Showing NP-Card for hederifolioside E (NP0041094)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:05:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041094 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | hederifolioside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | hederifolioside E is found in Cyclamen hederifolium. hederifolioside E was first documented in 2012 (Altunkeyik, H., et al.). Based on a literature review very few articles have been published on Hederifolioside E. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041094 (hederifolioside E)
Mrv1652306212101053D
223234 0 0 0 0 999 V2000
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75185 1 0 0 0 0
97208 1 0 0 0 0
M END
3D MOL for NP0041094 (hederifolioside E)
RDKit 3D
223234 0 0 0 0 0 0 0 0999 V2000
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74184 1 0
75185 1 0
97208 1 0
M END
3D SDF for NP0041094 (hederifolioside E)
Mrv1652306212101053D
223234 0 0 0 0 999 V2000
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90199 1 0 0 0 0
91200 1 6 0 0 0
92201 1 0 0 0 0
84192 1 1 0 0 0
85193 1 0 0 0 0
85194 1 0 0 0 0
86195 1 0 0 0 0
37143 1 0 0 0 0
33139 1 1 0 0 0
36142 1 6 0 0 0
38144 1 1 0 0 0
39145 1 0 0 0 0
40146 1 1 0 0 0
41147 1 0 0 0 0
35140 1 0 0 0 0
35141 1 0 0 0 0
17125 1 0 0 0 0
11119 1 6 0 0 0
16124 1 1 0 0 0
18126 1 1 0 0 0
31138 1 6 0 0 0
13120 1 6 0 0 0
14121 1 0 0 0 0
14122 1 0 0 0 0
6115 1 6 0 0 0
9118 1 1 0 0 0
42148 1 6 0 0 0
43149 1 0 0 0 0
44150 1 1 0 0 0
8116 1 0 0 0 0
8117 1 0 0 0 0
52157 1 0 0 0 0
46151 1 1 0 0 0
51156 1 6 0 0 0
53158 1 1 0 0 0
54159 1 0 0 0 0
55160 1 6 0 0 0
56161 1 0 0 0 0
48152 1 1 0 0 0
57162 1 0 0 0 0
57163 1 0 0 0 0
4114 1 6 0 0 0
58164 1 0 0 0 0
58165 1 0 0 0 0
106221 1 0 0 0 0
106222 1 0 0 0 0
105219 1 0 0 0 0
105220 1 0 0 0 0
61169 1 6 0 0 0
63172 1 0 0 0 0
62170 1 0 0 0 0
62171 1 0 0 0 0
60166 1 0 0 0 0
60167 1 0 0 0 0
60168 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
3111 1 0 0 0 0
3112 1 0 0 0 0
3113 1 0 0 0 0
100211 1 0 0 0 0
100212 1 0 0 0 0
98209 1 1 0 0 0
65173 1 1 0 0 0
94204 1 0 0 0 0
94205 1 0 0 0 0
93202 1 0 0 0 0
93203 1 0 0 0 0
66174 1 0 0 0 0
66175 1 0 0 0 0
69179 1 0 0 0 0
69180 1 0 0 0 0
102213 1 0 0 0 0
102214 1 0 0 0 0
102215 1 0 0 0 0
104216 1 0 0 0 0
104217 1 0 0 0 0
104218 1 0 0 0 0
96206 1 0 0 0 0
96207 1 0 0 0 0
99210 1 0 0 0 0
68176 1 0 0 0 0
68177 1 0 0 0 0
68178 1 0 0 0 0
49153 1 0 0 0 0
49154 1 0 0 0 0
50155 1 0 0 0 0
15123 1 0 0 0 0
77187 1 0 0 0 0
71181 1 6 0 0 0
76186 1 1 0 0 0
78188 1 6 0 0 0
79189 1 0 0 0 0
80190 1 1 0 0 0
73182 1 6 0 0 0
74183 1 0 0 0 0
74184 1 0 0 0 0
75185 1 0 0 0 0
97208 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041094
> <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])([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])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([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/C70H116O37/c1-65(2)35-9-12-68(5)36(8-7-26-27-15-66(3,13-14-70(27,24-76)37(78)16-69(26,68)6)25-96-63-56(49(89)43(83)32(20-74)100-63)106-61-53(93)48(88)42(82)31(19-73)99-61)67(35,4)11-10-38(65)103-62-55(105-60-52(92)47(87)41(81)30(18-72)98-60)45(85)34(23-95-62)102-64-57(107-58-50(90)39(79)28(77)22-94-58)54(44(84)33(21-75)101-64)104-59-51(91)46(86)40(80)29(17-71)97-59/h7,27-64,71-93H,8-25H2,1-6H3/t27-,28+,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-,66-,67-,68+,69+,70+/m0/s1
> <INCHI_KEY>
HMNPPRLAHIUDQF-JCVOLDHOSA-N
> <FORMULA>
C70H116O37
> <MOLECULAR_WEIGHT>
1549.661
> <EXACT_MASS>
1548.719544675
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_ATOM_COUNT>
223
> <JCHEM_AVERAGE_POLARIZABILITY>
160.435113144859
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-11-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.36
> <JCHEM_LOGP>
-7.524392181666665
> <ALOGPS_LOGS>
-2.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.075430992111505
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675487653972906
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428863135
> <JCHEM_POLAR_SURFACE_AREA>
594.5100000000002
> <JCHEM_REFRACTIVITY>
351.9402999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-11-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041094 (hederifolioside E)
RDKit 3D
223234 0 0 0 0 0 0 0 0999 V2000
-1.9037 1.1502 -4.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 0.2828 -3.1089 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4463 -0.2261 -3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 1.2181 -1.9039 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6980 2.1736 -1.7004 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2422 3.5198 -1.4918 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2185 3.5650 -0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7276 4.8829 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 5.7979 0.2800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2371 5.2903 1.5656 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 6.3405 2.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4675 7.0170 2.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7349 7.7510 4.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5548 8.6832 4.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 9.4274 5.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 6.7963 5.3076 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7543 7.4678 6.3099 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6828 5.4999 4.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6748 4.5163 4.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0824 3.1797 4.8743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6933 2.8769 6.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 1.5180 6.5892 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5303 1.3408 8.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1119 1.4394 8.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 0.5173 5.6668 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6317 -0.8200 5.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 0.8103 4.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8378 -0.0106 3.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 2.2752 3.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8308 2.4811 2.5256 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 5.7213 3.5909 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6179 6.6173 3.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7860 5.9907 4.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2727 4.9681 3.4793 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5470 5.4305 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0527 6.8740 2.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9154 7.0610 0.9518 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8060 7.1860 3.3686 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3759 8.5031 3.3149 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8692 7.0770 4.5814 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6724 6.7840 5.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9991 5.8002 -0.7203 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0871 6.5900 -0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 4.3752 -1.0707 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3931 4.4811 -2.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 4.3597 -1.7832 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2673 3.0538 -2.0705 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8250 2.8660 -3.3809 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7651 2.9388 -4.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5520 4.2658 -4.9604 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0294 3.8051 -3.6001 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2653 3.1058 -3.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0057 5.0181 -2.6592 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7865 6.0980 -3.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5858 5.5028 -2.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6212 6.6576 -1.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4643 0.4491 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4348 -0.6709 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 -1.6867 -1.8503 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9488 -2.5290 -1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5892 -2.5845 -2.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0281 -3.3292 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0580 -4.3907 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5787 -4.7787 -2.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5705 -5.9403 -2.1475 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0236 -5.4380 -2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0509 -6.5731 -2.0156 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4568 -6.0226 -2.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 -7.1283 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6441 -6.2217 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6234 -5.2760 0.8978 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8112 -5.9495 1.3214 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8465 -5.0401 1.7035 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1189 -5.8338 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2431 -4.9820 2.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3889 -4.2074 2.9084 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3956 -3.2665 3.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1014 -3.4596 2.5529 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6891 -2.7193 3.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0237 -4.4443 2.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8833 -3.7055 1.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -3.4347 2.6200 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8020 -4.3072 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 -4.0512 3.3512 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6539 -5.1239 3.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3457 -5.0658 4.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1696 -2.6394 3.1146 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0789 -2.3604 4.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2896 -1.6117 3.3117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8666 -0.2909 2.9336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5119 -1.9584 2.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6061 -1.0926 2.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 -7.7444 -3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5587 -7.4911 -3.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 -7.0658 -3.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7086 -8.3272 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -8.1020 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 -6.6048 -4.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1857 -7.4094 -5.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3072 -5.1414 -4.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -4.1146 -3.4669 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1821 -2.9751 -3.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -3.5075 -3.3291 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3777 -4.6732 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -2.6510 -4.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 -1.8112 -4.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9175 -0.8676 -3.1752 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8713 1.4580 -4.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2746 0.6157 -5.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 2.0630 -4.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 -0.6722 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 0.5914 -3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6554 -0.9635 -3.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7065 1.7340 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 3.8769 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 5.2815 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 4.7891 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 6.8122 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2418 7.0803 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6155 8.3916 3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3743 8.1138 4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4101 9.3820 3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 10.0267 5.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 6.5256 5.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 8.3005 6.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3158 5.1545 5.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1697 3.0758 4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0437 1.3564 6.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 2.1273 8.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 0.3651 8.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0750 1.4409 9.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 0.5847 5.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 -1.4234 5.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 0.5389 4.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0500 0.3851 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2844 2.4811 3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 3.4336 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 4.7609 3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 5.5206 5.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2814 4.7430 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6420 5.3192 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 7.5798 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3599 6.9256 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6602 6.5053 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7691 8.5659 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3870 8.0406 4.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3363 7.4988 5.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6676 6.3009 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7446 6.6899 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 3.9000 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8500 4.4687 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1791 1.8277 -3.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0973 2.3495 -5.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8104 2.5438 -4.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7700 4.2355 -5.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1022 4.1172 -4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1765 2.6525 -2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4787 4.7750 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6416 5.7028 -3.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1276 5.8773 -3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 7.2439 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1386 1.1400 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 0.0715 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3920 -1.1900 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5507 -0.2084 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -2.0057 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0041094 (hederifolioside E)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 -1.904 1.150 -4.395 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.993 0.283 -3.109 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.446 -0.226 -3.034 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.648 1.218 -1.904 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.698 2.174 -1.700 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.242 3.520 -1.492 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.218 3.565 -0.499 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.728 4.883 -0.255 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.830 5.798 0.280 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.237 5.290 1.566 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.641 6.340 2.459 0.00 0.00 C+0 HETATM 12 O UNK 0 -1.468 7.017 2.930 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.735 7.751 4.122 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.555 8.683 4.418 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.793 9.427 5.612 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.979 6.796 5.308 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.754 7.468 6.310 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.683 5.500 4.866 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.675 4.516 4.578 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.082 3.180 4.874 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.693 2.877 6.207 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.958 1.518 6.589 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.530 1.341 8.055 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.112 1.439 8.194 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.238 0.517 5.667 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.632 -0.820 5.995 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.609 0.810 4.212 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.838 -0.011 3.303 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.362 2.275 3.868 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.831 2.481 2.526 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.515 5.721 3.591 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.618 6.617 3.817 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.786 5.991 4.356 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.273 4.968 3.479 0.00 0.00 O+0 HETATM 35 C UNK 0 -6.547 5.431 2.153 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.053 6.874 2.079 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.915 7.061 0.952 0.00 0.00 O+0 HETATM 38 C UNK 0 -7.806 7.186 3.369 0.00 0.00 C+0 HETATM 39 O UNK 0 -8.376 8.503 3.315 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.869 7.077 4.581 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.672 6.784 5.739 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.999 5.800 -0.720 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.087 6.590 -0.216 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.463 4.375 -1.071 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.393 4.481 -2.171 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.763 4.360 -1.783 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.267 3.054 -2.071 0.00 0.00 O+0 HETATM 48 C UNK 0 -6.825 2.866 -3.381 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.765 2.939 -4.495 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.552 4.266 -4.960 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.029 3.805 -3.600 0.00 0.00 C+0 HETATM 52 O UNK 0 -9.265 3.106 -3.343 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.006 5.018 -2.659 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.787 6.098 -3.197 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.586 5.503 -2.416 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.621 6.658 -1.539 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.464 0.449 -0.594 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.435 -0.671 -0.701 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.710 -1.687 -1.850 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.949 -2.529 -1.451 0.00 0.00 C+0 HETATM 61 C UNK 0 0.589 -2.584 -2.049 0.00 0.00 C+0 HETATM 62 C UNK 0 1.028 -3.329 -0.772 0.00 0.00 C+0 HETATM 63 C UNK 0 2.058 -4.391 -0.967 0.00 0.00 C+0 HETATM 64 C UNK 0 2.579 -4.779 -2.145 0.00 0.00 C+0 HETATM 65 C UNK 0 3.571 -5.940 -2.147 0.00 0.00 C+0 HETATM 66 C UNK 0 5.024 -5.438 -2.229 0.00 0.00 C+0 HETATM 67 C UNK 0 6.051 -6.573 -2.016 0.00 0.00 C+0 HETATM 68 C UNK 0 7.457 -6.023 -2.349 0.00 0.00 C+0 HETATM 69 C UNK 0 6.048 -7.128 -0.554 0.00 0.00 C+0 HETATM 70 O UNK 0 5.644 -6.222 0.470 0.00 0.00 O+0 HETATM 71 C UNK 0 6.623 -5.276 0.898 0.00 0.00 C+0 HETATM 72 O UNK 0 7.811 -5.949 1.321 0.00 0.00 O+0 HETATM 73 C UNK 0 8.847 -5.040 1.704 0.00 0.00 C+0 HETATM 74 C UNK 0 10.119 -5.834 2.029 0.00 0.00 C+0 HETATM 75 O UNK 0 11.243 -4.982 2.224 0.00 0.00 O+0 HETATM 76 C UNK 0 8.389 -4.207 2.908 0.00 0.00 C+0 HETATM 77 O UNK 0 9.396 -3.267 3.302 0.00 0.00 O+0 HETATM 78 C UNK 0 7.101 -3.460 2.553 0.00 0.00 C+0 HETATM 79 O UNK 0 6.689 -2.719 3.713 0.00 0.00 O+0 HETATM 80 C UNK 0 6.024 -4.444 2.065 0.00 0.00 C+0 HETATM 81 O UNK 0 4.883 -3.705 1.600 0.00 0.00 O+0 HETATM 82 C UNK 0 3.914 -3.435 2.620 0.00 0.00 C+0 HETATM 83 O UNK 0 2.802 -4.307 2.433 0.00 0.00 O+0 HETATM 84 C UNK 0 1.735 -4.051 3.351 0.00 0.00 C+0 HETATM 85 C UNK 0 0.654 -5.124 3.158 0.00 0.00 C+0 HETATM 86 O UNK 0 -0.346 -5.066 4.170 0.00 0.00 O+0 HETATM 87 C UNK 0 1.170 -2.639 3.115 0.00 0.00 C+0 HETATM 88 O UNK 0 0.079 -2.360 4.005 0.00 0.00 O+0 HETATM 89 C UNK 0 2.290 -1.612 3.312 0.00 0.00 C+0 HETATM 90 O UNK 0 1.867 -0.291 2.934 0.00 0.00 O+0 HETATM 91 C UNK 0 3.512 -1.958 2.461 0.00 0.00 C+0 HETATM 92 O UNK 0 4.606 -1.093 2.839 0.00 0.00 O+0 HETATM 93 C UNK 0 5.757 -7.744 -3.005 0.00 0.00 C+0 HETATM 94 C UNK 0 4.559 -7.491 -3.932 0.00 0.00 C+0 HETATM 95 C UNK 0 3.255 -7.066 -3.189 0.00 0.00 C+0 HETATM 96 C UNK 0 2.709 -8.327 -2.452 0.00 0.00 C+0 HETATM 97 O UNK 0 1.450 -8.102 -1.825 0.00 0.00 O+0 HETATM 98 C UNK 0 2.162 -6.605 -4.202 0.00 0.00 C+0 HETATM 99 O UNK 0 2.186 -7.409 -5.386 0.00 0.00 O+0 HETATM 100 C UNK 0 2.307 -5.141 -4.630 0.00 0.00 C+0 HETATM 101 C UNK 0 2.160 -4.115 -3.467 0.00 0.00 C+0 HETATM 102 C UNK 0 3.182 -2.975 -3.766 0.00 0.00 C+0 HETATM 103 C UNK 0 0.643 -3.507 -3.329 0.00 0.00 C+0 HETATM 104 C UNK 0 -0.378 -4.673 -3.235 0.00 0.00 C+0 HETATM 105 C UNK 0 0.240 -2.651 -4.567 0.00 0.00 C+0 HETATM 106 C UNK 0 -1.034 -1.811 -4.390 0.00 0.00 C+0 HETATM 107 C UNK 0 -0.918 -0.868 -3.175 0.00 0.00 C+0 HETATM 108 H UNK 0 -0.871 1.458 -4.595 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.275 0.616 -5.275 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.502 2.063 -4.307 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.692 -0.672 -2.071 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.160 0.591 -3.175 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.655 -0.964 -3.816 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.707 1.734 -2.140 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.842 3.877 -2.450 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.289 5.282 -1.177 0.00 0.00 H+0 HETATM 117 H UNK 0 0.072 4.789 0.488 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.427 6.812 0.392 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.242 7.080 1.921 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.615 8.392 3.972 0.00 0.00 H+0 HETATM 121 H UNK 0 0.374 8.114 4.533 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.410 9.382 3.587 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.033 10.027 5.722 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.024 6.526 5.776 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.273 8.300 6.503 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.316 5.154 5.692 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.170 3.076 4.761 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.044 1.356 6.546 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.978 2.127 8.672 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.843 0.365 8.439 0.00 0.00 H+0 HETATM 131 H UNK 0 0.075 1.441 9.148 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.150 0.585 5.782 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.013 -1.423 5.538 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.656 0.539 4.027 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.050 0.385 2.424 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.284 2.481 3.858 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.706 3.434 2.317 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.894 4.761 3.223 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.538 5.521 5.313 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.281 4.743 1.718 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.642 5.319 1.548 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.223 7.580 1.957 0.00 0.00 H+0 HETATM 143 H UNK 0 -7.360 6.926 0.154 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.660 6.505 3.477 0.00 0.00 H+0 HETATM 145 H UNK 0 -8.769 8.566 2.421 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.387 8.041 4.786 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.336 7.499 5.780 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.668 6.301 -1.640 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.745 6.690 -0.936 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.941 3.900 -0.204 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.850 4.469 -0.697 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.179 1.828 -3.372 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.097 2.349 -5.355 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.810 2.544 -4.142 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.770 4.236 -5.540 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.102 4.117 -4.647 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.177 2.652 -2.483 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.479 4.775 -1.699 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.642 5.703 -3.460 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.128 5.877 -3.334 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.279 7.244 -1.979 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.139 1.140 0.192 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.429 0.072 -0.237 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.392 -1.190 0.264 0.00 0.00 H+0 HETATM 165 H UNK 0 0.551 -0.208 -0.846 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.606 -2.006 -0.752 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.571 -2.801 -2.306 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.687 -3.459 -0.943 0.00 0.00 H+0 HETATM 169 H UNK 0 1.377 -1.836 -2.209 0.00 0.00 H+0 HETATM 170 H UNK 0 1.445 -2.600 -0.069 0.00 0.00 H+0 HETATM 171 H UNK 0 0.183 -3.800 -0.265 0.00 0.00 H+0 HETATM 172 H UNK 0 2.387 -4.880 -0.050 0.00 0.00 H+0 HETATM 173 H UNK 0 3.498 -6.407 -1.156 0.00 0.00 H+0 HETATM 174 H UNK 0 5.210 -4.992 -3.212 0.00 0.00 H+0 HETATM 175 H UNK 0 5.183 -4.629 -1.508 0.00 0.00 H+0 HETATM 176 H UNK 0 7.521 -5.726 -3.403 0.00 0.00 H+0 HETATM 177 H UNK 0 8.230 -6.779 -2.173 0.00 0.00 H+0 HETATM 178 H UNK 0 7.713 -5.141 -1.757 0.00 0.00 H+0 HETATM 179 H UNK 0 7.006 -7.599 -0.303 0.00 0.00 H+0 HETATM 180 H UNK 0 5.311 -7.936 -0.486 0.00 0.00 H+0 HETATM 181 H UNK 0 6.846 -4.603 0.065 0.00 0.00 H+0 HETATM 182 H UNK 0 9.080 -4.374 0.862 0.00 0.00 H+0 HETATM 183 H UNK 0 9.980 -6.447 2.927 0.00 0.00 H+0 HETATM 184 H UNK 0 10.354 -6.523 1.211 0.00 0.00 H+0 HETATM 185 H UNK 0 10.939 -4.234 2.782 0.00 0.00 H+0 HETATM 186 H UNK 0 8.202 -4.857 3.773 0.00 0.00 H+0 HETATM 187 H UNK 0 8.941 -2.664 3.929 0.00 0.00 H+0 HETATM 188 H UNK 0 7.310 -2.707 1.781 0.00 0.00 H+0 HETATM 189 H UNK 0 6.065 -2.028 3.393 0.00 0.00 H+0 HETATM 190 H UNK 0 5.719 -5.126 2.870 0.00 0.00 H+0 HETATM 191 H UNK 0 4.333 -3.603 3.620 0.00 0.00 H+0 HETATM 192 H UNK 0 2.105 -4.133 4.382 0.00 0.00 H+0 HETATM 193 H UNK 0 1.104 -6.122 3.184 0.00 0.00 H+0 HETATM 194 H UNK 0 0.172 -5.022 2.180 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.573 -4.122 4.298 0.00 0.00 H+0 HETATM 196 H UNK 0 0.776 -2.559 2.096 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.396 -1.594 3.603 0.00 0.00 H+0 HETATM 198 H UNK 0 2.564 -1.544 4.371 0.00 0.00 H+0 HETATM 199 H UNK 0 1.006 -0.121 3.368 0.00 0.00 H+0 HETATM 200 H UNK 0 3.305 -1.741 1.405 0.00 0.00 H+0 HETATM 201 H UNK 0 4.226 -0.190 2.787 0.00 0.00 H+0 HETATM 202 H UNK 0 5.591 -8.684 -2.466 0.00 0.00 H+0 HETATM 203 H UNK 0 6.631 -7.944 -3.639 0.00 0.00 H+0 HETATM 204 H UNK 0 4.384 -8.402 -4.519 0.00 0.00 H+0 HETATM 205 H UNK 0 4.843 -6.722 -4.661 0.00 0.00 H+0 HETATM 206 H UNK 0 3.400 -8.683 -1.682 0.00 0.00 H+0 HETATM 207 H UNK 0 2.568 -9.153 -3.158 0.00 0.00 H+0 HETATM 208 H UNK 0 1.570 -7.422 -1.139 0.00 0.00 H+0 HETATM 209 H UNK 0 1.167 -6.740 -3.774 0.00 0.00 H+0 HETATM 210 H UNK 0 1.750 -8.251 -5.164 0.00 0.00 H+0 HETATM 211 H UNK 0 3.286 -5.034 -5.119 0.00 0.00 H+0 HETATM 212 H UNK 0 1.598 -4.925 -5.437 0.00 0.00 H+0 HETATM 213 H UNK 0 3.218 -2.213 -2.983 0.00 0.00 H+0 HETATM 214 H UNK 0 2.978 -2.482 -4.720 0.00 0.00 H+0 HETATM 215 H UNK 0 4.204 -3.350 -3.860 0.00 0.00 H+0 HETATM 216 H UNK 0 -1.408 -4.334 -3.149 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.187 -5.335 -2.385 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.369 -5.279 -4.146 0.00 0.00 H+0 HETATM 219 H UNK 0 1.033 -1.941 -4.817 0.00 0.00 H+0 HETATM 220 H UNK 0 0.113 -3.288 -5.450 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.913 -2.458 -4.323 0.00 0.00 H+0 HETATM 222 H UNK 0 -1.159 -1.234 -5.312 0.00 0.00 H+0 HETATM 223 H UNK 0 0.032 -0.328 -3.331 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 4 107 1 3 CONECT 3 2 111 112 113 CONECT 4 2 5 57 114 CONECT 5 4 6 CONECT 6 44 7 5 115 CONECT 7 8 6 CONECT 8 9 7 116 117 CONECT 9 42 8 10 118 CONECT 10 9 11 CONECT 11 31 12 10 119 CONECT 12 13 11 CONECT 13 16 12 14 120 CONECT 14 13 15 121 122 CONECT 15 14 123 CONECT 16 18 13 17 124 CONECT 17 16 125 CONECT 18 31 16 19 126 CONECT 19 18 20 CONECT 20 21 29 19 127 CONECT 21 22 20 CONECT 22 25 21 23 128 CONECT 23 22 24 129 130 CONECT 24 23 131 CONECT 25 22 26 27 132 CONECT 26 25 133 CONECT 27 28 29 25 134 CONECT 28 27 135 CONECT 29 30 20 27 136 CONECT 30 29 137 CONECT 31 11 18 32 138 CONECT 32 31 33 CONECT 33 40 34 32 139 CONECT 34 35 33 CONECT 35 36 34 140 141 CONECT 36 38 35 37 142 CONECT 37 36 143 CONECT 38 40 36 39 144 CONECT 39 38 145 CONECT 40 33 38 41 146 CONECT 41 40 147 CONECT 42 44 9 43 148 CONECT 43 42 149 CONECT 44 6 42 45 150 CONECT 45 44 46 CONECT 46 55 47 45 151 CONECT 47 48 46 CONECT 48 51 47 49 152 CONECT 49 48 50 153 154 CONECT 50 49 155 CONECT 51 53 48 52 156 CONECT 52 51 157 CONECT 53 55 51 54 158 CONECT 54 53 159 CONECT 55 46 53 56 160 CONECT 56 55 161 CONECT 57 4 58 162 163 CONECT 58 59 57 164 165 CONECT 59 61 58 107 60 CONECT 60 59 166 167 168 CONECT 61 59 103 62 169 CONECT 62 61 63 170 171 CONECT 63 64 62 172 CONECT 64 63 101 65 CONECT 65 95 66 64 173 CONECT 66 65 67 174 175 CONECT 67 93 66 69 68 CONECT 68 67 176 177 178 CONECT 69 67 70 179 180 CONECT 70 69 71 CONECT 71 80 72 70 181 CONECT 72 73 71 CONECT 73 76 72 74 182 CONECT 74 73 75 183 184 CONECT 75 74 185 CONECT 76 78 73 77 186 CONECT 77 76 187 CONECT 78 80 76 79 188 CONECT 79 78 189 CONECT 80 71 78 81 190 CONECT 81 80 82 CONECT 82 91 83 81 191 CONECT 83 84 82 CONECT 84 87 83 85 192 CONECT 85 84 86 193 194 CONECT 86 85 195 CONECT 87 89 84 88 196 CONECT 88 87 197 CONECT 89 91 87 90 198 CONECT 90 89 199 CONECT 91 82 89 92 200 CONECT 92 91 201 CONECT 93 94 67 202 203 CONECT 94 95 93 204 205 CONECT 95 98 65 94 96 CONECT 96 95 97 206 207 CONECT 97 96 208 CONECT 98 100 95 99 209 CONECT 99 98 210 CONECT 100 98 101 211 212 CONECT 101 102 103 64 100 CONECT 102 101 213 214 215 CONECT 103 105 61 104 101 CONECT 104 103 216 217 218 CONECT 105 106 103 219 220 CONECT 106 107 105 221 222 CONECT 107 106 2 59 223 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 3 CONECT 112 3 CONECT 113 3 CONECT 114 4 CONECT 115 6 CONECT 116 8 CONECT 117 8 CONECT 118 9 CONECT 119 11 CONECT 120 13 CONECT 121 14 CONECT 122 14 CONECT 123 15 CONECT 124 16 CONECT 125 17 CONECT 126 18 CONECT 127 20 CONECT 128 22 CONECT 129 23 CONECT 130 23 CONECT 131 24 CONECT 132 25 CONECT 133 26 CONECT 134 27 CONECT 135 28 CONECT 136 29 CONECT 137 30 CONECT 138 31 CONECT 139 33 CONECT 140 35 CONECT 141 35 CONECT 142 36 CONECT 143 37 CONECT 144 38 CONECT 145 39 CONECT 146 40 CONECT 147 41 CONECT 148 42 CONECT 149 43 CONECT 150 44 CONECT 151 46 CONECT 152 48 CONECT 153 49 CONECT 154 49 CONECT 155 50 CONECT 156 51 CONECT 157 52 CONECT 158 53 CONECT 159 54 CONECT 160 55 CONECT 161 56 CONECT 162 57 CONECT 163 57 CONECT 164 58 CONECT 165 58 CONECT 166 60 CONECT 167 60 CONECT 168 60 CONECT 169 61 CONECT 170 62 CONECT 171 62 CONECT 172 63 CONECT 173 65 CONECT 174 66 CONECT 175 66 CONECT 176 68 CONECT 177 68 CONECT 178 68 CONECT 179 69 CONECT 180 69 CONECT 181 71 CONECT 182 73 CONECT 183 74 CONECT 184 74 CONECT 185 75 CONECT 186 76 CONECT 187 77 CONECT 188 78 CONECT 189 79 CONECT 190 80 CONECT 191 82 CONECT 192 84 CONECT 193 85 CONECT 194 85 CONECT 195 86 CONECT 196 87 CONECT 197 88 CONECT 198 89 CONECT 199 90 CONECT 200 91 CONECT 201 92 CONECT 202 93 CONECT 203 93 CONECT 204 94 CONECT 205 94 CONECT 206 96 CONECT 207 96 CONECT 208 97 CONECT 209 98 CONECT 210 99 CONECT 211 100 CONECT 212 100 CONECT 213 102 CONECT 214 102 CONECT 215 102 CONECT 216 104 CONECT 217 104 CONECT 218 104 CONECT 219 105 CONECT 220 105 CONECT 221 106 CONECT 222 106 CONECT 223 107 MASTER 0 0 0 0 0 0 0 0 223 0 468 0 END SMILES for NP0041094 (hederifolioside E)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[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])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([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 NP0041094 (hederifolioside E)InChI=1S/C70H116O37/c1-65(2)35-9-12-68(5)36(8-7-26-27-15-66(3,13-14-70(27,24-76)37(78)16-69(26,68)6)25-96-63-56(49(89)43(83)32(20-74)100-63)106-61-53(93)48(88)42(82)31(19-73)99-61)67(35,4)11-10-38(65)103-62-55(105-60-52(92)47(87)41(81)30(18-72)98-60)45(85)34(23-95-62)102-64-57(107-58-50(90)39(79)28(77)22-94-58)54(44(84)33(21-75)101-64)104-59-51(91)46(86)40(80)29(17-71)97-59/h7,27-64,71-93H,8-25H2,1-6H3/t27-,28+,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-,66-,67-,68+,69+,70+/m0/s1 3D Structure for NP0041094 (hederifolioside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H116O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1549.6610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1548.71954 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-11-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(3S,4S,5R,6S)-6-{[(3S,4aR,6aR,6bS,8R,8aS,11S,12aS,14aR,14bR)-11-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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])([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])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([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/C70H116O37/c1-65(2)35-9-12-68(5)36(8-7-26-27-15-66(3,13-14-70(27,24-76)37(78)16-69(26,68)6)25-96-63-56(49(89)43(83)32(20-74)100-63)106-61-53(93)48(88)42(82)31(19-73)99-61)67(35,4)11-10-38(65)103-62-55(105-60-52(92)47(87)41(81)30(18-72)98-60)45(85)34(23-95-62)102-64-57(107-58-50(90)39(79)28(77)22-94-58)54(44(84)33(21-75)101-64)104-59-51(91)46(86)40(80)29(17-71)97-59/h7,27-64,71-93H,8-25H2,1-6H3/t27-,28+,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-,66-,67-,68+,69+,70+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HMNPPRLAHIUDQF-JCVOLDHOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 56951425 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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