Showing NP-Card for (25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+ (NP0030166)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:35:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+ is found in Agave sisalana. (25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+ was first documented in 2006 (Zou, P., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)
Mrv1652306192123353D
201211 0 0 0 0 999 V2000
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66165 1 6 0 0 0
67166 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
59157 1 6 0 0 0
61160 1 0 0 0 0
87191 1 1 0 0 0
92196 1 6 0 0 0
93197 1 0 0 0 0
94198 1 1 0 0 0
95199 1 0 0 0 0
96200 1 6 0 0 0
97201 1 0 0 0 0
90193 1 0 0 0 0
90194 1 0 0 0 0
89192 1 1 0 0 0
91195 1 0 0 0 0
22124 1 0 0 0 0
71170 1 0 0 0 0
M END
3D MOL for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)
RDKit 3D
201211 0 0 0 0 0 0 0 0999 V2000
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27127 1 1
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18120 1 1
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11111 1 6
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89192 1 1
91195 1 0
22124 1 0
71170 1 0
M END
3D SDF for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)
Mrv1652306192123353D
201211 0 0 0 0 999 V2000
0.5896 -1.3445 -8.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 -0.6690 -7.1116 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6214 -2.2537 -3.7828 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3868 -3.2177 -1.1503 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7316 -4.3935 -0.4094 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3547 -4.0709 1.0560 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5396 -3.6115 1.9123 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3308 -3.8657 3.4036 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8574 -3.7849 3.8602 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8436 -4.0698 5.3823 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4363 -4.2624 5.9376 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4313 -3.1603 5.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1909 -1.9587 6.4133 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2897 -0.0730 6.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7059 0.3305 6.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2249 0.9186 6.0436 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1279 0.4160 6.5521 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2415 2.9347 4.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3049 -0.6187 4.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3671 -0.1754 4.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8002 -0.0329 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6852 -1.9879 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 -1.6651 0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0639 -1.5163 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 1.3676 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5439 1.3168 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1612 0.4907 7.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 1.2017 5.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 -1.0703 5.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1934 -0.7238 6.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2713 -5.3539 5.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0814 -4.5854 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0927 -6.5338 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0696 1.1046 -7.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1551 1.9749 -5.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2566 3.0361 -5.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 2.3979 -8.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1720 1.2564 -7.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9238 3.1578 -6.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9139 0.5839 -5.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8114 2.1912 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 2.4706 -3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5631 0.6516 -1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 -0.4523 -4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5250 0.1367 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
74 14 1 0 0 0 0
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12 11 1 0 0 0 0
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47 48 1 0 0 0 0
76 77 1 0 0 0 0
11 10 1 0 0 0 0
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2 1 1 0 0 0 0
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25 24 1 0 0 0 0
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59 60 1 0 0 0 0
57 56 1 0 0 0 0
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87 86 1 0 0 0 0
50150 1 0 0 0 0
46146 1 0 0 0 0
45145 1 1 0 0 0
41140 1 1 0 0 0
44142 1 0 0 0 0
44143 1 0 0 0 0
44144 1 0 0 0 0
43141 1 6 0 0 0
49149 1 6 0 0 0
47147 1 6 0 0 0
48148 1 0 0 0 0
34134 1 1 0 0 0
39139 1 6 0 0 0
51151 1 1 0 0 0
52152 1 0 0 0 0
53153 1 6 0 0 0
54154 1 0 0 0 0
37136 1 0 0 0 0
37137 1 0 0 0 0
36135 1 1 0 0 0
38138 1 0 0 0 0
25126 1 1 0 0 0
30131 1 6 0 0 0
31132 1 0 0 0 0
32133 1 6 0 0 0
55155 1 6 0 0 0
28128 1 0 0 0 0
28129 1 0 0 0 0
27127 1 1 0 0 0
29130 1 0 0 0 0
18120 1 1 0 0 0
23125 1 1 0 0 0
68167 1 1 0 0 0
69168 1 0 0 0 0
70169 1 6 0 0 0
20121 1 1 0 0 0
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21123 1 0 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
16119 1 1 0 0 0
15117 1 0 0 0 0
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73173 1 0 0 0 0
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14116 1 1 0 0 0
13114 1 0 0 0 0
13115 1 0 0 0 0
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10110 1 1 0 0 0
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22124 1 0 0 0 0
71170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030166
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%10([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H104O34/c1-21(20-85-55-46(79)42(75)38(71)30(15-64)88-55)8-11-63(84)22(2)36-29(97-63)13-28-26-7-6-24-12-25(9-10-61(24,4)27(26)14-35(69)62(28,36)5)87-57-49(82)44(77)52(34(19-68)91-57)94-60-54(96-58-48(81)43(76)39(72)31(16-65)89-58)53(40(73)32(17-66)90-60)95-59-50(83)45(78)51(33(18-67)92-59)93-56-47(80)41(74)37(70)23(3)86-56/h21-34,36-60,64-68,70-84H,6-20H2,1-5H3/t21-,22-,23-,24-,25+,26-,27+,28+,29-,30+,31+,32+,33+,34+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59-,60-,61+,62+,63-/m0/s1
> <INCHI_KEY>
MMRMWNYXYBNQOI-GLWNZUERSA-N
> <FORMULA>
C63H104O34
> <MOLECULAR_WEIGHT>
1405.491
> <EXACT_MASS>
1404.640900429
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
201
> <JCHEM_AVERAGE_POLARIZABILITY>
142.13728097824594
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,4S,6S,7S,8R,9S,12R,13R,16R,18S)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one
> <ALOGPS_LOGP>
-1.19
> <JCHEM_LOGP>
-6.074205905666664
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.833467236343143
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.423757482905012
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854852972736474
> <JCHEM_POLAR_SURFACE_AREA>
541.6600000000002
> <JCHEM_REFRACTIVITY>
316.5553
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.38e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,6S,7S,8R,9S,12R,13R,16R,18S)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)
RDKit 3D
201211 0 0 0 0 0 0 0 0999 V2000
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71170 1 0
M END
PDB for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.590 -1.345 -8.266 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.162 -0.669 -7.112 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.539 -1.742 -6.066 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.283 -1.189 -4.844 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.621 -2.254 -3.783 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.416 -3.268 -4.386 0.00 0.00 O+0 HETATM 7 O UNK 0 -2.441 -1.646 -2.777 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.224 -2.312 -1.537 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.387 -3.218 -1.150 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.732 -4.394 -0.409 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.355 -4.071 1.056 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.540 -3.611 1.912 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.331 -3.866 3.404 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.857 -3.785 3.860 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.844 -4.070 5.382 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.436 -4.262 5.938 0.00 0.00 C+0 HETATM 17 O UNK 0 0.431 -3.160 5.670 0.00 0.00 O+0 HETATM 18 C UNK 0 0.191 -1.959 6.413 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.024 -1.366 5.974 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.290 -0.073 6.537 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.706 0.331 6.117 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.659 -0.437 6.860 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.225 0.919 6.044 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.175 0.919 4.608 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.435 2.194 4.015 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.791 2.546 4.252 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.119 3.805 3.667 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.529 4.208 4.130 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.849 5.551 3.784 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.042 3.715 2.133 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.356 5.008 1.603 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.639 3.260 1.690 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.624 2.804 0.318 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.647 3.828 -0.683 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.003 4.196 -0.918 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.125 5.192 -1.946 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.600 5.615 -1.998 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.958 6.204 -0.748 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.656 4.632 -3.297 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.719 5.682 -4.280 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.333 5.281 -5.509 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.567 4.270 -6.148 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.232 3.707 -7.296 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.002 2.460 -6.870 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.141 4.713 -8.031 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.263 4.357 -9.409 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.561 6.122 -7.898 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.396 7.045 -8.614 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.426 6.525 -6.421 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.557 7.333 -6.039 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.200 4.146 -3.163 0.00 0.00 C+0 HETATM 52 O UNK 0 0.212 3.428 -4.338 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.028 3.221 -1.956 0.00 0.00 C+0 HETATM 54 O UNK 0 1.369 2.976 -1.732 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.151 2.048 2.510 0.00 0.00 C+0 HETATM 56 O UNK 0 1.273 1.944 2.318 0.00 0.00 O+0 HETATM 57 C UNK 0 1.757 0.611 2.120 0.00 0.00 C+0 HETATM 58 O UNK 0 2.887 0.443 2.981 0.00 0.00 O+0 HETATM 59 C UNK 0 3.555 -0.815 2.769 0.00 0.00 C+0 HETATM 60 C UNK 0 4.654 -0.979 3.830 0.00 0.00 C+0 HETATM 61 O UNK 0 5.825 -0.241 3.484 0.00 0.00 O+0 HETATM 62 C UNK 0 4.112 -0.867 1.341 0.00 0.00 C+0 HETATM 63 O UNK 0 4.824 -2.079 1.075 0.00 0.00 O+0 HETATM 64 C UNK 0 2.956 -0.764 0.346 0.00 0.00 C+0 HETATM 65 O UNK 0 3.506 -0.708 -0.994 0.00 0.00 O+0 HETATM 66 C UNK 0 2.116 0.480 0.624 0.00 0.00 C+0 HETATM 67 O UNK 0 0.914 0.409 -0.161 0.00 0.00 O+0 HETATM 68 C UNK 0 1.128 0.416 6.552 0.00 0.00 C+0 HETATM 69 O UNK 0 2.201 1.244 6.069 0.00 0.00 O+0 HETATM 70 C UNK 0 1.398 -1.033 6.135 0.00 0.00 C+0 HETATM 71 O UNK 0 2.582 -1.486 6.821 0.00 0.00 O+0 HETATM 72 C UNK 0 0.194 -5.505 5.283 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.446 -5.915 3.940 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.886 -4.728 3.040 0.00 0.00 C+0 HETATM 75 C UNK 0 0.389 -3.947 2.611 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.633 -5.256 1.752 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.788 -6.093 0.778 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.356 -5.306 -0.434 0.00 0.00 C+0 HETATM 79 O UNK 0 0.829 -5.254 -0.767 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.460 -4.653 -1.268 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.777 -5.617 -2.416 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.002 -3.217 -1.657 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.442 -2.924 -3.049 0.00 0.00 C+0 HETATM 84 C UNK 0 0.783 -2.021 -2.875 0.00 0.00 C+0 HETATM 85 C UNK 0 0.679 0.493 -6.554 0.00 0.00 C+0 HETATM 86 O UNK 0 1.748 -0.009 -5.761 0.00 0.00 O+0 HETATM 87 C UNK 0 2.677 1.016 -5.386 0.00 0.00 C+0 HETATM 88 O UNK 0 3.662 1.113 -6.415 0.00 0.00 O+0 HETATM 89 C UNK 0 4.697 2.049 -6.103 0.00 0.00 C+0 HETATM 90 C UNK 0 5.627 2.188 -7.315 0.00 0.00 C+0 HETATM 91 O UNK 0 6.569 3.244 -7.146 0.00 0.00 O+0 HETATM 92 C UNK 0 5.466 1.568 -4.865 0.00 0.00 C+0 HETATM 93 O UNK 0 6.540 2.459 -4.534 0.00 0.00 O+0 HETATM 94 C UNK 0 4.506 1.469 -3.682 0.00 0.00 C+0 HETATM 95 O UNK 0 5.231 0.921 -2.565 0.00 0.00 O+0 HETATM 96 C UNK 0 3.288 0.611 -4.025 0.00 0.00 C+0 HETATM 97 O UNK 0 2.317 0.797 -2.976 0.00 0.00 O+0 HETATM 98 H UNK 0 0.820 -0.622 -9.056 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.017 -2.140 -8.712 0.00 0.00 H+0 HETATM 100 H UNK 0 1.533 -1.786 -7.926 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.085 -0.244 -7.526 0.00 0.00 H+0 HETATM 102 H UNK 0 0.362 -2.281 -5.754 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.177 -2.489 -6.558 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.218 -0.731 -5.195 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.726 -0.372 -4.372 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.128 -2.796 -4.847 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.070 -1.545 -0.769 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.131 -2.682 -0.554 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.914 -3.573 -2.044 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.409 -5.257 -0.416 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.669 -3.218 1.027 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.699 -2.538 1.754 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.465 -4.111 1.599 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.941 -3.152 3.972 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.731 -4.859 3.647 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.536 -2.746 3.705 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.430 -4.973 5.601 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.367 -3.264 5.906 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.470 -4.419 7.022 0.00 0.00 H+0 HETATM 120 H UNK 0 0.133 -2.204 7.481 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.260 -0.161 7.632 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.900 1.383 6.340 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.876 0.133 5.054 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.521 -0.304 6.429 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.412 1.928 6.432 0.00 0.00 H+0 HETATM 126 H UNK 0 0.242 2.935 4.463 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.422 4.575 4.027 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.610 4.112 5.218 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.286 3.543 3.699 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.504 5.702 2.877 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.791 3.006 1.758 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.574 4.884 0.652 0.00 0.00 H+0 HETATM 133 H UNK 0 0.082 4.082 1.784 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.060 4.691 -0.345 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.532 6.069 -1.655 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.781 6.352 -2.785 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.248 4.746 -2.154 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.910 6.409 -0.783 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.292 3.784 -3.588 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.340 4.914 -5.268 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.434 3.378 -7.973 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.809 2.711 -6.174 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.434 1.946 -7.733 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.342 1.765 -6.342 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.158 4.701 -7.619 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.576 5.168 -9.861 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.578 6.145 -8.384 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.887 7.541 -7.924 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.540 7.161 -6.309 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.332 7.716 -5.169 0.00 0.00 H+0 HETATM 151 H UNK 0 0.480 5.003 -3.087 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.181 3.884 -5.111 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.493 2.248 -2.164 0.00 0.00 H+0 HETATM 154 H UNK 0 1.622 2.278 -2.381 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.653 1.150 2.123 0.00 0.00 H+0 HETATM 156 H UNK 0 0.999 -0.130 2.405 0.00 0.00 H+0 HETATM 157 H UNK 0 2.828 -1.621 2.933 0.00 0.00 H+0 HETATM 158 H UNK 0 4.305 -0.619 4.801 0.00 0.00 H+0 HETATM 159 H UNK 0 4.945 -2.030 3.920 0.00 0.00 H+0 HETATM 160 H UNK 0 6.367 -0.175 4.291 0.00 0.00 H+0 HETATM 161 H UNK 0 4.800 -0.033 1.150 0.00 0.00 H+0 HETATM 162 H UNK 0 5.685 -1.988 1.529 0.00 0.00 H+0 HETATM 163 H UNK 0 2.331 -1.665 0.374 0.00 0.00 H+0 HETATM 164 H UNK 0 4.064 -1.516 -1.041 0.00 0.00 H+0 HETATM 165 H UNK 0 2.664 1.368 0.284 0.00 0.00 H+0 HETATM 166 H UNK 0 0.544 1.317 -0.155 0.00 0.00 H+0 HETATM 167 H UNK 0 1.161 0.491 7.646 0.00 0.00 H+0 HETATM 168 H UNK 0 2.181 1.202 5.088 0.00 0.00 H+0 HETATM 169 H UNK 0 1.641 -1.070 5.067 0.00 0.00 H+0 HETATM 170 H UNK 0 3.193 -0.724 6.822 0.00 0.00 H+0 HETATM 171 H UNK 0 1.271 -5.354 5.139 0.00 0.00 H+0 HETATM 172 H UNK 0 0.091 -6.359 5.965 0.00 0.00 H+0 HETATM 173 H UNK 0 0.261 -6.569 3.418 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.323 -6.542 4.154 0.00 0.00 H+0 HETATM 175 H UNK 0 0.957 -3.561 3.456 0.00 0.00 H+0 HETATM 176 H UNK 0 1.081 -4.585 2.053 0.00 0.00 H+0 HETATM 177 H UNK 0 0.158 -3.082 1.983 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.406 -5.957 2.104 0.00 0.00 H+0 HETATM 179 H UNK 0 0.093 -6.534 1.253 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.383 -6.936 0.406 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.907 -5.791 -3.057 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.606 -5.273 -3.036 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.068 -6.600 -2.024 0.00 0.00 H+0 HETATM 184 H UNK 0 -0.284 -2.887 -0.891 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.109 -3.828 -3.565 0.00 0.00 H+0 HETATM 186 H UNK 0 0.507 -1.069 -2.413 0.00 0.00 H+0 HETATM 187 H UNK 0 1.273 -1.817 -3.827 0.00 0.00 H+0 HETATM 188 H UNK 0 1.531 -2.504 -2.237 0.00 0.00 H+0 HETATM 189 H UNK 0 0.051 1.137 -5.929 0.00 0.00 H+0 HETATM 190 H UNK 0 1.070 1.105 -7.376 0.00 0.00 H+0 HETATM 191 H UNK 0 2.155 1.975 -5.285 0.00 0.00 H+0 HETATM 192 H UNK 0 4.257 3.036 -5.906 0.00 0.00 H+0 HETATM 193 H UNK 0 5.043 2.398 -8.217 0.00 0.00 H+0 HETATM 194 H UNK 0 6.172 1.256 -7.502 0.00 0.00 H+0 HETATM 195 H UNK 0 6.924 3.158 -6.234 0.00 0.00 H+0 HETATM 196 H UNK 0 5.914 0.584 -5.053 0.00 0.00 H+0 HETATM 197 H UNK 0 6.811 2.191 -3.630 0.00 0.00 H+0 HETATM 198 H UNK 0 4.192 2.471 -3.363 0.00 0.00 H+0 HETATM 199 H UNK 0 4.563 0.652 -1.898 0.00 0.00 H+0 HETATM 200 H UNK 0 3.557 -0.452 -4.036 0.00 0.00 H+0 HETATM 201 H UNK 0 2.525 0.137 -2.275 0.00 0.00 H+0 CONECT 1 2 98 99 100 CONECT 2 3 1 85 101 CONECT 3 4 2 102 103 CONECT 4 5 3 104 105 CONECT 5 7 83 4 6 CONECT 6 5 106 CONECT 7 8 5 CONECT 8 9 82 7 107 CONECT 9 10 8 108 109 CONECT 10 11 80 9 110 CONECT 11 12 76 10 111 CONECT 12 13 11 112 113 CONECT 13 14 12 114 115 CONECT 14 74 13 15 116 CONECT 15 16 14 117 118 CONECT 16 17 72 15 119 CONECT 17 16 18 CONECT 18 70 19 17 120 CONECT 19 20 18 CONECT 20 23 19 21 121 CONECT 21 20 22 122 123 CONECT 22 21 124 CONECT 23 68 20 24 125 CONECT 24 23 25 CONECT 25 55 26 24 126 CONECT 26 27 25 CONECT 27 30 26 28 127 CONECT 28 29 27 128 129 CONECT 29 28 130 CONECT 30 32 27 31 131 CONECT 31 30 132 CONECT 32 55 30 33 133 CONECT 33 32 34 CONECT 34 53 35 33 134 CONECT 35 36 34 CONECT 36 39 35 37 135 CONECT 37 38 36 136 137 CONECT 38 37 138 CONECT 39 51 36 40 139 CONECT 40 41 39 CONECT 41 40 49 42 140 CONECT 42 41 43 CONECT 43 42 45 44 141 CONECT 44 43 142 143 144 CONECT 45 47 43 46 145 CONECT 46 45 146 CONECT 47 48 45 49 147 CONECT 48 47 148 CONECT 49 47 41 50 149 CONECT 50 49 150 CONECT 51 53 39 52 151 CONECT 52 51 152 CONECT 53 34 51 54 153 CONECT 54 53 154 CONECT 55 25 32 56 155 CONECT 56 55 57 CONECT 57 66 58 56 156 CONECT 58 59 57 CONECT 59 62 58 60 157 CONECT 60 61 59 158 159 CONECT 61 60 160 CONECT 62 64 59 63 161 CONECT 63 62 162 CONECT 64 66 62 65 163 CONECT 65 64 164 CONECT 66 57 64 67 165 CONECT 67 66 166 CONECT 68 70 23 69 167 CONECT 69 68 168 CONECT 70 18 68 71 169 CONECT 71 70 170 CONECT 72 16 73 171 172 CONECT 73 72 74 173 174 CONECT 74 14 76 75 73 CONECT 75 74 175 176 177 CONECT 76 11 77 74 178 CONECT 77 76 78 179 180 CONECT 78 80 77 79 CONECT 79 78 CONECT 80 78 10 82 81 CONECT 81 80 181 182 183 CONECT 82 80 8 83 184 CONECT 83 5 82 84 185 CONECT 84 83 186 187 188 CONECT 85 2 86 189 190 CONECT 86 85 87 CONECT 87 96 88 86 191 CONECT 88 89 87 CONECT 89 92 88 90 192 CONECT 90 91 89 193 194 CONECT 91 90 195 CONECT 92 94 89 93 196 CONECT 93 92 197 CONECT 94 96 92 95 198 CONECT 95 94 199 CONECT 96 87 94 97 200 CONECT 97 96 201 CONECT 98 1 CONECT 99 1 CONECT 100 1 CONECT 101 2 CONECT 102 3 CONECT 103 3 CONECT 104 4 CONECT 105 4 CONECT 106 6 CONECT 107 8 CONECT 108 9 CONECT 109 9 CONECT 110 10 CONECT 111 11 CONECT 112 12 CONECT 113 12 CONECT 114 13 CONECT 115 13 CONECT 116 14 CONECT 117 15 CONECT 118 15 CONECT 119 16 CONECT 120 18 CONECT 121 20 CONECT 122 21 CONECT 123 21 CONECT 124 22 CONECT 125 23 CONECT 126 25 CONECT 127 27 CONECT 128 28 CONECT 129 28 CONECT 130 29 CONECT 131 30 CONECT 132 31 CONECT 133 32 CONECT 134 34 CONECT 135 36 CONECT 136 37 CONECT 137 37 CONECT 138 38 CONECT 139 39 CONECT 140 41 CONECT 141 43 CONECT 142 44 CONECT 143 44 CONECT 144 44 CONECT 145 45 CONECT 146 46 CONECT 147 47 CONECT 148 48 CONECT 149 49 CONECT 150 50 CONECT 151 51 CONECT 152 52 CONECT 153 53 CONECT 154 54 CONECT 155 55 CONECT 156 57 CONECT 157 59 CONECT 158 60 CONECT 159 60 CONECT 160 61 CONECT 161 62 CONECT 162 63 CONECT 163 64 CONECT 164 65 CONECT 165 66 CONECT 166 67 CONECT 167 68 CONECT 168 69 CONECT 169 70 CONECT 170 71 CONECT 171 72 CONECT 172 72 CONECT 173 73 CONECT 174 73 CONECT 175 75 CONECT 176 75 CONECT 177 75 CONECT 178 76 CONECT 179 77 CONECT 180 77 CONECT 181 81 CONECT 182 81 CONECT 183 81 CONECT 184 82 CONECT 185 83 CONECT 186 84 CONECT 187 84 CONECT 188 84 CONECT 189 85 CONECT 190 85 CONECT 191 87 CONECT 192 89 CONECT 193 90 CONECT 194 90 CONECT 195 91 CONECT 196 92 CONECT 197 93 CONECT 198 94 CONECT 199 95 CONECT 200 96 CONECT 201 97 MASTER 0 0 0 0 0 0 0 0 201 0 422 0 END 3D PDB for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)SMILES for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%10([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)InChI=1S/C63H104O34/c1-21(20-85-55-46(79)42(75)38(71)30(15-64)88-55)8-11-63(84)22(2)36-29(97-63)13-28-26-7-6-24-12-25(9-10-61(24,4)27(26)14-35(69)62(28,36)5)87-57-49(82)44(77)52(34(19-68)91-57)94-60-54(96-58-48(81)43(76)39(72)31(16-65)89-58)53(40(73)32(17-66)90-60)95-59-50(83)45(78)51(33(18-67)92-59)93-56-47(80)41(74)37(70)23(3)86-56/h21-34,36-60,64-68,70-84H,6-20H2,1-5H3/t21-,22-,23-,24-,25+,26-,27+,28+,29-,30+,31+,32+,33+,34+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59-,60-,61+,62+,63-/m0/s1 Structure for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+)
3D Structure for NP0030166 ((25S)-26-(beta-D-glucopyranosyl)-22 xi-hydroxyfurost-12-one-3beta-yl-O-al+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H104O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1405.4910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1404.64090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,4S,6S,7S,8R,9S,12R,13R,16R,18S)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,4S,6S,7S,8R,9S,12R,13R,16R,18S)-16-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]6([H])C([H])([H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]9([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%10([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%10([H])O[H])[C@]([H])(O[H])[C@@]9([H])O[H])[C@@]8([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5([H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H104O34/c1-21(20-85-55-46(79)42(75)38(71)30(15-64)88-55)8-11-63(84)22(2)36-29(97-63)13-28-26-7-6-24-12-25(9-10-61(24,4)27(26)14-35(69)62(28,36)5)87-57-49(82)44(77)52(34(19-68)91-57)94-60-54(96-58-48(81)43(76)39(72)31(16-65)89-58)53(40(73)32(17-66)90-60)95-59-50(83)45(78)51(33(18-67)92-59)93-56-47(80)41(74)37(70)23(3)86-56/h21-34,36-60,64-68,70-84H,6-20H2,1-5H3/t21-,22-,23-,24-,25+,26-,27+,28+,29-,30+,31+,32+,33+,34+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59-,60-,61+,62+,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MMRMWNYXYBNQOI-GLWNZUERSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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