Showing NP-Card for okhotoside B1 (NP0033563)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:33:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033563 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | okhotoside B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | okhotoside B1 is found in Cucumaria okhotensis. It was first documented in 2008 (Silchenko, A. S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0033563 (okhotoside B1)
Mrv1652306202119333D
172179 0 0 0 0 999 V2000
-1.8043 -2.2083 -3.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3586 0.5891 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 33 -1 85 1
M END
3D MOL for NP0033563 (okhotoside B1)
RDKit 3D
172179 0 0 0 0 0 0 0 0999 V2000
-1.8043 -2.2083 -3.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -2.8435 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3566 -3.6839 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 -3.8102 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8061 -6.0568 1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 -5.6733 3.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5618 -3.5958 3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8518 -2.3971 4.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -1.5131 4.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
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36 34 1 0
7 8 1 0
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4 2 1 0
26 25 1 0
2 1 2 3
2 3 1 0
28 29 1 0
34 35 1 0
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76 78 1 0
38 70 1 0
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72 23 1 0
20 22 1 0
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52 50 1 0
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47 46 1 0
30 31 2 0
72 73 1 0
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72156 1 0
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23115 1 1
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73159 1 0
19108 1 6
18106 1 0
18107 1 0
17105 1 0
15104 1 1
13100 1 0
13101 1 0
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21109 1 0
21110 1 0
21111 1 0
75160 1 0
75161 1 0
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82170 1 0
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77164 1 0
77165 1 0
14102 1 0
14103 1 0
63145 1 0
63146 1 0
63147 1 0
M CHG 2 33 -1 85 1
M END
3D SDF for NP0033563 (okhotoside B1)
Mrv1652306202119333D
172179 0 0 0 0 999 V2000
-1.8043 -2.2083 -3.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5481 4.4386 -1.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.3770 1.3120 6.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9617 -0.1550 6.3135 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9291 0.6496 8.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 2.5699 5.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 3.0725 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9860 3.8004 6.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 3.1764 6.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 4.7678 5.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3414 5.8545 6.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6602 6.3277 5.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6497 5.8477 3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 6.6394 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 7.0581 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 3.8764 2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 4.2327 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3558 2.5204 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5723 0.3335 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7827 0.3629 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 0.6861 1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 2.6082 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 3.4003 -3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 1.7518 -6.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 1.7226 -5.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 2.5577 -4.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 4.1703 -5.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3647 0.3878 -4.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 -1.3880 -5.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 0.0680 -5.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 -1.7275 -4.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 -3.2411 -6.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 -4.3238 -7.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 -2.9586 -8.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2905 -5.4902 -8.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 -5.1904 -5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 -6.5752 -5.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3229 -4.2987 -4.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5157 -6.7516 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3941 -5.5077 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2832 -5.0571 -1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 -3.5729 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2463 -2.2781 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 0.9013 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 2.0807 -4.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 4.7825 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 6.0645 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7066 4.7038 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 6.4049 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 1.4840 7.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2415 1.4772 5.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -0.7361 6.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 -0.4802 7.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -0.8280 3.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -0.6891 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7268 0.7319 3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -4.8425 6.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -5.7606 5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 -4.3865 5.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -5.0614 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 -3.5398 3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 -3.7932 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1234 0.2626 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3586 0.5891 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 0.6973 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -2.8220 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
46 45 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
74 15 1 0 0 0 0
19 18 1 0 0 0 0
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15 16 1 0 0 0 0
66 67 1 0 0 0 0
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12 13 1 0 0 0 0
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12 10 1 6 0 0 0
48 49 1 0 0 0 0
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64 61 1 0 0 0 0
84 7 1 0 0 0 0
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9 10 1 0 0 0 0
12 84 1 0 0 0 0
23 24 1 0 0 0 0
61 59 1 0 0 0 0
20 21 1 1 0 0 0
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74 75 1 6 0 0 0
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80 81 1 0 0 0 0
81 82 1 0 0 0 0
59 60 1 0 0 0 0
10 11 2 0 0 0 0
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7 6 1 6 0 0 0
36 34 1 0 0 0 0
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6 5 1 0 0 0 0
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4 2 1 0 0 0 0
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2 1 2 3 0 0 0
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61 62 1 0 0 0 0
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68 43 1 0 0 0 0
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40 39 1 0 0 0 0
39 38 1 0 0 0 0
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70 71 1 0 0 0 0
78 79 1 0 0 0 0
41 42 1 0 0 0 0
72 23 1 0 0 0 0
20 22 1 0 0 0 0
66 52 1 0 0 0 0
81 83 2 0 0 0 0
52 50 1 0 0 0 0
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50 47 1 0 0 0 0
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30 31 2 0 0 0 0
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56 57 1 0 0 0 0
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25 24 1 0 0 0 0
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40 41 1 0 0 0 0
54137 1 6 0 0 0
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60143 1 0 0 0 0
61144 1 6 0 0 0
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65149 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
56138 1 6 0 0 0
58141 1 0 0 0 0
45129 1 1 0 0 0
50134 1 1 0 0 0
51135 1 0 0 0 0
52136 1 6 0 0 0
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67151 1 0 0 0 0
48131 1 0 0 0 0
48132 1 0 0 0 0
47130 1 6 0 0 0
49133 1 0 0 0 0
25116 1 1 0 0 0
28119 1 6 0 0 0
34120 1 1 0 0 0
35121 1 0 0 0 0
36122 1 6 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
79168 1 6 0 0 0
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72156 1 0 0 0 0
72157 1 0 0 0 0
23115 1 1 0 0 0
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73159 1 0 0 0 0
19108 1 6 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
17105 1 0 0 0 0
15104 1 1 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
84172 1 6 0 0 0
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21110 1 0 0 0 0
21111 1 0 0 0 0
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14102 1 0 0 0 0
14103 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
M CHG 2 33 -1 85 1
M END
> <DATABASE_ID>
NP0033563
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]7([H])C(=C([H])C([H])([H])[C@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])[C@](OC(=O)[C@@]56C([H])([H])C7([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H88O27S.Na/c1-24(2)11-10-16-55(8)46-28(74-25(3)60)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(68)82-55)78-50-45(37(63)32(23-73-50)83-84(69,70)71)81-47-39(65)38(64)42(31(22-59)77-47)79-49-41(67)44(36(62)30(21-58)76-49)80-48-40(66)43(72-9)35(61)29(20-57)75-48;/h12,26,28-50,57-59,61-67H,1,10-11,13-23H2,2-9H3,(H,69,70,71);/q;+1/p-1/t26-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45+,46-,47-,48-,49-,50-,53+,54-,55-,56-;/m0./s1
> <INCHI_KEY>
JZEJFNJSKFLNDB-QCLYGJGDSA-M
> <FORMULA>
C56H87NaO27S
> <MOLECULAR_WEIGHT>
1247.33
> <EXACT_MASS>
1246.505313
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
123.85256629934861
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sodium (3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18S)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl sulfate
> <ALOGPS_LOGP>
2.33
> <JCHEM_LOGP>
-2.139499749404524
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.77060905295453
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9684289536068746
> <JCHEM_PKA_STRONGEST_BASIC>
-3.652283547907394
> <JCHEM_POLAR_SURFACE_AREA>
404.40000000000003
> <JCHEM_REFRACTIVITY>
281.6801
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.69e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sodium (3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18S)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033563 (okhotoside B1)
RDKit 3D
172179 0 0 0 0 0 0 0 0999 V2000
-1.8043 -2.2083 -3.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 -2.8435 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1701 -2.7522 -2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3566 -3.6839 -1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 -3.8102 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 -4.8038 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7783 -4.9252 0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7238 -5.2721 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 -6.0568 1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 -5.6733 3.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -6.4627 4.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8008 -4.1690 3.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5618 -3.5958 3.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 -3.0590 5.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5268 -2.0319 5.4392 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8518 -2.3971 4.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -1.5131 4.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6841 -0.2352 5.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3540 0.4808 5.3424 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1570 1.7667 6.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4518 1.5186 7.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1593 2.8617 5.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 2.3314 6.0935 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4998 2.7856 4.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 4.1612 4.6726 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0845 4.3768 5.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4485 5.7543 5.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 6.3105 4.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8762 7.7176 4.2168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 8.4498 3.4005 S 0 0 2 0 0 6 0 0 0 0 0 0
-3.8952 9.8558 3.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2762 7.8257 3.9391 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 8.0911 2.0185 O 0 0 0 0 0 1 0 0 0 0 0 0
-1.5720 6.0056 3.1169 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8799 6.3255 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 4.5208 3.1971 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0235 4.3036 2.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 4.0068 1.0397 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0508 2.6086 0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3231 2.2350 -0.5377 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2386 0.7067 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 0.1171 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6795 2.9146 -1.4886 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3811 2.5156 -2.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 2.5663 -3.7175 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0692 2.8137 -5.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 1.8366 -5.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2802 2.3947 -5.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 3.6591 -6.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 0.4506 -4.9230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2683 -0.5322 -5.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 0.1562 -4.5713 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7839 -1.0895 -3.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4529 -2.1254 -4.5664 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5887 -2.5485 -5.6203 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -3.5835 -6.4123 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2631 -3.8854 -7.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 -4.7709 -8.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 -4.8293 -5.5444 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9626 -5.9008 -6.3083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 -4.4980 -4.3580 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3604 -5.7054 -3.5642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 -5.7382 -2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 -3.2822 -3.5888 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7307 -2.8473 -2.6229 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3241 1.2570 -3.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6703 1.4964 -4.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 4.4386 -1.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5674 5.1359 -2.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6705 4.8463 0.1594 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4299 6.2630 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3770 1.3120 6.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 -0.1550 6.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 -0.5030 5.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5260 -0.3150 3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 -3.8071 4.1736 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2868 -4.7504 5.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 -3.9926 3.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 -3.4044 1.8618 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9110 -1.9796 1.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -1.2893 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1674 0.1592 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6745 -1.7659 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 -3.7278 1.8128 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9107 -5.2302 -6.2109 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.1231 -1.6205 -3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7373 -2.2349 -2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7032 -2.3083 -1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3761 -2.1366 -3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 -3.7495 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -3.2695 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7595 -4.6911 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 -2.8260 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3115 -4.1617 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 -5.7965 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -4.5454 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -6.0640 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6727 -5.6772 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5220 0.4226 5.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 0.8648 4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 1.3661 7.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1579 2.3854 8.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9291 0.6496 8.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 2.5699 5.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0702 3.0725 4.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3933 -1.7275 -4.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 -3.2411 -6.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0135 -2.9586 -8.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2905 -5.4902 -8.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4268 -5.1904 -5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2110 -6.5752 -5.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5157 -6.7516 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3941 -5.5077 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6595 -2.8220 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
46 45 1 0
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74 15 1 0
19 18 1 0
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17 16 2 0
15 16 1 0
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12 13 1 0
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48 49 1 0
57 58 1 0
54 64 1 0
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84 7 1 0
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23 24 1 0
61 59 1 0
20 21 1 1
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56 55 1 0
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55 54 1 0
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59 60 1 0
10 11 2 0
25 36 1 0
7 6 1 6
36 34 1 0
7 8 1 0
34 28 1 0
6 5 1 0
28 27 1 0
5 4 1 0
27 26 1 0
4 2 1 0
26 25 1 0
2 1 2 3
2 3 1 0
28 29 1 0
34 35 1 0
36 37 1 0
79 84 1 0
61 62 1 0
64 65 1 0
45 66 1 0
12 76 1 0
76 78 1 0
38 70 1 0
70 68 1 0
68 43 1 0
43 40 1 0
40 39 1 0
39 38 1 0
43 44 1 0
68 69 1 0
70 71 1 0
78 79 1 0
41 42 1 0
72 23 1 0
20 22 1 0
66 52 1 0
81 83 2 0
52 50 1 0
29 30 1 0
50 47 1 0
30 33 1 6
47 46 1 0
30 31 2 0
72 73 1 0
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23 20 1 0
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76 77 1 1
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74 19 1 0
62 63 1 0
56 57 1 0
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45 44 1 0
25 24 1 0
38 37 1 0
40 41 1 0
54137 1 6
59142 1 1
60143 1 0
61144 1 6
64148 1 1
65149 1 0
57139 1 0
57140 1 0
56138 1 6
58141 1 0
45129 1 1
50134 1 1
51135 1 0
52136 1 6
66150 1 1
67151 1 0
48131 1 0
48132 1 0
47130 1 6
49133 1 0
25116 1 1
28119 1 6
34120 1 1
35121 1 0
36122 1 6
27117 1 0
27118 1 0
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78166 1 0
78167 1 0
72156 1 0
72157 1 0
23115 1 1
73158 1 0
73159 1 0
19108 1 6
18106 1 0
18107 1 0
17105 1 0
15104 1 1
13100 1 0
13101 1 0
84172 1 6
21109 1 0
21110 1 0
21111 1 0
75160 1 0
75161 1 0
75162 1 0
82169 1 0
82170 1 0
82171 1 0
6 95 1 0
6 96 1 0
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5 93 1 0
5 94 1 0
4 91 1 0
4 92 1 0
1 86 1 0
1 87 1 0
3 88 1 0
3 89 1 0
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38123 1 6
43128 1 1
68152 1 6
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70154 1 1
71155 1 0
41125 1 0
41126 1 0
40124 1 6
42127 1 0
22112 1 0
22113 1 0
22114 1 0
77163 1 0
77164 1 0
77165 1 0
14102 1 0
14103 1 0
63145 1 0
63146 1 0
63147 1 0
M CHG 2 33 -1 85 1
M END
PDB for NP0033563 (okhotoside B1)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.804 -2.208 -3.100 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.697 -2.844 -2.323 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.170 -2.752 -2.624 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.357 -3.684 -1.109 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.871 -3.810 -0.742 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.677 -4.804 0.410 0.00 0.00 C+0 HETATM 7 C UNK 0 0.778 -4.925 0.935 0.00 0.00 C+0 HETATM 8 C UNK 0 1.724 -5.272 -0.215 0.00 0.00 C+0 HETATM 9 O UNK 0 0.806 -6.057 1.820 0.00 0.00 O+0 HETATM 10 C UNK 0 0.637 -5.673 3.110 0.00 0.00 C+0 HETATM 11 O UNK 0 0.376 -6.463 4.005 0.00 0.00 O+0 HETATM 12 C UNK 0 0.801 -4.169 3.263 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.562 -3.596 3.695 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.585 -3.059 5.121 0.00 0.00 C+0 HETATM 15 C UNK 0 0.527 -2.032 5.439 0.00 0.00 C+0 HETATM 16 C UNK 0 1.852 -2.397 4.773 0.00 0.00 C+0 HETATM 17 C UNK 0 2.857 -1.513 4.900 0.00 0.00 C+0 HETATM 18 C UNK 0 2.684 -0.235 5.651 0.00 0.00 C+0 HETATM 19 C UNK 0 1.354 0.481 5.342 0.00 0.00 C+0 HETATM 20 C UNK 0 1.157 1.767 6.239 0.00 0.00 C+0 HETATM 21 C UNK 0 1.452 1.519 7.739 0.00 0.00 C+0 HETATM 22 C UNK 0 2.159 2.862 5.781 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.281 2.331 6.093 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.500 2.786 4.751 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.896 4.161 4.673 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.084 4.377 5.436 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.449 5.754 5.466 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.735 6.311 4.074 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.876 7.718 4.217 0.00 0.00 O+0 HETATM 30 S UNK 0 -4.075 8.450 3.401 0.00 0.00 S+0 HETATM 31 O UNK 0 -3.895 9.856 3.729 0.00 0.00 O+0 HETATM 32 O UNK 0 -5.276 7.826 3.939 0.00 0.00 O+0 HETATM 33 O UNK 0 -3.761 8.091 2.018 0.00 0.00 O-1 HETATM 34 C UNK 0 -1.572 6.006 3.117 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.880 6.325 1.744 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.162 4.521 3.197 0.00 0.00 C+0 HETATM 37 O UNK 0 0.024 4.304 2.407 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.273 4.007 1.040 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.051 2.609 0.824 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.323 2.235 -0.538 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.239 0.707 -0.616 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.055 0.117 0.396 0.00 0.00 O+0 HETATM 43 C UNK 0 0.680 2.915 -1.489 0.00 0.00 C+0 HETATM 44 O UNK 0 0.381 2.516 -2.836 0.00 0.00 O+0 HETATM 45 C UNK 0 1.501 2.566 -3.717 0.00 0.00 C+0 HETATM 46 O UNK 0 1.069 2.814 -5.058 0.00 0.00 O+0 HETATM 47 C UNK 0 0.148 1.837 -5.580 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.280 2.395 -5.508 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.336 3.659 -6.174 0.00 0.00 O+0 HETATM 50 C UNK 0 0.250 0.451 -4.923 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.268 -0.532 -5.828 0.00 0.00 O+0 HETATM 52 C UNK 0 1.714 0.156 -4.571 0.00 0.00 C+0 HETATM 53 O UNK 0 1.784 -1.089 -3.841 0.00 0.00 O+0 HETATM 54 C UNK 0 2.453 -2.125 -4.566 0.00 0.00 C+0 HETATM 55 O UNK 0 1.589 -2.549 -5.620 0.00 0.00 O+0 HETATM 56 C UNK 0 2.179 -3.583 -6.412 0.00 0.00 C+0 HETATM 57 C UNK 0 1.263 -3.885 -7.607 0.00 0.00 C+0 HETATM 58 O UNK 0 1.878 -4.771 -8.538 0.00 0.00 O+0 HETATM 59 C UNK 0 2.391 -4.829 -5.544 0.00 0.00 C+0 HETATM 60 O UNK 0 2.963 -5.901 -6.308 0.00 0.00 O+0 HETATM 61 C UNK 0 3.309 -4.498 -4.358 0.00 0.00 C+0 HETATM 62 O UNK 0 3.360 -5.705 -3.564 0.00 0.00 O+0 HETATM 63 C UNK 0 4.450 -5.738 -2.649 0.00 0.00 C+0 HETATM 64 C UNK 0 2.762 -3.282 -3.589 0.00 0.00 C+0 HETATM 65 O UNK 0 3.731 -2.847 -2.623 0.00 0.00 O+0 HETATM 66 C UNK 0 2.324 1.257 -3.684 0.00 0.00 C+0 HETATM 67 O UNK 0 3.670 1.496 -4.147 0.00 0.00 O+0 HETATM 68 C UNK 0 0.548 4.439 -1.312 0.00 0.00 C+0 HETATM 69 O UNK 0 1.567 5.136 -2.048 0.00 0.00 O+0 HETATM 70 C UNK 0 0.671 4.846 0.159 0.00 0.00 C+0 HETATM 71 O UNK 0 0.430 6.263 0.231 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.377 1.312 6.409 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.962 -0.155 6.314 0.00 0.00 C+0 HETATM 74 C UNK 0 0.109 -0.503 5.247 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.526 -0.315 3.844 0.00 0.00 C+0 HETATM 76 C UNK 0 2.017 -3.807 4.174 0.00 0.00 C+0 HETATM 77 C UNK 0 2.287 -4.750 5.370 0.00 0.00 C+0 HETATM 78 C UNK 0 3.193 -3.993 3.177 0.00 0.00 C+0 HETATM 79 C UNK 0 2.701 -3.404 1.862 0.00 0.00 C+0 HETATM 80 O UNK 0 2.911 -1.980 1.923 0.00 0.00 O+0 HETATM 81 C UNK 0 2.887 -1.289 0.755 0.00 0.00 C+0 HETATM 82 C UNK 0 3.167 0.159 1.022 0.00 0.00 C+0 HETATM 83 O UNK 0 2.675 -1.766 -0.352 0.00 0.00 O+0 HETATM 84 C UNK 0 1.192 -3.728 1.813 0.00 0.00 C+0 HETATM 85 Na UNK 0 5.911 -5.230 -6.211 0.00 0.00 Na+1 HETATM 86 H UNK 0 -2.123 -1.621 -3.957 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.737 -2.235 -2.909 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.703 -2.308 -1.777 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.376 -2.137 -3.506 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.581 -3.749 -2.812 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.892 -3.269 -0.245 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.760 -4.691 -1.279 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.475 -2.826 -0.469 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.312 -4.162 -1.617 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.014 -5.797 0.080 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.353 -4.545 1.233 0.00 0.00 H+0 HETATM 97 H UNK 0 1.299 -6.064 -0.843 0.00 0.00 H+0 HETATM 98 H UNK 0 2.673 -5.677 0.154 0.00 0.00 H+0 HETATM 99 H UNK 0 1.927 -4.406 -0.847 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.876 -2.806 3.008 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.350 -4.356 3.617 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.579 -2.654 5.330 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.491 -3.909 5.808 0.00 0.00 H+0 HETATM 104 H UNK 0 0.713 -2.153 6.519 0.00 0.00 H+0 HETATM 105 H UNK 0 3.859 -1.720 4.543 0.00 0.00 H+0 HETATM 106 H UNK 0 2.784 -0.471 6.716 0.00 0.00 H+0 HETATM 107 H UNK 0 3.522 0.423 5.394 0.00 0.00 H+0 HETATM 108 H UNK 0 1.496 0.865 4.319 0.00 0.00 H+0 HETATM 109 H UNK 0 2.521 1.366 7.922 0.00 0.00 H+0 HETATM 110 H UNK 0 1.158 2.385 8.343 0.00 0.00 H+0 HETATM 111 H UNK 0 0.929 0.650 8.141 0.00 0.00 H+0 HETATM 112 H UNK 0 3.197 2.570 5.971 0.00 0.00 H+0 HETATM 113 H UNK 0 2.070 3.072 4.709 0.00 0.00 H+0 HETATM 114 H UNK 0 1.986 3.800 6.319 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.394 3.176 6.787 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.071 4.768 5.069 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.341 5.854 6.093 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.660 6.328 5.970 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.650 5.848 3.681 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.712 6.639 3.366 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.555 7.058 1.746 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.970 3.876 2.823 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.317 4.233 0.793 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.356 2.520 -0.780 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.572 0.334 -1.588 0.00 0.00 H+0 HETATM 126 H UNK 0 0.783 0.363 -0.447 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.944 0.686 1.185 0.00 0.00 H+0 HETATM 128 H UNK 0 1.700 2.608 -1.224 0.00 0.00 H+0 HETATM 129 H UNK 0 2.161 3.400 -3.469 0.00 0.00 H+0 HETATM 130 H UNK 0 0.403 1.752 -6.644 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.995 1.723 -5.993 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.602 2.558 -4.476 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.582 4.170 -5.820 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.365 0.388 -4.020 0.00 0.00 H+0 HETATM 135 H UNK 0 0.144 -1.388 -5.585 0.00 0.00 H+0 HETATM 136 H UNK 0 2.287 0.068 -5.505 0.00 0.00 H+0 HETATM 137 H UNK 0 3.393 -1.728 -4.972 0.00 0.00 H+0 HETATM 138 H UNK 0 3.143 -3.241 -6.812 0.00 0.00 H+0 HETATM 139 H UNK 0 0.316 -4.324 -7.275 0.00 0.00 H+0 HETATM 140 H UNK 0 1.014 -2.959 -8.135 0.00 0.00 H+0 HETATM 141 H UNK 0 2.291 -5.490 -8.012 0.00 0.00 H+0 HETATM 142 H UNK 0 1.427 -5.190 -5.163 0.00 0.00 H+0 HETATM 143 H UNK 0 3.211 -6.575 -5.641 0.00 0.00 H+0 HETATM 144 H UNK 0 4.323 -4.299 -4.729 0.00 0.00 H+0 HETATM 145 H UNK 0 4.516 -6.752 -2.243 0.00 0.00 H+0 HETATM 146 H UNK 0 5.394 -5.508 -3.151 0.00 0.00 H+0 HETATM 147 H UNK 0 4.283 -5.057 -1.813 0.00 0.00 H+0 HETATM 148 H UNK 0 1.859 -3.573 -3.039 0.00 0.00 H+0 HETATM 149 H UNK 0 3.246 -2.278 -1.981 0.00 0.00 H+0 HETATM 150 H UNK 0 2.422 0.901 -2.652 0.00 0.00 H+0 HETATM 151 H UNK 0 3.605 2.081 -4.927 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.406 4.782 -1.731 0.00 0.00 H+0 HETATM 153 H UNK 0 1.500 6.064 -1.737 0.00 0.00 H+0 HETATM 154 H UNK 0 1.707 4.704 0.491 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.379 6.405 0.777 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.739 1.484 7.431 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.241 1.477 5.753 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.877 -0.736 6.151 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.607 -0.480 7.298 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.489 -0.828 3.760 0.00 0.00 H+0 HETATM 161 H UNK 0 0.139 -0.689 3.057 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.727 0.732 3.610 0.00 0.00 H+0 HETATM 163 H UNK 0 1.429 -4.843 6.041 0.00 0.00 H+0 HETATM 164 H UNK 0 2.561 -5.761 5.046 0.00 0.00 H+0 HETATM 165 H UNK 0 3.130 -4.386 5.970 0.00 0.00 H+0 HETATM 166 H UNK 0 3.397 -5.061 3.026 0.00 0.00 H+0 HETATM 167 H UNK 0 4.129 -3.540 3.516 0.00 0.00 H+0 HETATM 168 H UNK 0 3.297 -3.793 1.034 0.00 0.00 H+0 HETATM 169 H UNK 0 4.123 0.263 1.542 0.00 0.00 H+0 HETATM 170 H UNK 0 2.359 0.589 1.619 0.00 0.00 H+0 HETATM 171 H UNK 0 3.233 0.697 0.073 0.00 0.00 H+0 HETATM 172 H UNK 0 0.660 -2.822 1.504 0.00 0.00 H+0 CONECT 1 2 86 87 CONECT 2 4 1 3 CONECT 3 2 88 89 90 CONECT 4 5 2 91 92 CONECT 5 6 4 93 94 CONECT 6 7 5 95 96 CONECT 7 84 9 6 8 CONECT 8 7 97 98 99 CONECT 9 7 10 CONECT 10 12 9 11 CONECT 11 10 CONECT 12 13 10 84 76 CONECT 13 12 14 100 101 CONECT 14 15 13 102 103 CONECT 15 74 16 14 104 CONECT 16 17 15 76 CONECT 17 18 16 105 CONECT 18 19 17 106 107 CONECT 19 18 20 74 108 CONECT 20 21 22 23 19 CONECT 21 20 109 110 111 CONECT 22 20 112 113 114 CONECT 23 24 72 20 115 CONECT 24 23 25 CONECT 25 36 26 24 116 CONECT 26 27 25 CONECT 27 28 26 117 118 CONECT 28 34 27 29 119 CONECT 29 28 30 CONECT 30 29 33 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 30 CONECT 34 36 28 35 120 CONECT 35 34 121 CONECT 36 25 34 37 122 CONECT 37 36 38 CONECT 38 70 39 37 123 CONECT 39 40 38 CONECT 40 43 39 41 124 CONECT 41 42 40 125 126 CONECT 42 41 127 CONECT 43 68 40 44 128 CONECT 44 43 45 CONECT 45 46 66 44 129 CONECT 46 45 47 CONECT 47 50 46 48 130 CONECT 48 49 47 131 132 CONECT 49 48 133 CONECT 50 51 52 47 134 CONECT 51 50 135 CONECT 52 53 66 50 136 CONECT 53 52 54 CONECT 54 64 55 53 137 CONECT 55 56 54 CONECT 56 59 55 57 138 CONECT 57 58 56 139 140 CONECT 58 57 141 CONECT 59 61 56 60 142 CONECT 60 59 143 CONECT 61 64 59 62 144 CONECT 62 61 63 CONECT 63 62 145 146 147 CONECT 64 54 61 65 148 CONECT 65 64 149 CONECT 66 67 45 52 150 CONECT 67 66 151 CONECT 68 70 43 69 152 CONECT 69 68 153 CONECT 70 38 68 71 154 CONECT 71 70 155 CONECT 72 23 73 156 157 CONECT 73 72 74 158 159 CONECT 74 15 75 73 19 CONECT 75 74 160 161 162 CONECT 76 16 12 78 77 CONECT 77 76 163 164 165 CONECT 78 76 79 166 167 CONECT 79 80 84 78 168 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 169 170 171 CONECT 83 81 CONECT 84 7 12 79 172 CONECT 86 1 CONECT 87 1 CONECT 88 3 CONECT 89 3 CONECT 90 3 CONECT 91 4 CONECT 92 4 CONECT 93 5 CONECT 94 5 CONECT 95 6 CONECT 96 6 CONECT 97 8 CONECT 98 8 CONECT 99 8 CONECT 100 13 CONECT 101 13 CONECT 102 14 CONECT 103 14 CONECT 104 15 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 19 CONECT 109 21 CONECT 110 21 CONECT 111 21 CONECT 112 22 CONECT 113 22 CONECT 114 22 CONECT 115 23 CONECT 116 25 CONECT 117 27 CONECT 118 27 CONECT 119 28 CONECT 120 34 CONECT 121 35 CONECT 122 36 CONECT 123 38 CONECT 124 40 CONECT 125 41 CONECT 126 41 CONECT 127 42 CONECT 128 43 CONECT 129 45 CONECT 130 47 CONECT 131 48 CONECT 132 48 CONECT 133 49 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 54 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 58 CONECT 142 59 CONECT 143 60 CONECT 144 61 CONECT 145 63 CONECT 146 63 CONECT 147 63 CONECT 148 64 CONECT 149 65 CONECT 150 66 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 72 CONECT 158 73 CONECT 159 73 CONECT 160 75 CONECT 161 75 CONECT 162 75 CONECT 163 77 CONECT 164 77 CONECT 165 77 CONECT 166 78 CONECT 167 78 CONECT 168 79 CONECT 169 82 CONECT 170 82 CONECT 171 82 CONECT 172 84 MASTER 0 0 0 0 0 0 0 0 172 0 358 0 END SMILES for NP0033563 (okhotoside B1)[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]7([H])C(=C([H])C([H])([H])[C@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])[C@](OC(=O)[C@@]56C([H])([H])C7([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H] INCHI for NP0033563 (okhotoside B1)InChI=1S/C56H88O27S.Na/c1-24(2)11-10-16-55(8)46-28(74-25(3)60)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(68)82-55)78-50-45(37(63)32(23-73-50)83-84(69,70)71)81-47-39(65)38(64)42(31(22-59)77-47)79-49-41(67)44(36(62)30(21-58)76-49)80-48-40(66)43(72-9)35(61)29(20-57)75-48;/h12,26,28-50,57-59,61-67H,1,10-11,13-23H2,2-9H3,(H,69,70,71);/q;+1/p-1/t26-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45+,46-,47-,48-,49-,50-,53+,54-,55-,56-;/m0./s1 3D Structure for NP0033563 (okhotoside B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H87NaO27S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1247.3300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1246.50531 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | sodium (3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18S)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | sodium (3R,4R,5R,6S)-6-{[(2S,4S,5S,6S,9R,12R,13R,16S,18S)-4-(acetyloxy)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-en-1-yl)-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-1(20)-en-16-yl]oxy}-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@]7([H])C(=C([H])C([H])([H])[C@]6([H])C5(C([H])([H])[H])C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]6([H])[C@](OC(=O)[C@@]56C([H])([H])C7([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[S]([O-])(=O)=O)[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H88O27S.Na/c1-24(2)11-10-16-55(8)46-28(74-25(3)60)19-54(7)27-12-13-33-52(4,5)34(15-17-53(33,6)26(27)14-18-56(46,54)51(68)82-55)78-50-45(37(63)32(23-73-50)83-84(69,70)71)81-47-39(65)38(64)42(31(22-59)77-47)79-49-41(67)44(36(62)30(21-58)76-49)80-48-40(66)43(72-9)35(61)29(20-57)75-48;/h12,26,28-50,57-59,61-67H,1,10-11,13-23H2,2-9H3,(H,69,70,71);/q;+1/p-1/t26-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45+,46-,47-,48-,49-,50-,53+,54-,55-,56-;/m0./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZEJFNJSKFLNDB-QCLYGJGDSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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