Showing NP-Card for 3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+ (NP0042141)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:52:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+ is found in Gypsophila trichotoma Wender. 3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+ was first documented in 2013 (Voutquenne-Nazabadioko, L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)
Mrv1652306212101523D
225236 0 0 0 0 999 V2000
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107219 1 0 0 0 0
M END
3D MOL for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)
RDKit 3D
225236 0 0 0 0 0 0 0 0999 V2000
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5 4 1 0
104105 2 0
112113 1 0
104106 2 0
76 77 1 0
104107 1 0
84 83 1 0
110111 1 0
6 7 1 0
9 10 1 0
41 40 1 0
31 30 1 0
54 55 1 0
52 51 1 0
97 98 1 0
95 94 1 0
88205 1 0
84201 1 1
87204 1 6
89206 1 1
90207 1 0
91208 1 6
92209 1 0
86202 1 0
86203 1 0
111223 1 0
110222 1 1
80196 1 6
81197 1 0
81198 1 0
81199 1 0
78195 1 1
82200 1 6
93210 1 1
9122 1 1
5117 1 1
112224 1 1
113225 1 0
76194 1 6
7119 1 0
7120 1 0
7121 1 0
6118 1 1
45158 1 0
41154 1 1
44157 1 6
46159 1 6
47160 1 0
48161 1 1
49162 1 0
43155 1 0
43156 1 0
38152 1 0
31148 1 1
37151 1 6
39153 1 6
50163 1 1
33149 1 6
67179 1 6
68180 1 0
68181 1 0
69182 1 0
69183 1 0
24139 1 1
22136 1 0
23137 1 0
23138 1 0
27143 1 0
27144 1 0
28145 1 0
28146 1 0
29147 1 6
73187 1 0
73188 1 0
73189 1 0
74190 1 0
74191 1 0
75192 1 0
75193 1 0
64175 1 0
64176 1 0
64177 1 0
14123 1 0
14124 1 0
15125 1 0
15126 1 0
19133 1 0
19134 1 0
17127 1 0
17128 1 0
17129 1 0
71184 1 0
71185 1 0
71186 1 0
18130 1 0
18131 1 0
18132 1 0
26140 1 0
26141 1 0
26142 1 0
58170 1 0
52164 1 1
57169 1 1
59171 1 6
60172 1 0
61173 1 6
55166 1 0
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54165 1 1
56168 1 0
36150 1 0
62174 1 0
95211 1 6
100216 1 1
102218 1 6
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98213 1 0
98214 1 0
97212 1 1
99215 1 0
101217 1 0
1114 1 0
1115 1 0
1116 1 0
107219 1 0
M END
3D SDF for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)
Mrv1652306212101523D
225236 0 0 0 0 999 V2000
5.0232 -5.8734 7.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -4.5836 8.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 -4.4987 9.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0077 -3.5396 7.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 -2.2213 8.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7182 -1.4831 9.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7273 -2.1722 10.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 -1.4152 8.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 -0.6782 7.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7517 -0.8388 7.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 0.2040 6.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 1.0850 5.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0656 2.6228 -5.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2670 4.2596 -3.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0615 2.1244 -10.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9977 2.3172 -11.5434 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2250 0.0911 -10.6333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4424 -0.2647 -11.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1816 0.9428 -6.0537 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.3213 0.0169 -6.3987 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4856 0.2612 -5.5888 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 1.7353 -1.6784 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.5988 0.8488 -2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5877 1.7447 0.6929 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4824 1.2625 2.1555 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2410 1.8051 2.9365 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4428 3.3422 3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 1.1758 4.4562 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0030 1.5633 6.7988 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0183 -1.1968 6.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0636 -0.1752 5.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 -0.6342 3.9277 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0513 -1.3683 -1.0447 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1131 -2.4380 -0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9074 -2.6881 -3.3825 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4991 -2.4299 -3.5192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 -1.3499 -3.5030 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2701 -1.2508 -4.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7198 -1.2211 -2.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3974 0.0491 -2.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 0.2819 1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5821 1.1590 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 2.4728 0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6905 3.2287 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 4.4853 1.7912 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4958 5.3447 2.7015 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2477 4.6488 3.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6625 5.1707 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0024 4.8348 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 4.6953 -0.6453 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3494 5.1099 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 6.4776 -0.9523 S 0 0 2 0 0 6 0 0 0 0 0 0
0.9780 6.1182 -2.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 7.4474 -1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 6.9575 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 3.1599 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5520 2.7835 -1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 0.6131 3.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.4728 -1.4319 6.7020 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0009 -5.9183 8.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 -2.2865 8.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 8 1 0 0 0 0
2 1 1 0 0 0 0
8 9 1 0 0 0 0
2 3 2 0 0 0 0
104103 1 1 0 0 0
5 4 1 0 0 0 0
104105 2 0 0 0 0
112113 1 0 0 0 0
104106 2 0 0 0 0
76 77 1 0 0 0 0
104107 1 0 0 0 0
84 83 1 0 0 0 0
110111 1 0 0 0 0
6 7 1 0 0 0 0
9 10 1 0 0 0 0
41 40 1 0 0 0 0
31 30 1 0 0 0 0
54 55 1 0 0 0 0
52 51 1 0 0 0 0
97 98 1 0 0 0 0
95 94 1 0 0 0 0
88205 1 0 0 0 0
84201 1 1 0 0 0
87204 1 6 0 0 0
89206 1 1 0 0 0
90207 1 0 0 0 0
91208 1 6 0 0 0
92209 1 0 0 0 0
86202 1 0 0 0 0
86203 1 0 0 0 0
111223 1 0 0 0 0
110222 1 1 0 0 0
80196 1 6 0 0 0
81197 1 0 0 0 0
81198 1 0 0 0 0
81199 1 0 0 0 0
78195 1 1 0 0 0
82200 1 6 0 0 0
93210 1 1 0 0 0
9122 1 1 0 0 0
5117 1 1 0 0 0
112224 1 1 0 0 0
113225 1 0 0 0 0
76194 1 6 0 0 0
7119 1 0 0 0 0
7120 1 0 0 0 0
7121 1 0 0 0 0
6118 1 1 0 0 0
45158 1 0 0 0 0
41154 1 1 0 0 0
44157 1 6 0 0 0
46159 1 6 0 0 0
47160 1 0 0 0 0
48161 1 1 0 0 0
49162 1 0 0 0 0
43155 1 0 0 0 0
43156 1 0 0 0 0
38152 1 0 0 0 0
31148 1 1 0 0 0
37151 1 6 0 0 0
39153 1 6 0 0 0
50163 1 1 0 0 0
33149 1 6 0 0 0
67179 1 6 0 0 0
68180 1 0 0 0 0
68181 1 0 0 0 0
69182 1 0 0 0 0
69183 1 0 0 0 0
24139 1 1 0 0 0
22136 1 0 0 0 0
23137 1 0 0 0 0
23138 1 0 0 0 0
27143 1 0 0 0 0
27144 1 0 0 0 0
28145 1 0 0 0 0
28146 1 0 0 0 0
29147 1 6 0 0 0
73187 1 0 0 0 0
73188 1 0 0 0 0
73189 1 0 0 0 0
74190 1 0 0 0 0
74191 1 0 0 0 0
75192 1 0 0 0 0
75193 1 0 0 0 0
64175 1 0 0 0 0
64176 1 0 0 0 0
64177 1 0 0 0 0
14123 1 0 0 0 0
14124 1 0 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
19133 1 0 0 0 0
19134 1 0 0 0 0
17127 1 0 0 0 0
17128 1 0 0 0 0
17129 1 0 0 0 0
71184 1 0 0 0 0
71185 1 0 0 0 0
71186 1 0 0 0 0
18130 1 0 0 0 0
18131 1 0 0 0 0
18132 1 0 0 0 0
26140 1 0 0 0 0
26141 1 0 0 0 0
26142 1 0 0 0 0
58170 1 0 0 0 0
52164 1 1 0 0 0
57169 1 1 0 0 0
59171 1 6 0 0 0
60172 1 0 0 0 0
61173 1 6 0 0 0
55166 1 0 0 0 0
55167 1 0 0 0 0
54165 1 1 0 0 0
56168 1 0 0 0 0
36150 1 0 0 0 0
62174 1 0 0 0 0
95211 1 6 0 0 0
100216 1 1 0 0 0
102218 1 6 0 0 0
108220 1 6 0 0 0
109221 1 0 0 0 0
98213 1 0 0 0 0
98214 1 0 0 0 0
97212 1 1 0 0 0
99215 1 0 0 0 0
101217 1 0 0 0 0
1114 1 0 0 0 0
1115 1 0 0 0 0
1116 1 0 0 0 0
107219 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042141
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H112O40S/c1-26-50(101-28(3)76)46(87)56(109-62-49(90)54(51(27(2)99-62)105-59-43(84)38(79)31(77)23-97-59)107-63-48(89)52(112-113(94,95)96)41(82)34(22-74)103-63)64(100-26)111-66(93)72-18-16-67(4,5)20-30(72)29-10-11-36-68(6)14-13-37(69(7,25-75)35(68)12-15-71(36,9)70(29,8)17-19-72)104-65-57(110-61-45(86)42(83)40(81)33(21-73)102-61)53(47(88)55(108-65)58(91)92)106-60-44(85)39(80)32(78)24-98-60/h10,25-27,30-57,59-65,73-74,77-90H,11-24H2,1-9H3,(H,91,92)(H,94,95,96)/t26-,27-,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+,59-,60-,61-,62-,63-,64+,65+,68-,69-,70+,71+,72-/m0/s1
> <INCHI_KEY>
SJQAPVWZBUDKNO-VMXPTOSBSA-N
> <FORMULA>
C72H112O40S
> <MOLECULAR_WEIGHT>
1649.71
> <EXACT_MASS>
1648.64505958
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_ATOM_COUNT>
225
> <JCHEM_AVERAGE_POLARIZABILITY>
163.07709272356172
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2R,3S,4R,5S,6S)-5-(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-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}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.24
> <JCHEM_LOGP>
-4.935155246576361
> <ALOGPS_LOGS>
-2.53
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2818285375118394
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9838134729234609
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947061848387688
> <JCHEM_POLAR_SURFACE_AREA>
614.2400000000004
> <JCHEM_REFRACTIVITY>
365.3255999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.85e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2R,3S,4R,5S,6S)-5-(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)
RDKit 3D
225236 0 0 0 0 0 0 0 0999 V2000
5.0232 -5.8734 7.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6631 -4.5836 8.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 -4.4987 9.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0077 -3.5396 7.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 -2.2213 8.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7182 -1.4831 9.0630 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3546 -1.4152 8.6378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1532 -0.6782 7.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7517 -0.8388 7.1303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0904 0.2040 6.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 1.0850 5.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 0.1238 6.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6421 -0.3738 8.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 -1.8992 8.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 -2.4935 7.6612 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1536 -2.6572 8.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4424 -0.2647 -11.7896 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6601 -1.0993 -7.3929 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.3213 0.0169 -6.3987 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.4428 3.3422 3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2495 2.1015 5.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 1.5633 6.7988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -1.1968 6.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0636 -0.1752 5.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 -0.6342 3.9277 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6895 -3.4214 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7114 -1.1747 1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1131 -2.4380 -0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 -3.3670 -2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2701 -1.2508 -4.7957 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7198 -1.2211 -2.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3974 0.0491 -2.5201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1102 0.2819 1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5821 1.1590 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1543 2.4728 0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6905 3.2287 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 4.4853 1.7912 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4958 5.3447 2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2477 4.6488 3.9240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6625 5.1707 0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0024 4.8348 0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 4.6953 -0.6453 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3494 5.1099 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7714 6.4776 -0.9523 S 0 0 2 0 0 6 0 0 0 0 0 0
0.9780 6.1182 -2.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 7.4474 -1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 6.9575 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 3.1599 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5520 2.7835 -1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 0.6131 3.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3077 1.0982 3.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4728 -1.4319 6.7020 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2245 -2.1223 5.6913 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0299 -5.9590 6.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5923 -6.7098 8.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 -5.9183 8.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 -2.2865 8.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0965 -0.4613 9.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2373 -3.1506 10.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7466 -2.2961 10.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1611 -1.5777 11.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 0.3793 7.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -0.0119 8.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1968 -2.3547 8.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3391 -0.2490 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1890 0.2855 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 1.7359 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 2.7715 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 1.2184 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1483 2.7965 -5.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2799 2.5741 -8.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)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 5.023 -5.873 7.925 0.00 0.00 C+0 HETATM 2 C UNK 0 5.663 -4.584 8.338 0.00 0.00 C+0 HETATM 3 O UNK 0 6.619 -4.499 9.096 0.00 0.00 O+0 HETATM 4 O UNK 0 5.008 -3.540 7.766 0.00 0.00 O+0 HETATM 5 C UNK 0 5.555 -2.221 8.010 0.00 0.00 C+0 HETATM 6 C UNK 0 4.718 -1.483 9.063 0.00 0.00 C+0 HETATM 7 C UNK 0 4.727 -2.172 10.422 0.00 0.00 C+0 HETATM 8 O UNK 0 3.355 -1.415 8.638 0.00 0.00 O+0 HETATM 9 C UNK 0 3.153 -0.678 7.427 0.00 0.00 C+0 HETATM 10 O UNK 0 1.752 -0.839 7.130 0.00 0.00 O+0 HETATM 11 C UNK 0 1.090 0.204 6.573 0.00 0.00 C+0 HETATM 12 O UNK 0 1.637 1.085 5.921 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.431 0.124 6.877 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.642 -0.374 8.347 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.745 -1.899 8.471 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.923 -2.494 7.661 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.154 -2.657 8.576 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.527 -3.892 7.150 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.311 -1.582 6.468 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.100 -0.846 5.867 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.377 -0.175 4.518 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.791 -0.717 3.442 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.691 -0.076 2.110 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.973 1.452 2.062 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.026 1.955 0.542 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.872 3.498 0.517 0.00 0.00 C+0 HETATM 27 C UNK 0 0.166 1.378 -0.273 0.00 0.00 C+0 HETATM 28 C UNK 0 0.122 1.706 -1.762 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.174 1.241 -2.427 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.205 1.716 -3.780 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.420 0.963 -4.710 0.00 0.00 C+0 HETATM 32 O UNK 0 0.910 1.458 -4.814 0.00 0.00 O+0 HETATM 33 C UNK 0 1.066 2.623 -5.621 0.00 0.00 C+0 HETATM 34 C UNK 0 0.509 3.882 -4.955 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.488 4.506 -5.279 0.00 0.00 O+0 HETATM 36 O UNK 0 1.267 4.260 -3.901 0.00 0.00 O+0 HETATM 37 C UNK 0 0.538 2.442 -7.060 0.00 0.00 C+0 HETATM 38 O UNK 0 1.653 2.478 -7.972 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.218 1.112 -7.225 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.040 1.107 -8.409 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.351 0.874 -9.624 0.00 0.00 C+0 HETATM 42 O UNK 0 0.062 2.124 -10.207 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.061 2.960 -10.517 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.998 2.317 -11.543 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.168 3.120 -11.732 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.435 0.916 -11.092 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.432 1.028 -10.059 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.225 0.091 -10.633 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.442 -0.265 -11.790 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.182 0.943 -6.054 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.872 -0.317 -6.214 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.111 -0.363 -5.519 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.266 -1.628 -4.878 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.530 -2.729 -5.768 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.252 -3.199 -6.486 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.166 -3.243 -5.548 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.735 -2.463 -6.687 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.880 -3.503 -7.662 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.660 -1.099 -7.393 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.717 -1.201 -8.469 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.321 0.017 -6.399 0.00 0.00 C+0 HETATM 62 O UNK 0 -5.486 0.261 -5.589 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.459 1.735 -1.678 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.795 3.198 -2.020 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.599 0.849 -2.213 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.507 1.227 -2.952 0.00 0.00 O+0 HETATM 67 C UNK 0 -2.332 1.428 -0.140 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.588 1.745 0.693 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.482 1.262 2.155 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.241 1.805 2.937 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.443 3.342 3.098 0.00 0.00 C+0 HETATM 72 C UNK 0 -2.104 1.176 4.456 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.534 1.054 5.050 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.250 2.102 5.379 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.003 1.563 6.799 0.00 0.00 C+0 HETATM 76 C UNK 0 4.018 -1.197 6.254 0.00 0.00 C+0 HETATM 77 O UNK 0 4.064 -0.175 5.239 0.00 0.00 O+0 HETATM 78 C UNK 0 3.754 -0.634 3.928 0.00 0.00 C+0 HETATM 79 O UNK 0 4.772 -1.515 3.476 0.00 0.00 O+0 HETATM 80 C UNK 0 4.456 -2.120 2.213 0.00 0.00 C+0 HETATM 81 C UNK 0 3.689 -3.421 2.437 0.00 0.00 C+0 HETATM 82 C UNK 0 3.711 -1.175 1.241 0.00 0.00 C+0 HETATM 83 O UNK 0 4.107 -1.538 -0.092 0.00 0.00 O+0 HETATM 84 C UNK 0 3.051 -1.368 -1.045 0.00 0.00 C+0 HETATM 85 O UNK 0 2.113 -2.438 -0.944 0.00 0.00 O+0 HETATM 86 C UNK 0 2.165 -3.367 -2.028 0.00 0.00 C+0 HETATM 87 C UNK 0 1.907 -2.688 -3.382 0.00 0.00 C+0 HETATM 88 O UNK 0 0.499 -2.430 -3.519 0.00 0.00 O+0 HETATM 89 C UNK 0 2.654 -1.350 -3.503 0.00 0.00 C+0 HETATM 90 O UNK 0 3.270 -1.251 -4.796 0.00 0.00 O+0 HETATM 91 C UNK 0 3.720 -1.221 -2.424 0.00 0.00 C+0 HETATM 92 O UNK 0 4.397 0.049 -2.520 0.00 0.00 O+0 HETATM 93 C UNK 0 4.110 0.282 1.568 0.00 0.00 C+0 HETATM 94 O UNK 0 3.582 1.159 0.559 0.00 0.00 O+0 HETATM 95 C UNK 0 4.154 2.473 0.539 0.00 0.00 C+0 HETATM 96 O UNK 0 3.691 3.229 1.646 0.00 0.00 O+0 HETATM 97 C UNK 0 4.381 4.485 1.791 0.00 0.00 C+0 HETATM 98 C UNK 0 3.496 5.345 2.701 0.00 0.00 C+0 HETATM 99 O UNK 0 3.248 4.649 3.924 0.00 0.00 O+0 HETATM 100 C UNK 0 4.662 5.171 0.435 0.00 0.00 C+0 HETATM 101 O UNK 0 6.002 4.835 0.044 0.00 0.00 O+0 HETATM 102 C UNK 0 3.675 4.695 -0.645 0.00 0.00 C+0 HETATM 103 O UNK 0 2.349 5.110 -0.305 0.00 0.00 O+0 HETATM 104 S UNK 0 1.771 6.478 -0.952 0.00 0.00 S+0 HETATM 105 O UNK 0 0.978 6.118 -2.109 0.00 0.00 O+0 HETATM 106 O UNK 0 2.838 7.447 -1.016 0.00 0.00 O+0 HETATM 107 O UNK 0 0.730 6.957 0.174 0.00 0.00 O+0 HETATM 108 C UNK 0 3.696 3.160 -0.775 0.00 0.00 C+0 HETATM 109 O UNK 0 4.552 2.784 -1.866 0.00 0.00 O+0 HETATM 110 C UNK 0 3.659 0.613 3.014 0.00 0.00 C+0 HETATM 111 O UNK 0 2.308 1.098 3.071 0.00 0.00 O+0 HETATM 112 C UNK 0 5.473 -1.432 6.702 0.00 0.00 C+0 HETATM 113 O UNK 0 6.224 -2.122 5.691 0.00 0.00 O+0 HETATM 114 H UNK 0 5.030 -5.959 6.836 0.00 0.00 H+0 HETATM 115 H UNK 0 5.592 -6.710 8.341 0.00 0.00 H+0 HETATM 116 H UNK 0 4.001 -5.918 8.309 0.00 0.00 H+0 HETATM 117 H UNK 0 6.606 -2.287 8.315 0.00 0.00 H+0 HETATM 118 H UNK 0 5.096 -0.461 9.196 0.00 0.00 H+0 HETATM 119 H UNK 0 4.237 -3.151 10.381 0.00 0.00 H+0 HETATM 120 H UNK 0 5.747 -2.296 10.799 0.00 0.00 H+0 HETATM 121 H UNK 0 4.161 -1.578 11.147 0.00 0.00 H+0 HETATM 122 H UNK 0 3.363 0.379 7.635 0.00 0.00 H+0 HETATM 123 H UNK 0 0.168 -0.012 8.993 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.565 0.048 8.765 0.00 0.00 H+0 HETATM 125 H UNK 0 0.197 -2.355 8.147 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.841 -2.164 9.532 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.945 -3.344 9.404 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.008 -3.058 8.019 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.457 -1.698 9.010 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.354 -4.367 6.610 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.671 -3.844 6.468 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.252 -4.552 7.981 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.822 -2.170 5.694 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.044 -0.857 6.827 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.363 -1.641 5.676 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.268 -1.669 3.522 0.00 0.00 H+0 HETATM 137 H UNK 0 0.339 -0.249 1.778 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.337 -0.642 1.434 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.111 1.942 2.535 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.253 3.850 1.350 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.366 3.872 -0.374 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.826 4.023 0.545 0.00 0.00 H+0 HETATM 143 H UNK 0 0.189 0.286 -0.216 0.00 0.00 H+0 HETATM 144 H UNK 0 1.104 1.736 0.160 0.00 0.00 H+0 HETATM 145 H UNK 0 0.279 2.772 -1.949 0.00 0.00 H+0 HETATM 146 H UNK 0 0.976 1.218 -2.243 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.187 0.142 -2.432 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.336 -0.068 -4.354 0.00 0.00 H+0 HETATM 149 H UNK 0 2.148 2.797 -5.685 0.00 0.00 H+0 HETATM 150 H UNK 0 0.840 5.059 -3.505 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.102 3.279 -7.361 0.00 0.00 H+0 HETATM 152 H UNK 0 1.280 2.574 -8.872 0.00 0.00 H+0 HETATM 153 H UNK 0 0.467 0.255 -7.275 0.00 0.00 H+0 HETATM 154 H UNK 0 0.563 0.292 -9.452 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.597 3.235 -9.601 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.670 3.900 -10.923 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.476 2.230 -12.504 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.886 3.959 -12.141 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.930 0.417 -11.934 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.010 1.760 -10.368 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.571 -0.837 -10.166 0.00 0.00 H+0 HETATM 162 H UNK 0 0.260 0.404 -11.893 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.930 1.747 -6.098 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.072 0.345 -4.697 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.805 -3.558 -5.103 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.949 -2.538 -7.301 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.383 -4.202 -6.902 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.151 -2.329 -5.191 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.638 -2.470 -6.064 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.415 -3.171 -8.459 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.632 -0.904 -7.862 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.681 -0.324 -8.915 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.099 0.939 -6.947 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.214 0.734 -4.771 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.073 3.311 -3.075 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.954 3.872 -1.857 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.648 3.564 -1.441 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.545 -0.218 -1.926 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.267 0.331 -0.104 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.460 1.248 0.250 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.817 2.813 0.663 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.479 0.166 2.163 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.411 1.567 2.652 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.867 3.829 2.223 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.156 3.578 3.894 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.502 3.848 3.336 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.067 0.190 4.635 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.547 0.954 6.135 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.139 1.944 4.854 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.739 3.073 5.511 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.286 2.311 4.899 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.948 1.623 7.350 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.330 2.260 7.317 0.00 0.00 H+0 HETATM 194 H UNK 0 3.587 -2.122 5.851 0.00 0.00 H+0 HETATM 195 H UNK 0 2.785 -1.149 3.968 0.00 0.00 H+0 HETATM 196 H UNK 0 5.423 -2.396 1.773 0.00 0.00 H+0 HETATM 197 H UNK 0 3.531 -3.955 1.495 0.00 0.00 H+0 HETATM 198 H UNK 0 2.713 -3.236 2.898 0.00 0.00 H+0 HETATM 199 H UNK 0 4.241 -4.074 3.122 0.00 0.00 H+0 HETATM 200 H UNK 0 2.625 -1.293 1.355 0.00 0.00 H+0 HETATM 201 H UNK 0 2.505 -0.446 -0.829 0.00 0.00 H+0 HETATM 202 H UNK 0 1.401 -4.127 -1.836 0.00 0.00 H+0 HETATM 203 H UNK 0 3.141 -3.867 -2.015 0.00 0.00 H+0 HETATM 204 H UNK 0 2.187 -3.368 -4.196 0.00 0.00 H+0 HETATM 205 H UNK 0 0.117 -3.209 -3.978 0.00 0.00 H+0 HETATM 206 H UNK 0 1.957 -0.510 -3.438 0.00 0.00 H+0 HETATM 207 H UNK 0 3.739 -0.393 -4.793 0.00 0.00 H+0 HETATM 208 H UNK 0 4.496 -1.982 -2.574 0.00 0.00 H+0 HETATM 209 H UNK 0 5.113 -0.013 -1.854 0.00 0.00 H+0 HETATM 210 H UNK 0 5.206 0.334 1.509 0.00 0.00 H+0 HETATM 211 H UNK 0 5.247 2.370 0.563 0.00 0.00 H+0 HETATM 212 H UNK 0 5.318 4.266 2.318 0.00 0.00 H+0 HETATM 213 H UNK 0 3.977 6.298 2.939 0.00 0.00 H+0 HETATM 214 H UNK 0 2.521 5.545 2.248 0.00 0.00 H+0 HETATM 215 H UNK 0 2.980 3.745 3.657 0.00 0.00 H+0 HETATM 216 H UNK 0 4.638 6.258 0.557 0.00 0.00 H+0 HETATM 217 H UNK 0 6.161 5.198 -0.848 0.00 0.00 H+0 HETATM 218 H UNK 0 3.959 5.122 -1.617 0.00 0.00 H+0 HETATM 219 H UNK 0 -0.052 6.370 0.152 0.00 0.00 H+0 HETATM 220 H UNK 0 2.693 2.819 -1.048 0.00 0.00 H+0 HETATM 221 H UNK 0 4.278 1.883 -2.147 0.00 0.00 H+0 HETATM 222 H UNK 0 4.291 1.421 3.402 0.00 0.00 H+0 HETATM 223 H UNK 0 2.110 1.267 4.020 0.00 0.00 H+0 HETATM 224 H UNK 0 5.969 -0.462 6.833 0.00 0.00 H+0 HETATM 225 H UNK 0 5.920 -1.784 4.823 0.00 0.00 H+0 CONECT 1 2 114 115 116 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 2 5 CONECT 5 112 6 4 117 CONECT 6 5 8 7 118 CONECT 7 6 119 120 121 CONECT 8 6 9 CONECT 9 76 8 10 122 CONECT 10 11 9 CONECT 11 13 10 12 CONECT 12 11 CONECT 13 75 20 14 11 CONECT 14 13 15 123 124 CONECT 15 14 16 125 126 CONECT 16 15 19 17 18 CONECT 17 16 127 128 129 CONECT 18 16 130 131 132 CONECT 19 20 16 133 134 CONECT 20 21 13 19 135 CONECT 21 20 22 72 CONECT 22 21 23 136 CONECT 23 22 24 137 138 CONECT 24 70 25 23 139 CONECT 25 27 67 26 24 CONECT 26 25 140 141 142 CONECT 27 25 28 143 144 CONECT 28 27 29 145 146 CONECT 29 63 28 30 147 CONECT 30 29 31 CONECT 31 50 32 30 148 CONECT 32 33 31 CONECT 33 34 37 32 149 CONECT 34 33 36 35 CONECT 35 34 CONECT 36 34 150 CONECT 37 39 33 38 151 CONECT 38 37 152 CONECT 39 50 37 40 153 CONECT 40 39 41 CONECT 41 48 42 40 154 CONECT 42 43 41 CONECT 43 44 42 155 156 CONECT 44 46 43 45 157 CONECT 45 44 158 CONECT 46 48 44 47 159 CONECT 47 46 160 CONECT 48 41 46 49 161 CONECT 49 48 162 CONECT 50 31 39 51 163 CONECT 51 50 52 CONECT 52 61 53 51 164 CONECT 53 54 52 CONECT 54 57 53 55 165 CONECT 55 56 54 166 167 CONECT 56 55 168 CONECT 57 59 54 58 169 CONECT 58 57 170 CONECT 59 61 57 60 171 CONECT 60 59 172 CONECT 61 52 59 62 173 CONECT 62 61 174 CONECT 63 64 67 29 65 CONECT 64 63 175 176 177 CONECT 65 63 66 178 CONECT 66 65 CONECT 67 63 25 68 179 CONECT 68 69 67 180 181 CONECT 69 68 70 182 183 CONECT 70 69 24 71 72 CONECT 71 70 184 185 186 CONECT 72 74 73 21 70 CONECT 73 72 187 188 189 CONECT 74 72 75 190 191 CONECT 75 74 13 192 193 CONECT 76 9 112 77 194 CONECT 77 78 76 CONECT 78 79 110 77 195 CONECT 79 80 78 CONECT 80 82 79 81 196 CONECT 81 80 197 198 199 CONECT 82 93 80 83 200 CONECT 83 82 84 CONECT 84 91 85 83 201 CONECT 85 86 84 CONECT 86 87 85 202 203 CONECT 87 89 86 88 204 CONECT 88 87 205 CONECT 89 90 91 87 206 CONECT 90 89 207 CONECT 91 92 84 89 208 CONECT 92 91 209 CONECT 93 110 82 94 210 CONECT 94 93 95 CONECT 95 108 96 94 211 CONECT 96 97 95 CONECT 97 100 96 98 212 CONECT 98 99 97 213 214 CONECT 99 98 215 CONECT 100 102 97 101 216 CONECT 101 100 217 CONECT 102 108 100 103 218 CONECT 103 102 104 CONECT 104 103 105 106 107 CONECT 105 104 CONECT 106 104 CONECT 107 104 219 CONECT 108 95 102 109 220 CONECT 109 108 221 CONECT 110 93 78 111 222 CONECT 111 110 223 CONECT 112 76 5 113 224 CONECT 113 112 225 CONECT 114 1 CONECT 115 1 CONECT 116 1 CONECT 117 5 CONECT 118 6 CONECT 119 7 CONECT 120 7 CONECT 121 7 CONECT 122 9 CONECT 123 14 CONECT 124 14 CONECT 125 15 CONECT 126 15 CONECT 127 17 CONECT 128 17 CONECT 129 17 CONECT 130 18 CONECT 131 18 CONECT 132 18 CONECT 133 19 CONECT 134 19 CONECT 135 20 CONECT 136 22 CONECT 137 23 CONECT 138 23 CONECT 139 24 CONECT 140 26 CONECT 141 26 CONECT 142 26 CONECT 143 27 CONECT 144 27 CONECT 145 28 CONECT 146 28 CONECT 147 29 CONECT 148 31 CONECT 149 33 CONECT 150 36 CONECT 151 37 CONECT 152 38 CONECT 153 39 CONECT 154 41 CONECT 155 43 CONECT 156 43 CONECT 157 44 CONECT 158 45 CONECT 159 46 CONECT 160 47 CONECT 161 48 CONECT 162 49 CONECT 163 50 CONECT 164 52 CONECT 165 54 CONECT 166 55 CONECT 167 55 CONECT 168 56 CONECT 169 57 CONECT 170 58 CONECT 171 59 CONECT 172 60 CONECT 173 61 CONECT 174 62 CONECT 175 64 CONECT 176 64 CONECT 177 64 CONECT 178 65 CONECT 179 67 CONECT 180 68 CONECT 181 68 CONECT 182 69 CONECT 183 69 CONECT 184 71 CONECT 185 71 CONECT 186 71 CONECT 187 73 CONECT 188 73 CONECT 189 73 CONECT 190 74 CONECT 191 74 CONECT 192 75 CONECT 193 75 CONECT 194 76 CONECT 195 78 CONECT 196 80 CONECT 197 81 CONECT 198 81 CONECT 199 81 CONECT 200 82 CONECT 201 84 CONECT 202 86 CONECT 203 86 CONECT 204 87 CONECT 205 88 CONECT 206 89 CONECT 207 90 CONECT 208 91 CONECT 209 92 CONECT 210 93 CONECT 211 95 CONECT 212 97 CONECT 213 98 CONECT 214 98 CONECT 215 99 CONECT 216 100 CONECT 217 101 CONECT 218 102 CONECT 219 107 CONECT 220 108 CONECT 221 109 CONECT 222 110 CONECT 223 111 CONECT 224 112 CONECT 225 113 MASTER 0 0 0 0 0 0 0 0 225 0 472 0 END 3D PDB for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)SMILES for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)InChI=1S/C72H112O40S/c1-26-50(101-28(3)76)46(87)56(109-62-49(90)54(51(27(2)99-62)105-59-43(84)38(79)31(77)23-97-59)107-63-48(89)52(112-113(94,95)96)41(82)34(22-74)103-63)64(100-26)111-66(93)72-18-16-67(4,5)20-30(72)29-10-11-36-68(6)14-13-37(69(7,25-75)35(68)12-15-71(36,9)70(29,8)17-19-72)104-65-57(110-61-45(86)42(83)40(81)33(21-73)102-61)53(47(88)55(108-65)58(91)92)106-60-44(85)39(80)32(78)24-98-60/h10,25-27,30-57,59-65,73-74,77-90H,11-24H2,1-9H3,(H,91,92)(H,94,95,96)/t26-,27-,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+,59-,60-,61-,62-,63-,64+,65+,68-,69-,70+,71+,72-/m0/s1 Structure for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+)
3D Structure for NP0042141 (3-O-(alpha-L-arabinopyranosyl-(1-3)-[beta-D-galactopyranosyl-(1-2)]-beta-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H112O40S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1649.7100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1648.64506 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2R,3S,4R,5S,6S)-5-(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-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}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aS,14bR)-8a-({[(2R,3S,4R,5S,6S)-5-(acetyloxy)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]6([H])O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])=O)C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H112O40S/c1-26-50(101-28(3)76)46(87)56(109-62-49(90)54(51(27(2)99-62)105-59-43(84)38(79)31(77)23-97-59)107-63-48(89)52(112-113(94,95)96)41(82)34(22-74)103-63)64(100-26)111-66(93)72-18-16-67(4,5)20-30(72)29-10-11-36-68(6)14-13-37(69(7,25-75)35(68)12-15-71(36,9)70(29,8)17-19-72)104-65-57(110-61-45(86)42(83)40(81)33(21-73)102-61)53(47(88)55(108-65)58(91)92)106-60-44(85)39(80)32(78)24-98-60/h10,25-27,30-57,59-65,73-74,77-90H,11-24H2,1-9H3,(H,91,92)(H,94,95,96)/t26-,27-,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+,59-,60-,61-,62-,63-,64+,65+,68-,69-,70+,71+,72-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SJQAPVWZBUDKNO-VMXPTOSBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Experimental Properties |
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| Predicted Properties |
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| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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