Showing NP-Card for brachyposide B (NP0038445)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:07:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038445 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | brachyposide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | brachyposide B is found in Acanthopanax brachypus HARMS. brachyposide B was first documented in 2009 (Hu, H.-B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038445 (brachyposide B)
Mrv1652306202123073D
220231 0 0 0 0 999 V2000
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45152 1 6 0 0 0
40147 1 1 0 0 0
49156 1 6 0 0 0
50157 1 0 0 0 0
42148 1 1 0 0 0
37145 1 0 0 0 0
38146 1 6 0 0 0
36144 1 6 0 0 0
30141 1 6 0 0 0
51158 1 6 0 0 0
32142 1 6 0 0 0
75187 1 0 0 0 0
75188 1 0 0 0 0
76189 1 0 0 0 0
76190 1 0 0 0 0
20129 1 0 0 0 0
21130 1 0 0 0 0
21131 1 0 0 0 0
69177 1 0 0 0 0
69178 1 0 0 0 0
70179 1 0 0 0 0
70180 1 0 0 0 0
25136 1 0 0 0 0
25137 1 0 0 0 0
24133 1 0 0 0 0
24134 1 0 0 0 0
24135 1 0 0 0 0
65170 1 0 0 0 0
65171 1 0 0 0 0
65172 1 0 0 0 0
66173 1 0 0 0 0
66174 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
74186 1 0 0 0 0
26138 1 6 0 0 0
28140 1 6 0 0 0
12116 1 0 0 0 0
12117 1 0 0 0 0
13118 1 0 0 0 0
13119 1 0 0 0 0
17126 1 0 0 0 0
17127 1 0 0 0 0
15120 1 0 0 0 0
15121 1 0 0 0 0
15122 1 0 0 0 0
72181 1 0 0 0 0
72182 1 0 0 0 0
72183 1 0 0 0 0
16123 1 0 0 0 0
16124 1 0 0 0 0
16125 1 0 0 0 0
27139 1 0 0 0 0
67175 1 0 0 0 0
35143 1 0 0 0 0
53159 1 6 0 0 0
58164 1 1 0 0 0
59165 1 0 0 0 0
60166 1 6 0 0 0
61167 1 0 0 0 0
62168 1 1 0 0 0
63169 1 0 0 0 0
56161 1 0 0 0 0
56162 1 0 0 0 0
55160 1 6 0 0 0
57163 1 0 0 0 0
43149 1 0 0 0 0
43150 1 0 0 0 0
44151 1 0 0 0 0
7115 1 6 0 0 0
81195 1 1 0 0 0
82196 1 0 0 0 0
83197 1 1 0 0 0
84198 1 0 0 0 0
6114 1 6 0 0 0
79192 1 0 0 0 0
79193 1 0 0 0 0
78191 1 6 0 0 0
80194 1 0 0 0 0
M END
3D MOL for NP0038445 (brachyposide B)
RDKit 3D
220231 0 0 0 0 0 0 0 0999 V2000
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17127 1 0
15120 1 0
15121 1 0
15122 1 0
72181 1 0
72182 1 0
72183 1 0
16123 1 0
16124 1 0
16125 1 0
27139 1 0
67175 1 0
35143 1 0
53159 1 6
58164 1 1
59165 1 0
60166 1 6
61167 1 0
62168 1 1
63169 1 0
56161 1 0
56162 1 0
55160 1 6
57163 1 0
43149 1 0
43150 1 0
44151 1 0
7115 1 6
81195 1 1
82196 1 0
83197 1 1
84198 1 0
6114 1 6
79192 1 0
79193 1 0
78191 1 6
80194 1 0
M END
3D SDF for NP0038445 (brachyposide B)
Mrv1652306202123073D
220231 0 0 0 0 999 V2000
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74184 1 0 0 0 0
74185 1 0 0 0 0
74186 1 0 0 0 0
26138 1 6 0 0 0
28140 1 6 0 0 0
12116 1 0 0 0 0
12117 1 0 0 0 0
13118 1 0 0 0 0
13119 1 0 0 0 0
17126 1 0 0 0 0
17127 1 0 0 0 0
15120 1 0 0 0 0
15121 1 0 0 0 0
15122 1 0 0 0 0
72181 1 0 0 0 0
72182 1 0 0 0 0
72183 1 0 0 0 0
16123 1 0 0 0 0
16124 1 0 0 0 0
16125 1 0 0 0 0
27139 1 0 0 0 0
67175 1 0 0 0 0
35143 1 0 0 0 0
53159 1 6 0 0 0
58164 1 1 0 0 0
59165 1 0 0 0 0
60166 1 6 0 0 0
61167 1 0 0 0 0
62168 1 1 0 0 0
63169 1 0 0 0 0
56161 1 0 0 0 0
56162 1 0 0 0 0
55160 1 6 0 0 0
57163 1 0 0 0 0
43149 1 0 0 0 0
43150 1 0 0 0 0
44151 1 0 0 0 0
7115 1 6 0 0 0
81195 1 1 0 0 0
82196 1 0 0 0 0
83197 1 1 0 0 0
84198 1 0 0 0 0
6114 1 6 0 0 0
79192 1 0 0 0 0
79193 1 0 0 0 0
78191 1 6 0 0 0
80194 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038445
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])O[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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H112O38/c1-25-47(101-56-46(89)48(29(77)21-95-56)102-62-53(90)70(94,23-75)24-96-62)41(84)44(87)57(97-25)105-51-40(83)37(80)32(20-73)100-60(51)108-63(93)69-14-12-64(2,3)16-27(69)26-8-9-34-65(4)17-28(76)54(66(5,22-74)33(65)10-11-68(34,7)67(26,6)13-15-69)107-61-52(106-59-43(86)39(82)36(79)31(19-72)99-59)49(45(88)50(104-61)55(91)92)103-58-42(85)38(81)35(78)30(18-71)98-58/h8,25,27-54,56-62,71-90,94H,9-24H2,1-7H3,(H,91,92)/t25-,27-,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-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69-,70-/m0/s1
> <INCHI_KEY>
SAXPKONKVKFNPS-UZMVACKJSA-N
> <FORMULA>
C70H112O38
> <MOLECULAR_WEIGHT>
1561.628
> <EXACT_MASS>
1560.683159166
> <JCHEM_ACCEPTOR_COUNT>
37
> <JCHEM_ATOM_COUNT>
220
> <JCHEM_AVERAGE_POLARIZABILITY>
158.7621005608632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2-hydroxy-4-(hydroxymethyl)-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-4,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.04
> <JCHEM_LOGP>
-6.162067265333331
> <ALOGPS_LOGS>
-2.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.513972827501242
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2684883429311467
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947695075602266
> <JCHEM_POLAR_SURFACE_AREA>
608.4200000000003
> <JCHEM_REFRACTIVITY>
350.28979999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2-hydroxy-4-(hydroxymethyl)-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-4,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038445 (brachyposide B)
RDKit 3D
220231 0 0 0 0 0 0 0 0999 V2000
-2.5973 -3.5824 5.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 -2.8873 5.9693 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8082 -1.5229 6.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8874 -0.7744 6.9593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4242 -0.6282 8.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 0.3840 8.3887 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8055 -0.1086 7.7864 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0640 0.6525 6.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8521 0.0428 5.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1231 -1.1530 5.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 1.0714 4.7225 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8430 1.4148 5.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9093 2.0697 4.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2217 1.2635 3.3131 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2067 2.0697 2.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8869 -0.0838 3.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9134 1.0544 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7660 0.4068 3.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5001 0.2820 2.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 -0.8410 1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 -1.1561 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 0.0052 0.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8662 -0.4022 -0.1775 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0803 -1.5342 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -0.9172 -1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1992 -1.0039 -2.6436 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6274 -2.1518 -2.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 0.2736 -2.7613 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7739 0.0776 -3.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 -0.1269 -5.0374 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0987 -1.5127 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2188 -2.0296 -6.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4889 -2.8663 -6.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -3.0359 -5.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -3.4784 -7.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 -0.9569 -7.6311 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1917 -0.3751 -7.5946 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1544 0.1665 -7.4117 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3169 -0.1226 -8.2128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 1.0290 -8.9412 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8717 1.2401 -10.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 2.4127 -10.8001 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1296 2.6098 -11.8591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 2.7254 -11.2230 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5994 2.2313 -11.4419 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9935 3.3974 -12.1630 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6353 1.9236 -10.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9048 1.6164 -10.9633 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1923 0.7635 -9.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1386 0.6132 -8.3904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5919 0.2820 -5.9387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9878 1.6378 -5.6842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 1.7553 -5.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6700 1.1327 -4.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0238 1.2680 -3.7373 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1541 0.5510 -2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4849 0.6403 -1.8807 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4344 2.7456 -3.6196 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8238 2.9075 -3.3011 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1911 3.4431 -4.9559 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4751 4.8486 -4.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 3.2532 -5.4239 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6296 3.8232 -6.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 0.8224 -1.3874 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3753 -0.0087 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 2.2724 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8698 2.3378 -2.4956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0192 0.9094 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3116 1.5393 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9683 1.9682 1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 0.8280 1.9659 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4061 -0.0697 3.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 1.4125 2.4430 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9642 2.5010 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3397 2.0845 3.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 2.3566 4.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8943 0.1368 8.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8005 -0.6132 9.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9118 -0.0757 10.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6473 1.2869 11.1667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 -0.4610 10.5668 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7260 -1.7226 10.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 0.6678 9.8985 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1603 1.9644 10.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5122 -1.4270 7.0899 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4975 -0.4592 7.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9618 -2.0934 5.7865 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4214 -1.0543 4.8956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 -2.9171 5.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2829 -4.2699 4.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 -4.6047 3.5537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2360 -6.0036 3.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -6.7994 3.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 -6.4400 2.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9259 -7.2214 1.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2134 -4.9436 1.8047 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4619 -4.4333 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5683 -4.5360 -0.1243 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6684 -5.9136 -0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8550 -6.0451 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 -4.6485 -1.8516 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5679 -4.5105 -2.1873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3476 -4.2970 -3.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5529 -2.9186 -3.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 -3.8363 -0.6034 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7063 -2.4314 -0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 -4.1595 3.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9482 -2.7433 2.8248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 -4.6404 5.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8220 -3.1014 4.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5062 -3.5116 5.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 -3.3895 6.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7785 0.2183 6.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1132 1.2973 7.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -1.1830 7.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2734 0.5079 5.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6341 2.0726 6.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5768 3.0799 4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8218 2.2019 5.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4402 1.5380 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7915 3.0467 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1492 2.2465 2.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1296 -0.6392 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8213 0.0693 4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -0.7290 4.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6020 2.0279 2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1177 0.4404 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1093 -0.6185 3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 -1.6238 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7022 -2.0422 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 -1.4535 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6996 0.6955 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4169 -2.2126 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7038 -1.1538 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7135 -2.1861 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -1.9063 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0721 -0.2445 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 -1.1765 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 -2.0921 -3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 1.0568 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 0.4899 -5.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3813 -2.7303 -6.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4298 -3.9615 -7.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 -1.3899 -8.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 -1.0274 -7.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 1.1167 -7.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7640 1.9017 -8.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 3.2821 -10.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 1.7484 -12.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 3.5132 -12.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.0140 -10.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5782 1.4013 -12.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9659 3.3610 -12.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8193 2.8180 -9.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7926 0.8350 -11.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2160 -0.1766 -10.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0224 0.7512 -8.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4347 -0.3941 -5.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 1.2422 -6.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6878 0.7627 -4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8915 -0.5051 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4704 0.9855 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4907 0.1158 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 3.2501 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0276 2.2313 -2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8883 3.0656 -5.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3103 4.8921 -4.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 3.8106 -4.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9813 4.7317 -6.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 0.3758 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 0.0160 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1348 -1.0619 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 2.7531 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 2.9026 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 1.6156 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 1.6248 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 2.4450 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 0.8730 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 2.4458 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4026 2.7569 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0904 0.5165 3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -0.5911 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 -0.8226 3.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 2.9706 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 2.1023 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2693 3.3378 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 1.4724 4.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 3.0330 3.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2433 3.1021 3.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4751 2.8295 5.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -1.6636 9.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9794 -0.6617 11.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8760 -0.1033 10.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4312 1.6068 11.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5201 -0.2628 11.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 -1.6306 9.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6012 0.6800 10.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 1.8643 10.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4803 -2.1807 7.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 -0.0604 6.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -2.7117 5.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 -1.5101 4.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 -2.4544 4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2940 -4.1098 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 -7.8488 3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -6.6526 4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 -6.7289 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -6.9818 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4278 -4.7609 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6870 -4.0801 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 -6.4528 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 -6.7628 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 -3.5957 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -4.4549 -2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6758 -4.8925 -3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1561 -2.8003 -4.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 -3.9499 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4956 -2.2838 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -4.3504 3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -2.6288 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
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78191 1 6
80194 1 0
M END
PDB for NP0038445 (brachyposide B)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 -2.597 -3.582 5.263 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.438 -2.887 5.969 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.808 -1.523 6.173 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.887 -0.774 6.959 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.424 -0.628 8.282 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.458 0.384 8.389 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.805 -0.109 7.786 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.064 0.653 6.595 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.852 0.043 5.670 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.123 -1.153 5.672 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.515 1.071 4.723 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.843 1.415 5.455 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.909 2.070 4.585 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.222 1.264 3.313 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.207 2.070 2.443 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.887 -0.084 3.651 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.913 1.054 2.526 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.766 0.407 3.339 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.500 0.282 2.470 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.341 -0.841 1.742 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.187 -1.156 0.840 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.188 0.005 0.634 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.866 -0.402 -0.178 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.080 -1.534 0.529 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.300 -0.917 -1.583 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.199 -1.004 -2.644 0.00 0.00 C+0 HETATM 27 O UNK 0 0.627 -2.152 -2.449 0.00 0.00 O+0 HETATM 28 C UNK 0 0.659 0.274 -2.761 0.00 0.00 C+0 HETATM 29 O UNK 0 1.774 0.078 -3.661 0.00 0.00 O+0 HETATM 30 C UNK 0 1.412 -0.127 -5.037 0.00 0.00 C+0 HETATM 31 O UNK 0 1.099 -1.513 -5.209 0.00 0.00 O+0 HETATM 32 C UNK 0 1.219 -2.030 -6.541 0.00 0.00 C+0 HETATM 33 C UNK 0 2.489 -2.866 -6.697 0.00 0.00 C+0 HETATM 34 O UNK 0 3.355 -3.036 -5.849 0.00 0.00 O+0 HETATM 35 O UNK 0 2.576 -3.478 -7.894 0.00 0.00 O+0 HETATM 36 C UNK 0 1.126 -0.957 -7.631 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.192 -0.375 -7.595 0.00 0.00 O+0 HETATM 38 C UNK 0 2.154 0.167 -7.412 0.00 0.00 C+0 HETATM 39 O UNK 0 3.317 -0.123 -8.213 0.00 0.00 O+0 HETATM 40 C UNK 0 3.765 1.029 -8.941 0.00 0.00 C+0 HETATM 41 O UNK 0 2.872 1.240 -10.039 0.00 0.00 O+0 HETATM 42 C UNK 0 3.220 2.413 -10.800 0.00 0.00 C+0 HETATM 43 C UNK 0 2.130 2.610 -11.859 0.00 0.00 C+0 HETATM 44 O UNK 0 0.855 2.725 -11.223 0.00 0.00 O+0 HETATM 45 C UNK 0 4.599 2.231 -11.442 0.00 0.00 C+0 HETATM 46 O UNK 0 4.994 3.397 -12.163 0.00 0.00 O+0 HETATM 47 C UNK 0 5.635 1.924 -10.356 0.00 0.00 C+0 HETATM 48 O UNK 0 6.905 1.616 -10.963 0.00 0.00 O+0 HETATM 49 C UNK 0 5.192 0.764 -9.461 0.00 0.00 C+0 HETATM 50 O UNK 0 6.139 0.613 -8.390 0.00 0.00 O+0 HETATM 51 C UNK 0 2.592 0.282 -5.939 0.00 0.00 C+0 HETATM 52 O UNK 0 2.988 1.638 -5.684 0.00 0.00 O+0 HETATM 53 C UNK 0 4.395 1.755 -5.423 0.00 0.00 C+0 HETATM 54 O UNK 0 4.670 1.133 -4.171 0.00 0.00 O+0 HETATM 55 C UNK 0 6.024 1.268 -3.737 0.00 0.00 C+0 HETATM 56 C UNK 0 6.154 0.551 -2.387 0.00 0.00 C+0 HETATM 57 O UNK 0 7.485 0.640 -1.881 0.00 0.00 O+0 HETATM 58 C UNK 0 6.434 2.746 -3.620 0.00 0.00 C+0 HETATM 59 O UNK 0 7.824 2.908 -3.301 0.00 0.00 O+0 HETATM 60 C UNK 0 6.191 3.443 -4.956 0.00 0.00 C+0 HETATM 61 O UNK 0 6.475 4.849 -4.847 0.00 0.00 O+0 HETATM 62 C UNK 0 4.753 3.253 -5.424 0.00 0.00 C+0 HETATM 63 O UNK 0 4.630 3.823 -6.744 0.00 0.00 O+0 HETATM 64 C UNK 0 1.192 0.822 -1.387 0.00 0.00 C+0 HETATM 65 C UNK 0 2.375 -0.009 -0.854 0.00 0.00 C+0 HETATM 66 C UNK 0 1.733 2.272 -1.647 0.00 0.00 C+0 HETATM 67 O UNK 0 2.870 2.338 -2.496 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.019 0.909 -0.374 0.00 0.00 C+0 HETATM 69 C UNK 0 0.312 1.539 1.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.968 1.968 1.722 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.994 0.828 1.966 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.406 -0.070 3.089 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.449 1.413 2.443 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.964 2.501 1.455 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.340 2.084 3.844 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.679 2.357 4.535 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.894 0.137 8.681 0.00 0.00 O+0 HETATM 78 C UNK 0 -4.801 -0.613 9.904 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.912 -0.076 10.817 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.647 1.287 11.167 0.00 0.00 O+0 HETATM 81 C UNK 0 -3.413 -0.461 10.567 0.00 0.00 C+0 HETATM 82 O UNK 0 -2.726 -1.723 10.473 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.604 0.668 9.899 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.160 1.964 10.130 0.00 0.00 O+0 HETATM 85 C UNK 0 0.512 -1.427 7.090 0.00 0.00 C+0 HETATM 86 O UNK 0 1.498 -0.459 7.492 0.00 0.00 O+0 HETATM 87 C UNK 0 0.962 -2.093 5.787 0.00 0.00 C+0 HETATM 88 O UNK 0 1.421 -1.054 4.896 0.00 0.00 O+0 HETATM 89 C UNK 0 -0.157 -2.917 5.120 0.00 0.00 C+0 HETATM 90 O UNK 0 0.283 -4.270 4.933 0.00 0.00 O+0 HETATM 91 C UNK 0 0.479 -4.605 3.554 0.00 0.00 C+0 HETATM 92 O UNK 0 0.236 -6.004 3.370 0.00 0.00 O+0 HETATM 93 C UNK 0 1.421 -6.799 3.354 0.00 0.00 C+0 HETATM 94 C UNK 0 2.317 -6.440 2.157 0.00 0.00 C+0 HETATM 95 O UNK 0 1.926 -7.221 1.020 0.00 0.00 O+0 HETATM 96 C UNK 0 2.213 -4.944 1.805 0.00 0.00 C+0 HETATM 97 O UNK 0 3.462 -4.433 1.296 0.00 0.00 O+0 HETATM 98 C UNK 0 3.568 -4.536 -0.124 0.00 0.00 C+0 HETATM 99 O UNK 0 3.668 -5.914 -0.541 0.00 0.00 O+0 HETATM 100 C UNK 0 4.855 -6.045 -1.348 0.00 0.00 C+0 HETATM 101 C UNK 0 5.187 -4.649 -1.852 0.00 0.00 C+0 HETATM 102 O UNK 0 6.568 -4.511 -2.187 0.00 0.00 O+0 HETATM 103 C UNK 0 4.348 -4.297 -3.092 0.00 0.00 C+0 HETATM 104 O UNK 0 4.553 -2.919 -3.418 0.00 0.00 O+0 HETATM 105 C UNK 0 4.849 -3.836 -0.603 0.00 0.00 C+0 HETATM 106 O UNK 0 4.706 -2.431 -0.805 0.00 0.00 O+0 HETATM 107 C UNK 0 1.882 -4.160 3.074 0.00 0.00 C+0 HETATM 108 O UNK 0 1.948 -2.743 2.825 0.00 0.00 O+0 HETATM 109 H UNK 0 -2.385 -4.640 5.084 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.822 -3.101 4.305 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.506 -3.512 5.870 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.294 -3.389 6.934 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.779 0.218 6.507 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.113 1.297 7.887 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.766 -1.183 7.575 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.273 0.508 5.901 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.634 2.073 6.310 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.577 3.080 4.313 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.822 2.202 5.180 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.440 1.538 1.514 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.791 3.047 2.171 0.00 0.00 H+0 HETATM 122 H UNK 0 -10.149 2.247 2.974 0.00 0.00 H+0 HETATM 123 H UNK 0 -9.130 -0.639 2.737 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.821 0.069 4.203 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.250 -0.729 4.262 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.602 2.028 2.143 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.118 0.440 1.638 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.109 -0.619 3.537 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.097 -1.624 1.796 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.702 -2.042 1.256 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.599 -1.454 -0.132 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.700 0.696 -0.052 0.00 0.00 H+0 HETATM 133 H UNK 0 0.417 -2.213 -0.164 0.00 0.00 H+0 HETATM 134 H UNK 0 0.704 -1.154 1.183 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.714 -2.186 1.132 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.764 -1.906 -1.481 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.072 -0.245 -1.979 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.710 -1.177 -3.598 0.00 0.00 H+0 HETATM 139 H UNK 0 1.296 -2.092 -3.162 0.00 0.00 H+0 HETATM 140 H UNK 0 0.016 1.057 -3.188 0.00 0.00 H+0 HETATM 141 H UNK 0 0.534 0.490 -5.266 0.00 0.00 H+0 HETATM 142 H UNK 0 0.381 -2.730 -6.644 0.00 0.00 H+0 HETATM 143 H UNK 0 3.430 -3.962 -7.875 0.00 0.00 H+0 HETATM 144 H UNK 0 1.252 -1.390 -8.630 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.817 -1.027 -7.960 0.00 0.00 H+0 HETATM 146 H UNK 0 1.705 1.117 -7.734 0.00 0.00 H+0 HETATM 147 H UNK 0 3.764 1.902 -8.280 0.00 0.00 H+0 HETATM 148 H UNK 0 3.203 3.282 -10.129 0.00 0.00 H+0 HETATM 149 H UNK 0 2.076 1.748 -12.533 0.00 0.00 H+0 HETATM 150 H UNK 0 2.299 3.513 -12.452 0.00 0.00 H+0 HETATM 151 H UNK 0 0.825 2.014 -10.555 0.00 0.00 H+0 HETATM 152 H UNK 0 4.578 1.401 -12.159 0.00 0.00 H+0 HETATM 153 H UNK 0 5.966 3.361 -12.258 0.00 0.00 H+0 HETATM 154 H UNK 0 5.819 2.818 -9.748 0.00 0.00 H+0 HETATM 155 H UNK 0 6.793 0.835 -11.535 0.00 0.00 H+0 HETATM 156 H UNK 0 5.216 -0.177 -10.026 0.00 0.00 H+0 HETATM 157 H UNK 0 7.022 0.751 -8.784 0.00 0.00 H+0 HETATM 158 H UNK 0 3.435 -0.394 -5.747 0.00 0.00 H+0 HETATM 159 H UNK 0 4.949 1.242 -6.215 0.00 0.00 H+0 HETATM 160 H UNK 0 6.688 0.763 -4.452 0.00 0.00 H+0 HETATM 161 H UNK 0 5.891 -0.505 -2.501 0.00 0.00 H+0 HETATM 162 H UNK 0 5.470 0.986 -1.650 0.00 0.00 H+0 HETATM 163 H UNK 0 7.491 0.116 -1.057 0.00 0.00 H+0 HETATM 164 H UNK 0 5.859 3.250 -2.834 0.00 0.00 H+0 HETATM 165 H UNK 0 8.028 2.231 -2.616 0.00 0.00 H+0 HETATM 166 H UNK 0 6.888 3.066 -5.715 0.00 0.00 H+0 HETATM 167 H UNK 0 7.310 4.892 -4.337 0.00 0.00 H+0 HETATM 168 H UNK 0 4.063 3.811 -4.779 0.00 0.00 H+0 HETATM 169 H UNK 0 4.981 4.732 -6.642 0.00 0.00 H+0 HETATM 170 H UNK 0 2.728 0.376 0.109 0.00 0.00 H+0 HETATM 171 H UNK 0 3.229 0.016 -1.538 0.00 0.00 H+0 HETATM 172 H UNK 0 2.135 -1.062 -0.723 0.00 0.00 H+0 HETATM 173 H UNK 0 2.051 2.753 -0.720 0.00 0.00 H+0 HETATM 174 H UNK 0 0.952 2.903 -2.087 0.00 0.00 H+0 HETATM 175 H UNK 0 2.806 1.616 -3.157 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.706 1.625 -0.857 0.00 0.00 H+0 HETATM 177 H UNK 0 0.912 2.445 0.886 0.00 0.00 H+0 HETATM 178 H UNK 0 0.906 0.873 1.629 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.696 2.446 2.671 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.403 2.757 1.103 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.090 0.517 3.957 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.505 -0.591 2.781 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.117 -0.823 3.437 0.00 0.00 H+0 HETATM 184 H UNK 0 -4.888 2.971 1.795 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.167 2.102 0.457 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.269 3.338 1.354 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.756 1.472 4.533 0.00 0.00 H+0 HETATM 188 H UNK 0 -2.795 3.033 3.758 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.243 3.102 3.965 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.475 2.829 5.505 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.017 -1.664 9.674 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.979 -0.662 11.739 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.876 -0.103 10.299 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.431 1.607 11.649 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.520 -0.263 11.639 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.998 -1.631 9.824 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.601 0.680 10.344 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.124 1.864 10.298 0.00 0.00 H+0 HETATM 199 H UNK 0 0.480 -2.181 7.886 0.00 0.00 H+0 HETATM 200 H UNK 0 1.813 -0.060 6.654 0.00 0.00 H+0 HETATM 201 H UNK 0 1.844 -2.712 5.990 0.00 0.00 H+0 HETATM 202 H UNK 0 1.677 -1.510 4.061 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.394 -2.454 4.156 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.294 -4.110 2.953 0.00 0.00 H+0 HETATM 205 H UNK 0 1.113 -7.849 3.304 0.00 0.00 H+0 HETATM 206 H UNK 0 1.953 -6.653 4.301 0.00 0.00 H+0 HETATM 207 H UNK 0 3.350 -6.729 2.384 0.00 0.00 H+0 HETATM 208 H UNK 0 2.546 -6.982 0.299 0.00 0.00 H+0 HETATM 209 H UNK 0 1.428 -4.761 1.059 0.00 0.00 H+0 HETATM 210 H UNK 0 2.687 -4.080 -0.592 0.00 0.00 H+0 HETATM 211 H UNK 0 5.656 -6.453 -0.720 0.00 0.00 H+0 HETATM 212 H UNK 0 4.668 -6.763 -2.153 0.00 0.00 H+0 HETATM 213 H UNK 0 6.667 -3.596 -2.520 0.00 0.00 H+0 HETATM 214 H UNK 0 3.276 -4.455 -2.937 0.00 0.00 H+0 HETATM 215 H UNK 0 4.676 -4.893 -3.951 0.00 0.00 H+0 HETATM 216 H UNK 0 4.156 -2.800 -4.314 0.00 0.00 H+0 HETATM 217 H UNK 0 5.642 -3.950 0.146 0.00 0.00 H+0 HETATM 218 H UNK 0 4.496 -2.284 -1.753 0.00 0.00 H+0 HETATM 219 H UNK 0 2.634 -4.350 3.849 0.00 0.00 H+0 HETATM 220 H UNK 0 2.730 -2.629 2.241 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 89 3 1 112 CONECT 3 2 4 CONECT 4 3 85 5 113 CONECT 5 4 6 CONECT 6 7 83 5 114 CONECT 7 6 77 8 115 CONECT 8 9 7 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 18 12 9 76 CONECT 12 11 13 116 117 CONECT 13 12 14 118 119 CONECT 14 13 17 15 16 CONECT 15 14 120 121 122 CONECT 16 14 123 124 125 CONECT 17 18 14 126 127 CONECT 18 11 17 19 128 CONECT 19 73 18 20 CONECT 20 19 21 129 CONECT 21 22 20 130 131 CONECT 22 71 21 23 132 CONECT 23 25 24 68 22 CONECT 24 23 133 134 135 CONECT 25 23 26 136 137 CONECT 26 25 28 27 138 CONECT 27 26 139 CONECT 28 29 26 64 140 CONECT 29 30 28 CONECT 30 51 31 29 141 CONECT 31 30 32 CONECT 32 31 36 33 142 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 143 CONECT 36 32 38 37 144 CONECT 37 36 145 CONECT 38 51 36 39 146 CONECT 39 40 38 CONECT 40 39 49 41 147 CONECT 41 40 42 CONECT 42 41 45 43 148 CONECT 43 42 44 149 150 CONECT 44 43 151 CONECT 45 47 42 46 152 CONECT 46 45 153 CONECT 47 45 49 48 154 CONECT 48 47 155 CONECT 49 50 47 40 156 CONECT 50 49 157 CONECT 51 38 30 52 158 CONECT 52 51 53 CONECT 53 62 54 52 159 CONECT 54 55 53 CONECT 55 58 54 56 160 CONECT 56 57 55 161 162 CONECT 57 56 163 CONECT 58 60 55 59 164 CONECT 59 58 165 CONECT 60 62 58 61 166 CONECT 61 60 167 CONECT 62 53 60 63 168 CONECT 63 62 169 CONECT 64 65 66 28 68 CONECT 65 64 170 171 172 CONECT 66 64 67 173 174 CONECT 67 66 175 CONECT 68 23 69 64 176 CONECT 69 68 70 177 178 CONECT 70 69 71 179 180 CONECT 71 72 22 73 70 CONECT 72 71 181 182 183 CONECT 73 74 19 75 71 CONECT 74 73 184 185 186 CONECT 75 73 76 187 188 CONECT 76 75 11 189 190 CONECT 77 78 7 CONECT 78 81 77 79 191 CONECT 79 80 78 192 193 CONECT 80 79 194 CONECT 81 83 78 82 195 CONECT 82 81 196 CONECT 83 6 81 84 197 CONECT 84 83 198 CONECT 85 87 4 86 199 CONECT 86 85 200 CONECT 87 85 89 88 201 CONECT 88 87 202 CONECT 89 87 2 90 203 CONECT 90 89 91 CONECT 91 107 92 90 204 CONECT 92 93 91 CONECT 93 94 92 205 206 CONECT 94 96 93 95 207 CONECT 95 94 208 CONECT 96 107 94 97 209 CONECT 97 98 96 CONECT 98 97 105 99 210 CONECT 99 98 100 CONECT 100 99 101 211 212 CONECT 101 102 103 105 100 CONECT 102 101 213 CONECT 103 101 104 214 215 CONECT 104 103 216 CONECT 105 106 101 98 217 CONECT 106 105 218 CONECT 107 91 96 108 219 CONECT 108 107 220 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 2 CONECT 113 4 CONECT 114 6 CONECT 115 7 CONECT 116 12 CONECT 117 12 CONECT 118 13 CONECT 119 13 CONECT 120 15 CONECT 121 15 CONECT 122 15 CONECT 123 16 CONECT 124 16 CONECT 125 16 CONECT 126 17 CONECT 127 17 CONECT 128 18 CONECT 129 20 CONECT 130 21 CONECT 131 21 CONECT 132 22 CONECT 133 24 CONECT 134 24 CONECT 135 24 CONECT 136 25 CONECT 137 25 CONECT 138 26 CONECT 139 27 CONECT 140 28 CONECT 141 30 CONECT 142 32 CONECT 143 35 CONECT 144 36 CONECT 145 37 CONECT 146 38 CONECT 147 40 CONECT 148 42 CONECT 149 43 CONECT 150 43 CONECT 151 44 CONECT 152 45 CONECT 153 46 CONECT 154 47 CONECT 155 48 CONECT 156 49 CONECT 157 50 CONECT 158 51 CONECT 159 53 CONECT 160 55 CONECT 161 56 CONECT 162 56 CONECT 163 57 CONECT 164 58 CONECT 165 59 CONECT 166 60 CONECT 167 61 CONECT 168 62 CONECT 169 63 CONECT 170 65 CONECT 171 65 CONECT 172 65 CONECT 173 66 CONECT 174 66 CONECT 175 67 CONECT 176 68 CONECT 177 69 CONECT 178 69 CONECT 179 70 CONECT 180 70 CONECT 181 72 CONECT 182 72 CONECT 183 72 CONECT 184 74 CONECT 185 74 CONECT 186 74 CONECT 187 75 CONECT 188 75 CONECT 189 76 CONECT 190 76 CONECT 191 78 CONECT 192 79 CONECT 193 79 CONECT 194 80 CONECT 195 81 CONECT 196 82 CONECT 197 83 CONECT 198 84 CONECT 199 85 CONECT 200 86 CONECT 201 87 CONECT 202 88 CONECT 203 89 CONECT 204 91 CONECT 205 93 CONECT 206 93 CONECT 207 94 CONECT 208 95 CONECT 209 96 CONECT 210 98 CONECT 211 100 CONECT 212 100 CONECT 213 102 CONECT 214 103 CONECT 215 103 CONECT 216 104 CONECT 217 105 CONECT 218 106 CONECT 219 107 CONECT 220 108 MASTER 0 0 0 0 0 0 0 0 220 0 462 0 END SMILES for NP0038445 (brachyposide B)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])O[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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0038445 (brachyposide B)InChI=1S/C70H112O38/c1-25-47(101-56-46(89)48(29(77)21-95-56)102-62-53(90)70(94,23-75)24-96-62)41(84)44(87)57(97-25)105-51-40(83)37(80)32(20-73)100-60(51)108-63(93)69-14-12-64(2,3)16-27(69)26-8-9-34-65(4)17-28(76)54(66(5,22-74)33(65)10-11-68(34,7)67(26,6)13-15-69)107-61-52(106-59-43(86)39(82)36(79)31(19-72)99-59)49(45(88)50(104-61)55(91)92)103-58-42(85)38(81)35(78)30(18-71)98-58/h8,25,27-54,56-62,71-90,94H,9-24H2,1-7H3,(H,91,92)/t25-,27-,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-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69-,70-/m0/s1 3D Structure for NP0038445 (brachyposide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H112O38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1561.6280 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1560.68316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2-hydroxy-4-(hydroxymethyl)-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-4,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(2S,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2-hydroxy-4-(hydroxymethyl)-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-4,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C(=O)O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@]2(C([H])([H])[H])C([H])([H])O[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])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H112O38/c1-25-47(101-56-46(89)48(29(77)21-95-56)102-62-53(90)70(94,23-75)24-96-62)41(84)44(87)57(97-25)105-51-40(83)37(80)32(20-73)100-60(51)108-63(93)69-14-12-64(2,3)16-27(69)26-8-9-34-65(4)17-28(76)54(66(5,22-74)33(65)10-11-68(34,7)67(26,6)13-15-69)107-61-52(106-59-43(86)39(82)36(79)31(19-72)99-59)49(45(88)50(104-61)55(91)92)103-58-42(85)38(81)35(78)30(18-71)98-58/h8,25,27-54,56-62,71-90,94H,9-24H2,1-7H3,(H,91,92)/t25-,27-,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-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69-,70-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SAXPKONKVKFNPS-UZMVACKJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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