Showing NP-Card for elephanoside B (NP0025247)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:25:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025247 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | elephanoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | elephanoside B is found in Yucca elephantipes Regel. and Yucca elephantipes. elephanoside B was first documented in 2008 (Zhang, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025247 (elephanoside B)
Mrv1652306192119253D
161169 0 0 0 0 999 V2000
-1.0086 6.4854 4.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0025247 (elephanoside B)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-1.0086 6.4854 4.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 5.2316 3.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7718 4.6354 2.6639 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0228 3.9445 1.5108 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1453 2.4352 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 2.2532 3.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0025247 (elephanoside B)
Mrv1652306192119253D
161169 0 0 0 0 999 V2000
-1.0086 6.4854 4.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5760 2.9649 5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 6.6455 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 5.8451 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 6.5489 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 4.2548 4.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 3.5434 3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 5.5732 4.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 3.6625 5.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 2.5376 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 3.4457 5.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 3.8028 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 5.5510 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9879 6.4132 4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 8.7312 3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 9.3371 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 10.2990 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2367 7.8131 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1297 8.1798 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6313 9.5665 4.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0521 7.6600 5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0422 6.4783 5.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7476 5.5935 3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7616 4.2356 5.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
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60 61 1 0 0 0 0
61 63 1 0 0 0 0
57 58 1 6 0 0 0
61 62 1 0 0 0 0
52 51 1 0 0 0 0
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68 69 1 0 0 0 0
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32 30 1 0 0 0 0
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54 6 1 0 0 0 0
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28 29 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
3 54 1 0 0 0 0
3 4 1 0 0 0 0
30 31 1 0 0 0 0
14 34 1 0 0 0 0
34 21 1 0 0 0 0
21 19 1 0 0 0 0
4 56 1 0 0 0 0
56 57 1 0 0 0 0
57 2 1 0 0 0 0
2 3 1 0 0 0 0
19 16 1 0 0 0 0
2 1 1 0 0 0 0
16 15 1 0 0 0 0
49 50 1 1 0 0 0
15 14 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
34 35 1 0 0 0 0
32 33 1 0 0 0 0
17 18 1 0 0 0 0
36 45 1 0 0 0 0
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43 41 1 0 0 0 0
41 38 1 0 0 0 0
38 37 1 0 0 0 0
37 36 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
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65 74 1 0 0 0 0
54 55 1 1 0 0 0
63 64 1 0 0 0 0
74 72 1 0 0 0 0
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39 40 1 0 0 0 0
25 26 1 0 0 0 0
23 22 1 0 0 0 0
65 64 1 0 0 0 0
67 68 1 0 0 0 0
16 17 1 0 0 0 0
14 13 1 0 0 0 0
36 35 1 0 0 0 0
23102 1 1 0 0 0
28107 1 6 0 0 0
29108 1 0 0 0 0
30109 1 1 0 0 0
31110 1 0 0 0 0
32111 1 6 0 0 0
33112 1 0 0 0 0
26104 1 0 0 0 0
26105 1 0 0 0 0
25103 1 1 0 0 0
27106 1 0 0 0 0
65151 1 1 0 0 0
70156 1 6 0 0 0
71157 1 0 0 0 0
72158 1 1 0 0 0
73159 1 0 0 0 0
74160 1 6 0 0 0
75161 1 0 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
67152 1 1 0 0 0
69155 1 0 0 0 0
20100 1 0 0 0 0
14 94 1 1 0 0 0
19 99 1 1 0 0 0
21101 1 1 0 0 0
34113 1 6 0 0 0
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18 98 1 0 0 0 0
61145 1 1 0 0 0
62146 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
58140 1 0 0 0 0
60143 1 0 0 0 0
60144 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
63149 1 0 0 0 0
63150 1 0 0 0 0
52133 1 0 0 0 0
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48127 1 0 0 0 0
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55139 1 0 0 0 0
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39117 1 0 0 0 0
40118 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025247
> <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[H])[C@]([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@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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([H])([H])[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/C51H86O24/c1-20(19-67-45-40(63)37(60)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-48-44(74-47-42(65)39(62)35(58)30(17-54)71-47)43(36(59)31(18-55)72-48)73-46-41(64)38(61)34(57)29(16-53)70-46/h20-48,52-66H,5-19H2,1-4H3/t20-,21+,22-,23+,24-,25+,26-,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-/m1/s1
> <INCHI_KEY>
RIQJROBIWRBZAI-GGVRHPERSA-N
> <FORMULA>
C51H86O24
> <MOLECULAR_WEIGHT>
1083.225
> <EXACT_MASS>
1082.550903649
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
113.27215722991839
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-6-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.93
> <JCHEM_LOGP>
-2.9121612196666637
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.961950402682206
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.507860710646062
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6555424555769713
> <JCHEM_POLAR_SURFACE_AREA>
386.5200000000001
> <JCHEM_REFRACTIVITY>
252.57920000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-6-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025247 (elephanoside B)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
-1.0086 6.4854 4.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 5.2316 3.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.0228 3.9445 1.5108 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1453 2.4352 1.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7706 2.2532 3.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5323 0.9243 3.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6316 -0.2811 3.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6488 -1.7772 2.6123 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4051 -2.3129 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0132 -0.6511 -2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0679 -0.5116 -3.2817 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4833 -5.7378 -7.2018 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4435 5.4755 2.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0964 6.6157 1.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 5.6496 2.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 4.4417 3.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9065 4.6412 4.1489 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2972 3.5049 5.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8941 4.7184 2.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2563 4.8028 3.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6455 6.1068 3.8406 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5779 7.0487 2.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9731 8.3736 3.1792 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8077 9.2833 1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5154 8.7471 0.8357 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4178 8.3894 3.7046 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7434 9.6753 4.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5866 7.3455 4.8107 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9710 7.2755 5.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0931 5.9801 4.3468 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1874 5.0551 5.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 7.2530 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6603 -2.4248 3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -1.5840 4.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3827 -2.6934 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -3.2027 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 -0.4956 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5707 -2.2334 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 0.3659 -3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1046 -0.3606 -5.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4541 -1.7629 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 -2.3968 -4.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2351 -3.8227 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -5.3269 -4.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5272 -6.2422 -5.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 -4.3347 -6.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4673 -4.7264 -4.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 -6.7328 -6.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1984 -8.0605 -3.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2250 -1.6676 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4625 0.0540 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 -1.5547 4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6234 -0.3942 4.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5242 4.7002 4.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7518 6.6455 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 5.8451 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9521 6.5489 3.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 4.2548 4.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3882 3.5434 3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 5.5732 4.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 3.6625 5.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 2.5376 4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 3.4457 5.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 3.8028 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 5.5510 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9879 6.4132 4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2867 8.7312 3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7525 9.3371 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 10.2990 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2367 7.8131 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1297 8.1798 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6313 9.5665 4.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0521 7.6600 5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0422 6.4783 5.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7476 5.5935 3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7616 4.2356 5.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
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55139 1 0
39116 1 0
39117 1 0
40118 1 0
M END
PDB for NP0025247 (elephanoside B)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 -1.009 6.485 4.267 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.622 5.232 3.490 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.772 4.635 2.664 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.023 3.945 1.511 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.145 2.435 1.713 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.771 2.253 3.107 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.532 0.924 3.322 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.632 -0.281 3.029 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.337 -1.579 3.385 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.649 -1.777 2.612 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.405 -2.313 1.181 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.724 -1.330 0.059 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.618 -1.981 -1.211 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.289 -1.974 -1.751 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.013 -0.651 -2.217 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.068 -0.512 -3.282 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.800 -0.163 -4.592 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.909 0.191 -5.644 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.112 -1.707 -3.403 0.00 0.00 C+0 HETATM 20 O UNK 0 0.842 -1.508 -4.452 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.867 -3.036 -3.560 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.083 -3.322 -4.958 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.373 -4.485 -5.394 0.00 0.00 C+0 HETATM 24 O UNK 0 1.035 -4.236 -5.324 0.00 0.00 O+0 HETATM 25 C UNK 0 1.790 -5.389 -5.734 0.00 0.00 C+0 HETATM 26 C UNK 0 3.286 -5.107 -5.536 0.00 0.00 C+0 HETATM 27 O UNK 0 4.077 -6.276 -5.714 0.00 0.00 O+0 HETATM 28 C UNK 0 1.483 -5.738 -7.202 0.00 0.00 C+0 HETATM 29 O UNK 0 2.198 -6.907 -7.617 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.020 -5.963 -7.377 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.300 -6.170 -8.769 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.799 -4.762 -6.846 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.206 -5.030 -6.944 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.234 -3.032 -2.866 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.414 -4.357 -2.325 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.488 -5.066 -2.948 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.710 -4.581 -2.403 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.870 -5.235 -2.931 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.080 -4.531 -2.312 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.024 -3.136 -2.609 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.837 -6.730 -2.592 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.932 -7.447 -3.169 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.543 -7.335 -3.146 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.427 -8.709 -2.744 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.312 -6.568 -2.661 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.151 -7.094 -3.331 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.153 -0.788 0.178 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.694 -0.725 1.609 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.605 -0.537 2.696 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.317 -0.578 4.074 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.847 0.838 2.510 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.721 2.080 2.784 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.969 3.382 2.501 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.644 3.516 3.297 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.967 3.765 4.779 0.00 0.00 C+0 HETATM 56 O UNK 0 0.354 4.337 1.562 0.00 0.00 O+0 HETATM 57 C UNK 0 0.444 5.476 2.414 0.00 0.00 C+0 HETATM 58 O UNK 0 0.096 6.616 1.637 0.00 0.00 O+0 HETATM 59 C UNK 0 1.885 5.650 2.918 0.00 0.00 C+0 HETATM 60 C UNK 0 2.450 4.442 3.677 0.00 0.00 C+0 HETATM 61 C UNK 0 3.906 4.641 4.149 0.00 0.00 C+0 HETATM 62 C UNK 0 4.297 3.505 5.103 0.00 0.00 C+0 HETATM 63 C UNK 0 4.894 4.718 2.970 0.00 0.00 C+0 HETATM 64 O UNK 0 6.256 4.803 3.393 0.00 0.00 O+0 HETATM 65 C UNK 0 6.646 6.107 3.841 0.00 0.00 C+0 HETATM 66 O UNK 0 6.578 7.049 2.773 0.00 0.00 O+0 HETATM 67 C UNK 0 6.973 8.374 3.179 0.00 0.00 C+0 HETATM 68 C UNK 0 6.808 9.283 1.955 0.00 0.00 C+0 HETATM 69 O UNK 0 7.515 8.747 0.836 0.00 0.00 O+0 HETATM 70 C UNK 0 8.418 8.389 3.705 0.00 0.00 C+0 HETATM 71 O UNK 0 8.743 9.675 4.242 0.00 0.00 O+0 HETATM 72 C UNK 0 8.587 7.346 4.811 0.00 0.00 C+0 HETATM 73 O UNK 0 9.971 7.276 5.188 0.00 0.00 O+0 HETATM 74 C UNK 0 8.093 5.980 4.347 0.00 0.00 C+0 HETATM 75 O UNK 0 8.187 5.055 5.442 0.00 0.00 O+0 HETATM 76 H UNK 0 -1.440 7.253 3.617 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.747 6.261 5.042 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.135 6.917 4.765 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.264 4.476 4.195 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.404 5.442 2.271 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.424 4.237 0.534 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.178 1.925 1.644 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.789 2.024 0.930 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.947 2.279 3.835 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.792 0.885 4.388 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.709 -0.206 3.618 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.334 -0.302 1.974 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.660 -2.425 3.212 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.549 -1.584 4.462 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.147 -2.616 3.123 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.383 -2.693 1.075 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.035 -3.203 1.034 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.017 -0.496 0.089 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.571 -2.233 -0.965 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.454 0.366 -3.040 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.429 -0.989 -4.936 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.476 0.683 -4.424 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.105 -0.361 -5.540 0.00 0.00 H+0 HETATM 99 H UNK 0 0.454 -1.763 -2.464 0.00 0.00 H+0 HETATM 100 H UNK 0 1.143 -2.397 -4.739 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.235 -3.823 -3.124 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.651 -5.327 -4.748 0.00 0.00 H+0 HETATM 103 H UNK 0 1.527 -6.242 -5.093 0.00 0.00 H+0 HETATM 104 H UNK 0 3.635 -4.335 -6.230 0.00 0.00 H+0 HETATM 105 H UNK 0 3.467 -4.726 -4.525 0.00 0.00 H+0 HETATM 106 H UNK 0 3.739 -6.733 -6.515 0.00 0.00 H+0 HETATM 107 H UNK 0 1.802 -4.918 -7.859 0.00 0.00 H+0 HETATM 108 H UNK 0 1.793 -7.158 -8.475 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.333 -6.885 -6.870 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.276 -6.132 -8.844 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.605 -3.886 -7.478 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.643 -4.230 -6.591 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.029 -2.809 -3.591 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.457 -4.898 -4.034 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.898 -5.074 -4.016 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.021 -4.926 -2.705 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.082 -4.631 -1.221 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.129 -2.844 -2.335 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.868 -6.892 -1.507 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.734 -7.247 -2.653 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.567 -7.352 -4.244 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.281 -9.120 -2.990 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.157 -6.734 -1.588 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.198 -8.060 -3.181 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.846 -1.381 -0.433 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.177 0.216 -0.266 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.225 -1.668 1.806 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.463 0.054 1.670 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.782 -1.555 4.250 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.122 0.161 4.138 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.623 -0.394 4.900 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.568 0.919 1.458 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.614 2.061 2.150 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.074 2.089 3.820 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.625 4.232 2.728 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.777 3.437 1.421 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.063 3.824 5.392 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.524 4.700 4.903 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.576 2.965 5.209 0.00 0.00 H+0 HETATM 140 H UNK 0 0.752 6.646 0.921 0.00 0.00 H+0 HETATM 141 H UNK 0 2.519 5.845 2.045 0.00 0.00 H+0 HETATM 142 H UNK 0 1.952 6.549 3.542 0.00 0.00 H+0 HETATM 143 H UNK 0 1.831 4.255 4.561 0.00 0.00 H+0 HETATM 144 H UNK 0 2.388 3.543 3.050 0.00 0.00 H+0 HETATM 145 H UNK 0 3.956 5.573 4.724 0.00 0.00 H+0 HETATM 146 H UNK 0 5.297 3.663 5.520 0.00 0.00 H+0 HETATM 147 H UNK 0 4.291 2.538 4.589 0.00 0.00 H+0 HETATM 148 H UNK 0 3.598 3.446 5.944 0.00 0.00 H+0 HETATM 149 H UNK 0 4.813 3.803 2.372 0.00 0.00 H+0 HETATM 150 H UNK 0 4.664 5.551 2.298 0.00 0.00 H+0 HETATM 151 H UNK 0 5.988 6.413 4.663 0.00 0.00 H+0 HETATM 152 H UNK 0 6.287 8.731 3.958 0.00 0.00 H+0 HETATM 153 H UNK 0 5.753 9.337 1.667 0.00 0.00 H+0 HETATM 154 H UNK 0 7.166 10.299 2.146 0.00 0.00 H+0 HETATM 155 H UNK 0 7.237 7.813 0.773 0.00 0.00 H+0 HETATM 156 H UNK 0 9.130 8.180 2.897 0.00 0.00 H+0 HETATM 157 H UNK 0 9.631 9.566 4.640 0.00 0.00 H+0 HETATM 158 H UNK 0 8.052 7.660 5.716 0.00 0.00 H+0 HETATM 159 H UNK 0 10.042 6.478 5.751 0.00 0.00 H+0 HETATM 160 H UNK 0 8.748 5.593 3.556 0.00 0.00 H+0 HETATM 161 H UNK 0 7.762 4.236 5.118 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 57 3 1 79 CONECT 3 54 4 2 80 CONECT 4 5 3 56 81 CONECT 5 6 4 82 83 CONECT 6 7 54 5 84 CONECT 7 6 8 51 85 CONECT 8 9 7 86 87 CONECT 9 10 8 88 89 CONECT 10 11 49 9 90 CONECT 11 12 10 91 92 CONECT 12 47 11 13 93 CONECT 13 12 14 CONECT 14 34 15 13 94 CONECT 15 16 14 CONECT 16 19 15 17 95 CONECT 17 18 16 96 97 CONECT 18 17 98 CONECT 19 21 16 20 99 CONECT 20 19 100 CONECT 21 34 19 22 101 CONECT 22 21 23 CONECT 23 32 24 22 102 CONECT 24 25 23 CONECT 25 28 24 26 103 CONECT 26 27 25 104 105 CONECT 27 26 106 CONECT 28 30 25 29 107 CONECT 29 28 108 CONECT 30 32 28 31 109 CONECT 31 30 110 CONECT 32 23 30 33 111 CONECT 33 32 112 CONECT 34 14 21 35 113 CONECT 35 34 36 CONECT 36 45 37 35 114 CONECT 37 38 36 CONECT 38 41 37 39 115 CONECT 39 38 40 116 117 CONECT 40 39 118 CONECT 41 43 38 42 119 CONECT 42 41 120 CONECT 43 45 41 44 121 CONECT 44 43 122 CONECT 45 36 43 46 123 CONECT 46 45 124 CONECT 47 48 12 125 126 CONECT 48 49 47 127 128 CONECT 49 48 10 51 50 CONECT 50 49 129 130 131 CONECT 51 52 7 49 132 CONECT 52 51 53 133 134 CONECT 53 52 54 135 136 CONECT 54 53 6 3 55 CONECT 55 54 137 138 139 CONECT 56 4 57 CONECT 57 59 58 56 2 CONECT 58 57 140 CONECT 59 57 60 141 142 CONECT 60 59 61 143 144 CONECT 61 60 63 62 145 CONECT 62 61 146 147 148 CONECT 63 61 64 149 150 CONECT 64 63 65 CONECT 65 66 74 64 151 CONECT 66 67 65 CONECT 67 70 66 68 152 CONECT 68 69 67 153 154 CONECT 69 68 155 CONECT 70 67 71 72 156 CONECT 71 70 157 CONECT 72 73 74 70 158 CONECT 73 72 159 CONECT 74 75 65 72 160 CONECT 75 74 161 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 3 CONECT 81 4 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 7 CONECT 86 8 CONECT 87 8 CONECT 88 9 CONECT 89 9 CONECT 90 10 CONECT 91 11 CONECT 92 11 CONECT 93 12 CONECT 94 14 CONECT 95 16 CONECT 96 17 CONECT 97 17 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 23 CONECT 103 25 CONECT 104 26 CONECT 105 26 CONECT 106 27 CONECT 107 28 CONECT 108 29 CONECT 109 30 CONECT 110 31 CONECT 111 32 CONECT 112 33 CONECT 113 34 CONECT 114 36 CONECT 115 38 CONECT 116 39 CONECT 117 39 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 43 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 47 CONECT 126 47 CONECT 127 48 CONECT 128 48 CONECT 129 50 CONECT 130 50 CONECT 131 50 CONECT 132 51 CONECT 133 52 CONECT 134 52 CONECT 135 53 CONECT 136 53 CONECT 137 55 CONECT 138 55 CONECT 139 55 CONECT 140 58 CONECT 141 59 CONECT 142 59 CONECT 143 60 CONECT 144 60 CONECT 145 61 CONECT 146 62 CONECT 147 62 CONECT 148 62 CONECT 149 63 CONECT 150 63 CONECT 151 65 CONECT 152 67 CONECT 153 68 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 MASTER 0 0 0 0 0 0 0 0 161 0 338 0 END SMILES for NP0025247 (elephanoside B)[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[H])[C@]([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@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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([H])([H])[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 NP0025247 (elephanoside B)InChI=1S/C51H86O24/c1-20(19-67-45-40(63)37(60)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-48-44(74-47-42(65)39(62)35(58)30(17-54)71-47)43(36(59)31(18-55)72-48)73-46-41(64)38(61)34(57)29(16-53)70-46/h20-48,52-66H,5-19H2,1-4H3/t20-,21+,22-,23+,24-,25+,26-,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-/m1/s1 3D Structure for NP0025247 (elephanoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H86O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1083.2250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1082.55090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-6-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6R)-3-hydroxy-6-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-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-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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[H])[C@]([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@@]7([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([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([H])([H])[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/C51H86O24/c1-20(19-67-45-40(63)37(60)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-48-44(74-47-42(65)39(62)35(58)30(17-54)71-47)43(36(59)31(18-55)72-48)73-46-41(64)38(61)34(57)29(16-53)70-46/h20-48,52-66H,5-19H2,1-4H3/t20-,21+,22-,23+,24-,25+,26-,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-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RIQJROBIWRBZAI-GGVRHPERSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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