Showing NP-Card for 3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+ (NP0038218)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 20:57:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:10:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+ is found in Sideroxylon foetidissimum subsp. gaumeri. 3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+ was first documented in 2009 (Sanchez-Medina, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)
Mrv1652306202122573D
218229 0 0 0 0 999 V2000
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88200 1 1 0 0 0
91203 1 1 0 0 0
93205 1 1 0 0 0
105217 1 6 0 0 0
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90201 1 0 0 0 0
90202 1 0 0 0 0
74188 1 0 0 0 0
86199 1 1 0 0 0
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1107 1 0 0 0 0
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1109 1 0 0 0 0
2110 1 6 0 0 0
73187 1 6 0 0 0
75189 1 1 0 0 0
45153 1 0 0 0 0
35143 1 1 0 0 0
40148 1 6 0 0 0
41149 1 0 0 0 0
42150 1 1 0 0 0
43151 1 0 0 0 0
44152 1 6 0 0 0
38145 1 0 0 0 0
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37144 1 1 0 0 0
39147 1 0 0 0 0
51159 1 0 0 0 0
30139 1 1 0 0 0
46154 1 1 0 0 0
47155 1 0 0 0 0
48156 1 6 0 0 0
49157 1 0 0 0 0
50158 1 6 0 0 0
33141 1 0 0 0 0
33142 1 0 0 0 0
32140 1 6 0 0 0
26136 1 1 0 0 0
28138 1 6 0 0 0
25134 1 0 0 0 0
25135 1 0 0 0 0
56166 1 1 0 0 0
57167 1 6 0 0 0
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13116 1 0 0 0 0
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17124 1 0 0 0 0
17125 1 0 0 0 0
53160 1 0 0 0 0
53161 1 0 0 0 0
53162 1 0 0 0 0
24131 1 0 0 0 0
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24133 1 0 0 0 0
61171 1 0 0 0 0
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61173 1 0 0 0 0
54163 1 0 0 0 0
54164 1 0 0 0 0
63174 1 0 0 0 0
63175 1 0 0 0 0
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15118 1 0 0 0 0
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27137 1 0 0 0 0
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68182 1 0 0 0 0
7113 1 1 0 0 0
69183 1 6 0 0 0
70184 1 0 0 0 0
71185 1 6 0 0 0
M END
3D MOL for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)
RDKit 3D
218229 0 0 0 0 0 0 0 0999 V2000
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57167 1 6
59169 1 0
59170 1 0
20127 1 0
21128 1 0
21129 1 0
64177 1 0
64178 1 0
65179 1 1
12114 1 0
12115 1 0
13116 1 0
13117 1 0
17124 1 0
17125 1 0
53160 1 0
53161 1 0
53162 1 0
24131 1 0
24132 1 0
24133 1 0
61171 1 0
61172 1 0
61173 1 0
54163 1 0
54164 1 0
63174 1 0
63175 1 0
63176 1 0
15118 1 0
15119 1 0
15120 1 0
16121 1 0
16122 1 0
16123 1 0
66180 1 0
27137 1 0
55165 1 0
58168 1 0
72186 1 0
6112 1 6
68181 1 0
68182 1 0
7113 1 1
69183 1 6
70184 1 0
71185 1 6
M END
3D SDF for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)
Mrv1652306202122573D
218229 0 0 0 0 999 V2000
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25135 1 0 0 0 0
56166 1 1 0 0 0
57167 1 6 0 0 0
59169 1 0 0 0 0
59170 1 0 0 0 0
20127 1 0 0 0 0
21128 1 0 0 0 0
21129 1 0 0 0 0
64177 1 0 0 0 0
64178 1 0 0 0 0
65179 1 1 0 0 0
12114 1 0 0 0 0
12115 1 0 0 0 0
13116 1 0 0 0 0
13117 1 0 0 0 0
17124 1 0 0 0 0
17125 1 0 0 0 0
53160 1 0 0 0 0
53161 1 0 0 0 0
53162 1 0 0 0 0
24131 1 0 0 0 0
24132 1 0 0 0 0
24133 1 0 0 0 0
61171 1 0 0 0 0
61172 1 0 0 0 0
61173 1 0 0 0 0
54163 1 0 0 0 0
54164 1 0 0 0 0
63174 1 0 0 0 0
63175 1 0 0 0 0
63176 1 0 0 0 0
15118 1 0 0 0 0
15119 1 0 0 0 0
15120 1 0 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
16123 1 0 0 0 0
66180 1 0 0 0 0
27137 1 0 0 0 0
55165 1 0 0 0 0
58168 1 0 0 0 0
72186 1 0 0 0 0
6112 1 6 0 0 0
68181 1 0 0 0 0
68182 1 0 0 0 0
7113 1 1 0 0 0
69183 1 6 0 0 0
70184 1 0 0 0 0
71185 1 6 0 0 0
M END
> <DATABASE_ID>
NP0038218
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([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([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H112O37/c1-24-36(78)40(82)44(86)57(97-24)102-49-31(76)19-93-56(46(49)88)101-48-25(2)98-59(47(89)50(48)103-61-53(90)68(92,22-72)23-96-61)104-51-37(79)30(75)18-94-60(51)106-62(91)69-12-11-63(3,4)13-27(69)26-9-10-34-64(5)14-29(74)54(65(6,21-71)52(64)28(73)15-67(34,8)66(26,7)16-35(69)77)105-58-45(87)42(84)39(81)33(100-58)20-95-55-43(85)41(83)38(80)32(17-70)99-55/h9,24-25,27-61,70-90,92H,10-23H2,1-8H3/t24-,25-,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-,55+,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1
> <INCHI_KEY>
AKOMXOYIMMPQRS-CLXWPKQESA-N
> <FORMULA>
C69H112O37
> <MOLECULAR_WEIGHT>
1533.618
> <EXACT_MASS>
1532.688244546
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
218
> <JCHEM_AVERAGE_POLARIZABILITY>
154.42780853880862
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
-0.80
> <JCHEM_LOGP>
-7.344672758666668
> <ALOGPS_LOGS>
-1.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.84224026028961
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.443329931365245
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6799746297342946
> <JCHEM_POLAR_SURFACE_AREA>
591.3500000000004
> <JCHEM_REFRACTIVITY>
346.0241999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.87e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)
RDKit 3D
218229 0 0 0 0 0 0 0 0999 V2000
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0.6195 5.2801 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 6.1501 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8990 3.2198 3.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 1.6227 4.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 -1.3083 3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3043 1.5278 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 4.2159 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5723 3.4523 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)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 -0.528 7.903 0.658 0.00 0.00 C+0 HETATM 2 C UNK 0 0.168 7.508 -0.640 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.838 7.468 -1.657 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.653 6.490 -2.667 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.340 6.933 -3.843 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.626 6.313 -4.027 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.695 6.713 -2.963 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.603 5.603 -2.836 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.145 4.554 -2.104 0.00 0.00 C+0 HETATM 10 O UNK 0 -3.184 4.626 -1.347 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.839 3.235 -2.503 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.292 3.490 -2.996 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.236 3.795 -1.832 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.384 2.593 -0.870 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.703 1.851 -1.166 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.445 3.103 0.582 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.213 1.595 -1.046 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.850 2.288 -1.253 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.699 1.275 -1.232 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.933 1.182 -0.127 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.702 0.337 0.026 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.352 -0.555 -1.192 0.00 0.00 C+0 HETATM 23 C UNK 0 0.091 -1.244 -1.119 0.00 0.00 C+0 HETATM 24 C UNK 0 1.222 -0.196 -1.014 0.00 0.00 C+0 HETATM 25 C UNK 0 0.121 -2.115 0.182 0.00 0.00 C+0 HETATM 26 C UNK 0 1.219 -3.176 0.271 0.00 0.00 C+0 HETATM 27 O UNK 0 2.481 -2.595 0.590 0.00 0.00 O+0 HETATM 28 C UNK 0 1.321 -4.047 -0.994 0.00 0.00 C+0 HETATM 29 O UNK 0 2.453 -4.926 -0.876 0.00 0.00 O+0 HETATM 30 C UNK 0 2.171 -6.147 -0.188 0.00 0.00 C+0 HETATM 31 O UNK 0 2.232 -5.915 1.211 0.00 0.00 O+0 HETATM 32 C UNK 0 1.969 -7.104 1.977 0.00 0.00 C+0 HETATM 33 C UNK 0 1.893 -6.708 3.455 0.00 0.00 C+0 HETATM 34 O UNK 0 0.785 -5.808 3.611 0.00 0.00 O+0 HETATM 35 C UNK 0 0.682 -5.300 4.941 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.053 -6.206 5.764 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.429 -6.411 5.377 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.556 -7.724 4.595 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.998 -8.800 5.352 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.053 -5.235 4.613 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.475 -5.227 4.768 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.465 -3.937 5.155 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.130 -2.824 4.528 0.00 0.00 O+0 HETATM 44 C UNK 0 0.038 -3.892 4.875 0.00 0.00 C+0 HETATM 45 O UNK 0 0.647 -2.992 5.824 0.00 0.00 O+0 HETATM 46 C UNK 0 3.069 -8.136 1.708 0.00 0.00 C+0 HETATM 47 O UNK 0 2.832 -9.344 2.429 0.00 0.00 O+0 HETATM 48 C UNK 0 3.111 -8.443 0.207 0.00 0.00 C+0 HETATM 49 O UNK 0 4.212 -9.327 -0.061 0.00 0.00 O+0 HETATM 50 C UNK 0 3.241 -7.166 -0.622 0.00 0.00 C+0 HETATM 51 O UNK 0 3.107 -7.519 -2.010 0.00 0.00 O+0 HETATM 52 C UNK 0 1.423 -3.238 -2.334 0.00 0.00 C+0 HETATM 53 C UNK 0 2.813 -2.599 -2.516 0.00 0.00 C+0 HETATM 54 C UNK 0 1.252 -4.260 -3.514 0.00 0.00 C+0 HETATM 55 O UNK 0 2.223 -5.307 -3.518 0.00 0.00 O+0 HETATM 56 C UNK 0 0.216 -2.209 -2.364 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.035 -1.481 -3.711 0.00 0.00 C+0 HETATM 58 O UNK 0 0.991 -0.563 -4.055 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.425 -0.825 -3.733 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.769 0.129 -2.550 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.984 1.450 -2.772 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.382 0.443 -2.485 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.211 -0.876 -2.382 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.910 1.178 -3.753 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.922 2.700 -3.639 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.256 3.266 -4.914 0.00 0.00 O+0 HETATM 67 O UNK 0 -4.486 7.845 -3.371 0.00 0.00 O+0 HETATM 68 C UNK 0 -3.736 8.831 -4.089 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.250 8.282 -5.438 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.150 8.655 -6.493 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.161 6.752 -5.395 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.322 6.294 -6.468 0.00 0.00 O+0 HETATM 73 C UNK 0 0.819 6.282 -3.063 0.00 0.00 C+0 HETATM 74 O UNK 0 0.889 5.304 -4.122 0.00 0.00 O+0 HETATM 75 C UNK 0 1.683 5.906 -1.840 0.00 0.00 C+0 HETATM 76 O UNK 0 2.039 4.506 -1.855 0.00 0.00 O+0 HETATM 77 C UNK 0 3.396 4.292 -2.287 0.00 0.00 C+0 HETATM 78 O UNK 0 3.682 4.991 -3.510 0.00 0.00 O+0 HETATM 79 C UNK 0 3.890 4.024 -4.553 0.00 0.00 C+0 HETATM 80 C UNK 0 3.306 2.708 -4.052 0.00 0.00 C+0 HETATM 81 O UNK 0 1.881 2.682 -4.281 0.00 0.00 O+0 HETATM 82 C UNK 0 3.921 1.502 -4.761 0.00 0.00 C+0 HETATM 83 O UNK 0 3.686 0.305 -4.021 0.00 0.00 O+0 HETATM 84 C UNK 0 3.591 2.791 -2.554 0.00 0.00 C+0 HETATM 85 O UNK 0 4.931 2.396 -2.248 0.00 0.00 O+0 HETATM 86 C UNK 0 0.948 6.189 -0.512 0.00 0.00 C+0 HETATM 87 O UNK 0 1.935 6.291 0.523 0.00 0.00 O+0 HETATM 88 C UNK 0 1.697 5.439 1.648 0.00 0.00 C+0 HETATM 89 O UNK 0 2.115 6.127 2.830 0.00 0.00 O+0 HETATM 90 C UNK 0 3.484 5.898 3.153 0.00 0.00 C+0 HETATM 91 C UNK 0 3.696 4.442 3.584 0.00 0.00 C+0 HETATM 92 O UNK 0 3.350 4.275 4.969 0.00 0.00 O+0 HETATM 93 C UNK 0 2.816 3.479 2.770 0.00 0.00 C+0 HETATM 94 O UNK 0 3.570 2.286 2.490 0.00 0.00 O+0 HETATM 95 C UNK 0 3.331 1.229 3.421 0.00 0.00 C+0 HETATM 96 O UNK 0 4.592 0.639 3.741 0.00 0.00 O+0 HETATM 97 C UNK 0 4.564 -0.765 4.032 0.00 0.00 C+0 HETATM 98 C UNK 0 5.763 -1.062 4.927 0.00 0.00 C+0 HETATM 99 C UNK 0 3.239 -1.200 4.675 0.00 0.00 C+0 HETATM 100 O UNK 0 3.272 -2.579 5.051 0.00 0.00 O+0 HETATM 101 C UNK 0 2.087 -0.954 3.687 0.00 0.00 C+0 HETATM 102 O UNK 0 0.852 -0.745 4.420 0.00 0.00 O+0 HETATM 103 C UNK 0 2.354 0.237 2.759 0.00 0.00 C+0 HETATM 104 O UNK 0 1.091 0.840 2.414 0.00 0.00 O+0 HETATM 105 C UNK 0 2.418 4.087 1.427 0.00 0.00 C+0 HETATM 106 O UNK 0 1.569 3.159 0.715 0.00 0.00 O+0 HETATM 107 H UNK 0 -1.105 8.824 0.517 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.242 7.130 0.966 0.00 0.00 H+0 HETATM 109 H UNK 0 0.186 8.067 1.469 0.00 0.00 H+0 HETATM 110 H UNK 0 0.863 8.317 -0.898 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.062 5.531 -2.329 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.450 5.234 -4.055 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.266 6.964 -1.989 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.343 4.319 -3.712 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.667 2.614 -3.541 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.215 4.092 -2.230 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.858 4.674 -1.294 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.570 2.502 -1.007 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.737 1.500 -2.203 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.819 0.978 -0.513 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.288 3.790 0.722 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.570 2.275 1.288 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.533 3.641 0.860 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.168 0.917 -0.183 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.430 0.963 -1.914 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.728 2.925 -0.365 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.164 1.797 0.742 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.839 -0.294 0.911 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.890 1.028 0.262 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.025 -1.416 -1.098 0.00 0.00 H+0 HETATM 131 H UNK 0 1.642 0.086 -1.976 0.00 0.00 H+0 HETATM 132 H UNK 0 2.066 -0.539 -0.416 0.00 0.00 H+0 HETATM 133 H UNK 0 0.905 0.729 -0.535 0.00 0.00 H+0 HETATM 134 H UNK 0 0.194 -1.460 1.058 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.836 -2.648 0.270 0.00 0.00 H+0 HETATM 136 H UNK 0 0.976 -3.813 1.128 0.00 0.00 H+0 HETATM 137 H UNK 0 3.124 -3.327 0.496 0.00 0.00 H+0 HETATM 138 H UNK 0 0.400 -4.644 -1.056 0.00 0.00 H+0 HETATM 139 H UNK 0 1.178 -6.515 -0.477 0.00 0.00 H+0 HETATM 140 H UNK 0 0.985 -7.497 1.684 0.00 0.00 H+0 HETATM 141 H UNK 0 1.737 -7.583 4.095 0.00 0.00 H+0 HETATM 142 H UNK 0 2.814 -6.192 3.749 0.00 0.00 H+0 HETATM 143 H UNK 0 1.681 -5.201 5.381 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.966 -6.553 6.324 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.015 -7.683 3.645 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.603 -7.962 4.385 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.183 -8.444 5.757 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.861 -5.307 3.536 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.753 -4.323 4.515 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.676 -3.844 6.228 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.771 -2.018 4.944 0.00 0.00 H+0 HETATM 152 H UNK 0 0.227 -3.460 3.884 0.00 0.00 H+0 HETATM 153 H UNK 0 0.483 -2.083 5.478 0.00 0.00 H+0 HETATM 154 H UNK 0 4.045 -7.750 2.027 0.00 0.00 H+0 HETATM 155 H UNK 0 3.459 -9.997 2.052 0.00 0.00 H+0 HETATM 156 H UNK 0 2.212 -9.000 -0.087 0.00 0.00 H+0 HETATM 157 H UNK 0 4.285 -9.351 -1.037 0.00 0.00 H+0 HETATM 158 H UNK 0 4.245 -6.741 -0.505 0.00 0.00 H+0 HETATM 159 H UNK 0 2.843 -6.697 -2.487 0.00 0.00 H+0 HETATM 160 H UNK 0 2.915 -2.166 -3.514 0.00 0.00 H+0 HETATM 161 H UNK 0 3.618 -3.336 -2.417 0.00 0.00 H+0 HETATM 162 H UNK 0 3.035 -1.821 -1.790 0.00 0.00 H+0 HETATM 163 H UNK 0 0.267 -4.737 -3.463 0.00 0.00 H+0 HETATM 164 H UNK 0 1.328 -3.768 -4.488 0.00 0.00 H+0 HETATM 165 H UNK 0 3.062 -4.901 -3.807 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.664 -2.871 -2.273 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.052 -2.214 -4.523 0.00 0.00 H+0 HETATM 168 H UNK 0 0.642 0.039 -4.739 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.543 -0.293 -4.685 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.136 -1.654 -3.758 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.246 2.231 -2.053 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.156 1.845 -3.779 0.00 0.00 H+0 HETATM 173 H UNK 0 0.093 1.322 -2.697 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.287 -0.684 -2.349 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.069 -1.524 -3.250 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.994 -1.454 -1.480 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.347 0.883 -4.645 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.937 0.859 -3.983 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.899 3.037 -3.465 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.061 2.826 -5.244 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.385 9.700 -4.234 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.892 9.144 -3.464 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.289 8.742 -5.696 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.801 8.224 -7.296 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.150 6.313 -5.579 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.424 5.324 -6.501 0.00 0.00 H+0 HETATM 187 H UNK 0 1.204 7.224 -3.474 0.00 0.00 H+0 HETATM 188 H UNK 0 0.356 5.690 -4.848 0.00 0.00 H+0 HETATM 189 H UNK 0 2.599 6.513 -1.852 0.00 0.00 H+0 HETATM 190 H UNK 0 4.075 4.657 -1.509 0.00 0.00 H+0 HETATM 191 H UNK 0 4.970 3.964 -4.723 0.00 0.00 H+0 HETATM 192 H UNK 0 3.404 4.388 -5.463 0.00 0.00 H+0 HETATM 193 H UNK 0 1.540 3.583 -4.062 0.00 0.00 H+0 HETATM 194 H UNK 0 5.006 1.604 -4.861 0.00 0.00 H+0 HETATM 195 H UNK 0 3.498 1.367 -5.762 0.00 0.00 H+0 HETATM 196 H UNK 0 2.714 0.156 -4.005 0.00 0.00 H+0 HETATM 197 H UNK 0 2.904 2.189 -1.950 0.00 0.00 H+0 HETATM 198 H UNK 0 4.954 1.423 -2.362 0.00 0.00 H+0 HETATM 199 H UNK 0 0.253 5.362 -0.315 0.00 0.00 H+0 HETATM 200 H UNK 0 0.620 5.280 1.770 0.00 0.00 H+0 HETATM 201 H UNK 0 4.106 6.150 2.286 0.00 0.00 H+0 HETATM 202 H UNK 0 3.748 6.583 3.965 0.00 0.00 H+0 HETATM 203 H UNK 0 4.757 4.184 3.500 0.00 0.00 H+0 HETATM 204 H UNK 0 3.939 4.847 5.492 0.00 0.00 H+0 HETATM 205 H UNK 0 1.899 3.220 3.317 0.00 0.00 H+0 HETATM 206 H UNK 0 2.909 1.623 4.353 0.00 0.00 H+0 HETATM 207 H UNK 0 4.715 -1.308 3.090 0.00 0.00 H+0 HETATM 208 H UNK 0 6.688 -0.711 4.455 0.00 0.00 H+0 HETATM 209 H UNK 0 5.677 -0.531 5.881 0.00 0.00 H+0 HETATM 210 H UNK 0 5.864 -2.132 5.128 0.00 0.00 H+0 HETATM 211 H UNK 0 3.068 -0.621 5.591 0.00 0.00 H+0 HETATM 212 H UNK 0 2.443 -2.752 5.548 0.00 0.00 H+0 HETATM 213 H UNK 0 1.905 -1.848 3.083 0.00 0.00 H+0 HETATM 214 H UNK 0 0.351 -0.130 3.833 0.00 0.00 H+0 HETATM 215 H UNK 0 2.810 -0.129 1.831 0.00 0.00 H+0 HETATM 216 H UNK 0 1.304 1.528 1.741 0.00 0.00 H+0 HETATM 217 H UNK 0 3.314 4.216 0.807 0.00 0.00 H+0 HETATM 218 H UNK 0 1.572 3.452 -0.220 0.00 0.00 H+0 CONECT 1 2 107 108 109 CONECT 2 3 86 1 110 CONECT 3 4 2 CONECT 4 73 3 5 111 CONECT 5 4 6 CONECT 6 71 7 5 112 CONECT 7 67 6 8 113 CONECT 8 9 7 CONECT 9 11 10 8 CONECT 10 9 CONECT 11 65 18 12 9 CONECT 12 11 13 114 115 CONECT 13 12 14 116 117 CONECT 14 13 17 15 16 CONECT 15 14 118 119 120 CONECT 16 14 121 122 123 CONECT 17 18 14 124 125 CONECT 18 19 11 17 126 CONECT 19 20 62 18 CONECT 20 19 21 127 CONECT 21 22 20 128 129 CONECT 22 23 60 21 130 CONECT 23 25 56 22 24 CONECT 24 23 131 132 133 CONECT 25 26 23 134 135 CONECT 26 25 28 27 136 CONECT 27 26 137 CONECT 28 52 29 26 138 CONECT 29 28 30 CONECT 30 50 31 29 139 CONECT 31 32 30 CONECT 32 46 31 33 140 CONECT 33 34 32 141 142 CONECT 34 33 35 CONECT 35 44 36 34 143 CONECT 36 37 35 CONECT 37 40 36 38 144 CONECT 38 39 37 145 146 CONECT 39 38 147 CONECT 40 42 37 41 148 CONECT 41 40 149 CONECT 42 44 40 43 150 CONECT 43 42 151 CONECT 44 35 42 45 152 CONECT 45 44 153 CONECT 46 48 32 47 154 CONECT 47 46 155 CONECT 48 50 46 49 156 CONECT 49 48 157 CONECT 50 30 48 51 158 CONECT 51 50 159 CONECT 52 28 56 53 54 CONECT 53 52 160 161 162 CONECT 54 52 55 163 164 CONECT 55 54 165 CONECT 56 52 23 57 166 CONECT 57 56 59 58 167 CONECT 58 57 168 CONECT 59 57 60 169 170 CONECT 60 59 22 62 61 CONECT 61 60 171 172 173 CONECT 62 60 19 64 63 CONECT 63 62 174 175 176 CONECT 64 62 65 177 178 CONECT 65 64 11 66 179 CONECT 66 65 180 CONECT 67 68 7 CONECT 68 69 67 181 182 CONECT 69 71 68 70 183 CONECT 70 69 184 CONECT 71 6 69 72 185 CONECT 72 71 186 CONECT 73 75 4 74 187 CONECT 74 73 188 CONECT 75 86 73 76 189 CONECT 76 77 75 CONECT 77 76 84 78 190 CONECT 78 77 79 CONECT 79 78 80 191 192 CONECT 80 84 79 81 82 CONECT 81 80 193 CONECT 82 83 80 194 195 CONECT 83 82 196 CONECT 84 80 77 85 197 CONECT 85 84 198 CONECT 86 75 2 87 199 CONECT 87 88 86 CONECT 88 89 87 105 200 CONECT 89 90 88 CONECT 90 91 89 201 202 CONECT 91 90 93 92 203 CONECT 92 91 204 CONECT 93 94 105 91 205 CONECT 94 93 95 CONECT 95 96 103 94 206 CONECT 96 97 95 CONECT 97 99 96 98 207 CONECT 98 97 208 209 210 CONECT 99 101 97 100 211 CONECT 100 99 212 CONECT 101 103 99 102 213 CONECT 102 101 214 CONECT 103 101 95 104 215 CONECT 104 103 216 CONECT 105 106 88 93 217 CONECT 106 105 218 CONECT 107 1 CONECT 108 1 CONECT 109 1 CONECT 110 2 CONECT 111 4 CONECT 112 6 CONECT 113 7 CONECT 114 12 CONECT 115 12 CONECT 116 13 CONECT 117 13 CONECT 118 15 CONECT 119 15 CONECT 120 15 CONECT 121 16 CONECT 122 16 CONECT 123 16 CONECT 124 17 CONECT 125 17 CONECT 126 18 CONECT 127 20 CONECT 128 21 CONECT 129 21 CONECT 130 22 CONECT 131 24 CONECT 132 24 CONECT 133 24 CONECT 134 25 CONECT 135 25 CONECT 136 26 CONECT 137 27 CONECT 138 28 CONECT 139 30 CONECT 140 32 CONECT 141 33 CONECT 142 33 CONECT 143 35 CONECT 144 37 CONECT 145 38 CONECT 146 38 CONECT 147 39 CONECT 148 40 CONECT 149 41 CONECT 150 42 CONECT 151 43 CONECT 152 44 CONECT 153 45 CONECT 154 46 CONECT 155 47 CONECT 156 48 CONECT 157 49 CONECT 158 50 CONECT 159 51 CONECT 160 53 CONECT 161 53 CONECT 162 53 CONECT 163 54 CONECT 164 54 CONECT 165 55 CONECT 166 56 CONECT 167 57 CONECT 168 58 CONECT 169 59 CONECT 170 59 CONECT 171 61 CONECT 172 61 CONECT 173 61 CONECT 174 63 CONECT 175 63 CONECT 176 63 CONECT 177 64 CONECT 178 64 CONECT 179 65 CONECT 180 66 CONECT 181 68 CONECT 182 68 CONECT 183 69 CONECT 184 70 CONECT 185 71 CONECT 186 72 CONECT 187 73 CONECT 188 74 CONECT 189 75 CONECT 190 77 CONECT 191 79 CONECT 192 79 CONECT 193 81 CONECT 194 82 CONECT 195 82 CONECT 196 83 CONECT 197 84 CONECT 198 85 CONECT 199 86 CONECT 200 88 CONECT 201 90 CONECT 202 90 CONECT 203 91 CONECT 204 92 CONECT 205 93 CONECT 206 95 CONECT 207 97 CONECT 208 98 CONECT 209 98 CONECT 210 98 CONECT 211 99 CONECT 212 100 CONECT 213 101 CONECT 214 102 CONECT 215 103 CONECT 216 104 CONECT 217 105 CONECT 218 106 MASTER 0 0 0 0 0 0 0 0 218 0 458 0 END 3D PDB for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)SMILES for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([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([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)InChI=1S/C69H112O37/c1-24-36(78)40(82)44(86)57(97-24)102-49-31(76)19-93-56(46(49)88)101-48-25(2)98-59(47(89)50(48)103-61-53(90)68(92,22-72)23-96-61)104-51-37(79)30(75)18-94-60(51)106-62(91)69-12-11-63(3,4)13-27(69)26-9-10-34-64(5)14-29(74)54(65(6,21-71)52(64)28(73)15-67(34,8)66(26,7)16-35(69)77)105-58-45(87)42(84)39(81)33(100-58)20-95-55-43(85)41(83)38(80)32(17-70)99-55/h9,24-25,27-61,70-90,92H,10-23H2,1-8H3/t24-,25-,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-,55+,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1 Structure for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+)
3D Structure for NP0038218 (3-O-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl)-28-O-(alpha-L-rha+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H112O37 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1533.6180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1532.68824 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5S,6S)-4-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8R,8aR,9R,10R,11S,12aR,12bR,14bS)-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([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([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H112O37/c1-24-36(78)40(82)44(86)57(97-24)102-49-31(76)19-93-56(46(49)88)101-48-25(2)98-59(47(89)50(48)103-61-53(90)68(92,22-72)23-96-61)104-51-37(79)30(75)18-94-60(51)106-62(91)69-12-11-63(3,4)13-27(69)26-9-10-34-64(5)14-29(74)54(65(6,21-71)52(64)28(73)15-67(34,8)66(26,7)16-35(69)77)105-58-45(87)42(84)39(81)33(100-58)20-95-55-43(85)41(83)38(80)32(17-70)99-55/h9,24-25,27-61,70-90,92H,10-23H2,1-8H3/t24-,25-,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-,55+,56-,57-,58-,59-,60-,61-,64+,65-,66+,67+,68-,69+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AKOMXOYIMMPQRS-CLXWPKQESA-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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