECT 187 69 CONECT 188 71 CONECT 189 73 CONECT 190 74 CONECT 191 74 CONECT 192 75 CONECT 193 76 CONECT 194 77 CONECT 195 78 CONECT 196 79 CONECT 197 80 CONECT 198 81 CONECT 199 82 CONECT 200 83 CONECT 201 84 CONECT 202 85 CONECT 203 86 CONECT 204 86 CONECT 205 88 CONECT 206 88 CONECT 207 88 CONECT 208 90 CONECT 209 90 CONECT 210 90 CONECT 211 91 CONECT 212 91 CONECT 213 91 CONECT 214 93 CONECT 215 94 CONECT 216 94 CONECT 217 96 CONECT 218 98 CONECT 219 99 CONECT 220 99 CONECT 221 99 CONECT 222 100 CONECT 223 101 CONECT 224 102 CONECT 225 103 CONECT 226 104 CONECT 227 106 CONECT 228 108 CONECT 229 108 CONECT 230 109 CONECT 231 110 CONECT 232 111 CONECT 233 112 CONECT 234 113 CONECT 235 114 CONECT 236 115 CONECT 237 116 CONECT 238 117 CONECT 239 118 MASTER 0 0 0 0 0 0 0 0 239 0 502 0 END SMILES for NP0026416 (Adianthifolioside A)[H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0026416 (Adianthifolioside A)InChI=1S/C79H121NO38/c1-29-47(88)55(96)63(116-67-57(98)48(89)36(86)27-104-67)71(106-29)105-28-40-52(93)53(94)46(80-31(3)84)66(111-40)113-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(112-65(102)32-13-11-12-14-35(32)85)23-79(34,43(87)22-78(33,77)10)73(103)118-72-64(56(97)50(91)38(25-82)110-72)117-70-60(101)62(115-69-59(100)54(95)49(90)37(24-81)108-69)61(30(2)107-70)114-68-58(99)51(92)39(26-83)109-68/h11-15,29-30,34,36-64,66-72,81-83,85-101H,16-28H2,1-10H3,(H,80,84)/t29-,30+,34+,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-,66+,67+,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1 3D Structure for NP0026416 (Adianthifolioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C79H121NO38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1692.8060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1691.75666 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(2-hydroxybenzoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-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)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-3-(2-hydroxybenzoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H121NO38/c1-29-47(88)55(96)63(116-67-57(98)48(89)36(86)27-104-67)71(106-29)105-28-40-52(93)53(94)46(80-31(3)84)66(111-40)113-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(112-65(102)32-13-11-12-14-35(32)85)23-79(34,43(87)22-78(33,77)10)73(103)118-72-64(56(97)50(91)38(25-82)110-72)117-70-60(101)62(115-69-59(100)54(95)49(90)37(24-81)108-69)61(30(2)107-70)114-68-58(99)51(92)39(26-83)109-68/h11-15,29-30,34,36-64,66-72,81-83,85-101H,16-28H2,1-10H3,(H,80,84)/t29-,30+,34+,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-,66+,67+,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QRFBXSRAUFTQQC-JBVMUASZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10258002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21629542 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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