Showing NP-Card for Segetoside E (NP0024668)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 16:59:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0024668 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Segetoside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Segetoside E is found in Vaccaria segetalis. Segetoside E was first documented in 1998 (Sang, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0024668 (Segetoside E)
Mrv1652306192118593D
218228 0 0 0 0 999 V2000
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M END
3D MOL for NP0024668 (Segetoside E)
RDKit 3D
218228 0 0 0 0 0 0 0 0999 V2000
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54165 1 0
54166 1 0
54167 1 0
4114 1 0
4115 1 0
3112 1 0
3113 1 0
2110 1 0
2111 1 0
1107 1 0
1108 1 0
1109 1 0
M END
3D SDF for NP0024668 (Segetoside E)
Mrv1652306192118593D
218228 0 0 0 0 999 V2000
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56168 1 1 0 0 0
58170 1 1 0 0 0
48161 1 6 0 0 0
50162 1 1 0 0 0
57169 1 0 0 0 0
59171 1 0 0 0 0
51163 1 0 0 0 0
51164 1 0 0 0 0
44157 1 0 0 0 0
44158 1 0 0 0 0
44159 1 0 0 0 0
54165 1 0 0 0 0
54166 1 0 0 0 0
54167 1 0 0 0 0
4114 1 0 0 0 0
4115 1 0 0 0 0
3112 1 0 0 0 0
3113 1 0 0 0 0
2110 1 0 0 0 0
2111 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
M END
> <DATABASE_ID>
NP0024668
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[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])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]7([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[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@@]3(C([H])=O)C([H])([H])[H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[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/C72H112O34/c1-12-13-22-92-59(90)55-46(83)47(84)56(103-63-51(88)45(82)43(80)36(25-73)98-63)64(102-55)100-41-17-18-68(8)38(69(41,9)28-74)16-19-70(10)39(68)15-14-33-34-23-67(6,7)20-21-72(34,40(78)24-71(33,70)11)66(91)106-65-58(105-61-52(89)48(85)53(29(2)95-61)101-60-49(86)42(79)35(77)26-94-60)57(54(30(3)96-65)97-32(5)76)104-62-50(87)44(81)37(99-62)27-93-31(4)75/h14,28-30,34-58,60-65,73,77-89H,12-13,15-27H2,1-11H3/t29-,30+,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+,60-,61-,62-,63-,64+,65-,68-,69-,70+,71+,72+/m0/s1
> <INCHI_KEY>
PCBDJGITQTVOPN-HNFXPBNRSA-N
> <FORMULA>
C72H112O34
> <MOLECULAR_WEIGHT>
1521.654
> <EXACT_MASS>
1520.703500686
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
218
> <JCHEM_AVERAGE_POLARIZABILITY>
155.91364310961762
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
butyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
1.52
> <JCHEM_LOGP>
-0.6983393620000057
> <ALOGPS_LOGS>
-3.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.068372816973833
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.667872672937223
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6799736287285185
> <JCHEM_POLAR_SURFACE_AREA>
507.02000000000015
> <JCHEM_REFRACTIVITY>
352.2301999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0024668 (Segetoside E)
RDKit 3D
218228 0 0 0 0 0 0 0 0999 V2000
-1.4630 -12.0767 -4.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6782 -11.3426 -3.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 -11.9019 -3.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -11.2004 -2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 -9.8173 -2.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4053 -9.0838 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 -9.5494 -0.6737 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4689 -7.6137 -2.1370 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2943 -6.9092 -1.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 -5.5174 -1.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2315 -4.9486 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6368 -3.8707 0.2623 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6189 -4.4378 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -3.5795 2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -2.0564 2.3033 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5456 -1.4524 3.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 -1.8513 1.8071 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3541 -0.1100 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 -0.1097 0.5593 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6819 1.1063 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3049 5.5598 7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 5.6796 6.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 6.3832 8.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3890 2.2941 1.9140 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5364 2.9106 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 3.4930 0.4237 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.1670 2.9252 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9897 2.2398 -0.7609 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9657 3.1591 -1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1501 3.2253 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.9080 1.8858 -1.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9718 0.7217 -0.8150 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1923 -1.0205 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 -3.0399 0.9459 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6410 -3.9457 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 -2.5326 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 -2.3586 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9217 -3.8237 -3.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.1537 -3.1975 -3.2298 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5885 -1.2543 -5.2733 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1823 0.0914 -5.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3061 -2.0291 -5.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 -6.0313 -3.9290 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.9070 -5.4504 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5525 -1.6037 4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2503 -1.9412 4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7732 -1.8328 2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2331 0.3018 2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3598 -0.2970 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 0.8688 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 -0.8301 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6290 1.3230 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 2.0173 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 0.9669 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0024668 (Segetoside E)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 -1.463 -12.077 -4.568 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.678 -11.343 -3.492 0.00 0.00 C+0 HETATM 3 C UNK 0 0.740 -11.902 -3.355 0.00 0.00 C+0 HETATM 4 C UNK 0 1.533 -11.200 -2.256 0.00 0.00 C+0 HETATM 5 O UNK 0 1.691 -9.817 -2.607 0.00 0.00 O+0 HETATM 6 C UNK 0 2.405 -9.084 -1.698 0.00 0.00 C+0 HETATM 7 O UNK 0 2.886 -9.549 -0.674 0.00 0.00 O+0 HETATM 8 C UNK 0 2.469 -7.614 -2.137 0.00 0.00 C+0 HETATM 9 O UNK 0 3.294 -6.909 -1.211 0.00 0.00 O+0 HETATM 10 C UNK 0 3.391 -5.517 -1.479 0.00 0.00 C+0 HETATM 11 O UNK 0 4.231 -4.949 -0.469 0.00 0.00 O+0 HETATM 12 C UNK 0 3.637 -3.871 0.262 0.00 0.00 C+0 HETATM 13 C UNK 0 2.619 -4.438 1.259 0.00 0.00 C+0 HETATM 14 C UNK 0 2.405 -3.579 2.502 0.00 0.00 C+0 HETATM 15 C UNK 0 2.658 -2.056 2.303 0.00 0.00 C+0 HETATM 16 C UNK 0 2.546 -1.452 3.729 0.00 0.00 C+0 HETATM 17 C UNK 0 4.147 -1.851 1.807 0.00 0.00 C+0 HETATM 18 C UNK 0 4.334 -0.437 1.219 0.00 0.00 C+0 HETATM 19 C UNK 0 3.354 -0.110 0.098 0.00 0.00 C+0 HETATM 20 C UNK 0 1.877 -0.110 0.559 0.00 0.00 C+0 HETATM 21 C UNK 0 1.682 1.106 1.519 0.00 0.00 C+0 HETATM 22 C UNK 0 1.570 -1.466 1.300 0.00 0.00 C+0 HETATM 23 C UNK 0 0.129 -1.439 1.853 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.874 -0.871 0.891 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.594 -0.224 -0.261 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.766 0.300 -1.103 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.315 -0.777 -2.065 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.731 -0.415 -2.586 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.804 -0.978 -1.635 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.935 -1.064 -3.969 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.908 1.119 -2.687 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.587 1.825 -2.994 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.543 1.663 -1.835 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.732 2.877 -0.901 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.818 4.032 -1.309 0.00 0.00 O+0 HETATM 36 O UNK 0 -1.716 2.538 0.412 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.727 3.646 1.323 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.385 4.109 1.470 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.305 5.343 2.196 0.00 0.00 C+0 HETATM 40 C UNK 0 1.148 5.501 2.638 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.343 5.430 3.340 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.848 6.267 4.406 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.791 6.790 5.235 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.136 7.576 6.328 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.000 6.672 5.096 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.722 4.026 3.850 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.550 3.407 4.410 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.823 2.726 5.631 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.086 3.643 6.699 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.432 3.143 7.894 0.00 0.00 C+0 HETATM 51 C UNK 0 0.539 4.218 8.391 0.00 0.00 C+0 HETATM 52 O UNK 0 1.597 4.409 7.437 0.00 0.00 O+0 HETATM 53 C UNK 0 2.305 5.560 7.590 0.00 0.00 C+0 HETATM 54 C UNK 0 3.326 5.680 6.501 0.00 0.00 C+0 HETATM 55 O UNK 0 2.138 6.383 8.478 0.00 0.00 O+0 HETATM 56 C UNK 0 0.247 1.823 7.524 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.634 0.723 7.800 0.00 0.00 O+0 HETATM 58 C UNK 0 0.430 1.948 6.027 0.00 0.00 C+0 HETATM 59 O UNK 0 0.522 0.669 5.398 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.265 3.152 2.693 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.701 3.204 2.780 0.00 0.00 O+0 HETATM 62 C UNK 0 -4.389 2.294 1.914 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.536 2.911 0.637 0.00 0.00 O+0 HETATM 64 C UNK 0 -5.822 3.493 0.424 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.758 4.301 -0.868 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.856 2.358 0.335 0.00 0.00 C+0 HETATM 67 O UNK 0 -8.167 2.925 0.191 0.00 0.00 O+0 HETATM 68 C UNK 0 -8.990 2.240 -0.761 0.00 0.00 C+0 HETATM 69 O UNK 0 -9.966 3.159 -1.277 0.00 0.00 O+0 HETATM 70 C UNK 0 -11.150 3.225 -0.486 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.921 1.896 -0.544 0.00 0.00 C+0 HETATM 72 O UNK 0 -12.908 1.886 -1.584 0.00 0.00 O+0 HETATM 73 C UNK 0 -10.972 0.722 -0.815 0.00 0.00 C+0 HETATM 74 O UNK 0 -11.530 -0.503 -0.314 0.00 0.00 O+0 HETATM 75 C UNK 0 -9.632 0.977 -0.136 0.00 0.00 C+0 HETATM 76 O UNK 0 -8.778 -0.175 -0.260 0.00 0.00 O+0 HETATM 77 C UNK 0 -6.793 1.472 1.596 0.00 0.00 C+0 HETATM 78 O UNK 0 -6.514 0.103 1.237 0.00 0.00 O+0 HETATM 79 C UNK 0 -5.726 1.922 2.598 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.528 0.882 3.575 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.103 1.813 -2.388 0.00 0.00 C+0 HETATM 82 O UNK 0 0.094 1.050 -3.578 0.00 0.00 O+0 HETATM 83 C UNK 0 0.968 1.451 -1.349 0.00 0.00 C+0 HETATM 84 C UNK 0 0.853 0.029 -0.716 0.00 0.00 C+0 HETATM 85 C UNK 0 1.192 -1.020 -1.816 0.00 0.00 C+0 HETATM 86 C UNK 0 4.747 -3.040 0.946 0.00 0.00 C+0 HETATM 87 C UNK 0 5.641 -3.946 1.833 0.00 0.00 C+0 HETATM 88 C UNK 0 5.654 -2.533 -0.180 0.00 0.00 C+0 HETATM 89 O UNK 0 6.869 -2.359 -0.086 0.00 0.00 O+0 HETATM 90 C UNK 0 4.038 -5.241 -2.852 0.00 0.00 C+0 HETATM 91 O UNK 0 3.922 -3.824 -3.100 0.00 0.00 O+0 HETATM 92 C UNK 0 4.934 -3.308 -3.970 0.00 0.00 C+0 HETATM 93 O UNK 0 6.154 -3.197 -3.230 0.00 0.00 O+0 HETATM 94 C UNK 0 7.234 -2.664 -4.010 0.00 0.00 C+0 HETATM 95 C UNK 0 8.515 -2.715 -3.163 0.00 0.00 C+0 HETATM 96 O UNK 0 8.504 -1.732 -2.129 0.00 0.00 O+0 HETATM 97 C UNK 0 6.896 -1.236 -4.482 0.00 0.00 C+0 HETATM 98 O UNK 0 6.697 -0.317 -3.391 0.00 0.00 O+0 HETATM 99 C UNK 0 5.588 -1.254 -5.273 0.00 0.00 C+0 HETATM 100 O UNK 0 5.182 0.091 -5.583 0.00 0.00 O+0 HETATM 101 C UNK 0 4.469 -1.926 -4.473 0.00 0.00 C+0 HETATM 102 O UNK 0 3.306 -2.029 -5.313 0.00 0.00 O+0 HETATM 103 C UNK 0 3.285 -6.031 -3.929 0.00 0.00 C+0 HETATM 104 O UNK 0 4.002 -6.018 -5.177 0.00 0.00 O+0 HETATM 105 C UNK 0 3.048 -7.501 -3.551 0.00 0.00 C+0 HETATM 106 O UNK 0 2.169 -8.027 -4.563 0.00 0.00 O+0 HETATM 107 H UNK 0 -1.551 -13.142 -4.332 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.976 -11.979 -5.544 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.473 -11.663 -4.649 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.207 -11.434 -2.536 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.643 -10.276 -3.743 0.00 0.00 H+0 HETATM 112 H UNK 0 1.262 -11.780 -4.311 0.00 0.00 H+0 HETATM 113 H UNK 0 0.695 -12.975 -3.135 0.00 0.00 H+0 HETATM 114 H UNK 0 2.521 -11.667 -2.170 0.00 0.00 H+0 HETATM 115 H UNK 0 1.007 -11.281 -1.298 0.00 0.00 H+0 HETATM 116 H UNK 0 1.445 -7.223 -2.083 0.00 0.00 H+0 HETATM 117 H UNK 0 2.386 -5.077 -1.441 0.00 0.00 H+0 HETATM 118 H UNK 0 3.127 -3.223 -0.460 0.00 0.00 H+0 HETATM 119 H UNK 0 2.907 -5.450 1.570 0.00 0.00 H+0 HETATM 120 H UNK 0 1.659 -4.569 0.743 0.00 0.00 H+0 HETATM 121 H UNK 0 1.397 -3.766 2.892 0.00 0.00 H+0 HETATM 122 H UNK 0 3.072 -3.952 3.291 0.00 0.00 H+0 HETATM 123 H UNK 0 1.553 -1.604 4.161 0.00 0.00 H+0 HETATM 124 H UNK 0 2.785 -0.391 3.767 0.00 0.00 H+0 HETATM 125 H UNK 0 3.250 -1.941 4.414 0.00 0.00 H+0 HETATM 126 H UNK 0 4.773 -1.833 2.712 0.00 0.00 H+0 HETATM 127 H UNK 0 4.233 0.302 2.022 0.00 0.00 H+0 HETATM 128 H UNK 0 5.360 -0.297 0.861 0.00 0.00 H+0 HETATM 129 H UNK 0 3.619 0.869 -0.320 0.00 0.00 H+0 HETATM 130 H UNK 0 3.504 -0.830 -0.707 0.00 0.00 H+0 HETATM 131 H UNK 0 0.629 1.323 1.719 0.00 0.00 H+0 HETATM 132 H UNK 0 2.131 2.017 1.108 0.00 0.00 H+0 HETATM 133 H UNK 0 2.157 0.967 2.486 0.00 0.00 H+0 HETATM 134 H UNK 0 1.526 -2.213 0.509 0.00 0.00 H+0 HETATM 135 H UNK 0 0.067 -0.848 2.772 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.191 -2.456 2.104 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.913 -1.010 1.187 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.583 0.468 -0.384 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.636 -0.883 -2.918 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.338 -1.760 -1.579 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.672 -0.595 -0.618 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.811 -0.704 -1.968 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.755 -2.072 -1.584 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.943 -0.872 -4.352 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.221 -0.674 -4.703 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.800 -2.150 -3.918 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.306 1.520 -1.747 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.648 1.369 -3.457 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.203 1.420 -3.936 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.795 2.882 -3.199 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.371 4.449 0.939 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.512 6.154 1.485 0.00 0.00 H+0 HETATM 153 H UNK 0 1.328 6.475 3.103 0.00 0.00 H+0 HETATM 154 H UNK 0 1.440 4.715 3.341 0.00 0.00 H+0 HETATM 155 H UNK 0 1.818 5.407 1.776 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.244 5.898 2.916 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.350 6.979 6.796 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.722 8.501 5.920 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.878 7.820 7.093 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.485 4.133 4.631 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.681 2.053 5.501 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.214 2.991 8.647 0.00 0.00 H+0 HETATM 163 H UNK 0 0.983 3.911 9.344 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.011 5.157 8.527 0.00 0.00 H+0 HETATM 165 H UNK 0 2.826 5.738 5.531 0.00 0.00 H+0 HETATM 166 H UNK 0 3.909 6.593 6.649 0.00 0.00 H+0 HETATM 167 H UNK 0 4.006 4.824 6.534 0.00 0.00 H+0 HETATM 168 H UNK 0 1.178 1.631 8.064 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.362 0.016 7.179 0.00 0.00 H+0 HETATM 170 H UNK 0 1.337 2.511 5.782 0.00 0.00 H+0 HETATM 171 H UNK 0 0.535 0.852 4.439 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.954 2.113 2.862 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.790 1.385 1.787 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.061 4.194 1.234 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.512 3.664 -1.724 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.967 5.057 -0.804 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.706 4.808 -1.073 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.603 1.745 -0.541 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.378 1.962 -1.628 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.761 4.049 -0.868 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.870 3.467 0.547 0.00 0.00 H+0 HETATM 182 H UNK 0 -12.474 1.754 0.392 0.00 0.00 H+0 HETATM 183 H UNK 0 -13.436 2.701 -1.510 0.00 0.00 H+0 HETATM 184 H UNK 0 -10.825 0.563 -1.891 0.00 0.00 H+0 HETATM 185 H UNK 0 -12.400 -0.588 -0.753 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.785 1.113 0.941 0.00 0.00 H+0 HETATM 187 H UNK 0 -9.394 -0.938 -0.187 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.758 1.446 2.115 0.00 0.00 H+0 HETATM 189 H UNK 0 -7.246 -0.178 0.640 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.100 2.793 3.150 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.639 0.046 3.075 0.00 0.00 H+0 HETATM 192 H UNK 0 0.063 2.856 -2.687 0.00 0.00 H+0 HETATM 193 H UNK 0 0.973 1.274 -3.931 0.00 0.00 H+0 HETATM 194 H UNK 0 0.914 2.223 -0.577 0.00 0.00 H+0 HETATM 195 H UNK 0 1.956 1.553 -1.817 0.00 0.00 H+0 HETATM 196 H UNK 0 2.132 -0.781 -2.323 0.00 0.00 H+0 HETATM 197 H UNK 0 0.436 -1.075 -2.599 0.00 0.00 H+0 HETATM 198 H UNK 0 1.269 -2.041 -1.436 0.00 0.00 H+0 HETATM 199 H UNK 0 6.137 -4.725 1.242 0.00 0.00 H+0 HETATM 200 H UNK 0 5.081 -4.444 2.627 0.00 0.00 H+0 HETATM 201 H UNK 0 6.437 -3.364 2.312 0.00 0.00 H+0 HETATM 202 H UNK 0 5.141 -2.246 -1.112 0.00 0.00 H+0 HETATM 203 H UNK 0 5.098 -5.529 -2.828 0.00 0.00 H+0 HETATM 204 H UNK 0 5.079 -3.974 -4.825 0.00 0.00 H+0 HETATM 205 H UNK 0 7.379 -3.322 -4.877 0.00 0.00 H+0 HETATM 206 H UNK 0 9.385 -2.508 -3.794 0.00 0.00 H+0 HETATM 207 H UNK 0 8.646 -3.699 -2.701 0.00 0.00 H+0 HETATM 208 H UNK 0 7.997 -2.118 -1.373 0.00 0.00 H+0 HETATM 209 H UNK 0 7.705 -0.823 -5.096 0.00 0.00 H+0 HETATM 210 H UNK 0 7.423 -0.497 -2.750 0.00 0.00 H+0 HETATM 211 H UNK 0 5.724 -1.771 -6.231 0.00 0.00 H+0 HETATM 212 H UNK 0 5.462 0.618 -4.803 0.00 0.00 H+0 HETATM 213 H UNK 0 4.177 -1.296 -3.623 0.00 0.00 H+0 HETATM 214 H UNK 0 3.212 -1.151 -5.731 0.00 0.00 H+0 HETATM 215 H UNK 0 2.327 -5.537 -4.137 0.00 0.00 H+0 HETATM 216 H UNK 0 3.455 -6.553 -5.788 0.00 0.00 H+0 HETATM 217 H UNK 0 3.993 -8.053 -3.629 0.00 0.00 H+0 HETATM 218 H UNK 0 1.952 -8.949 -4.319 0.00 0.00 H+0 CONECT 1 2 107 108 109 CONECT 2 3 1 110 111 CONECT 3 4 2 112 113 CONECT 4 5 3 114 115 CONECT 5 6 4 CONECT 6 7 5 8 CONECT 7 6 CONECT 8 6 9 105 116 CONECT 9 10 8 CONECT 10 90 11 9 117 CONECT 11 10 12 CONECT 12 13 86 11 118 CONECT 13 12 14 119 120 CONECT 14 13 15 121 122 CONECT 15 22 14 16 17 CONECT 16 15 123 124 125 CONECT 17 18 86 15 126 CONECT 18 17 19 127 128 CONECT 19 18 20 129 130 CONECT 20 19 21 22 84 CONECT 21 20 131 132 133 CONECT 22 15 20 23 134 CONECT 23 22 24 135 136 CONECT 24 25 23 137 CONECT 25 84 26 24 CONECT 26 27 25 33 138 CONECT 27 26 28 139 140 CONECT 28 31 27 29 30 CONECT 29 28 141 142 143 CONECT 30 28 144 145 146 CONECT 31 32 28 147 148 CONECT 32 33 31 149 150 CONECT 33 32 34 81 26 CONECT 34 36 33 35 CONECT 35 34 CONECT 36 34 37 CONECT 37 38 60 36 151 CONECT 38 37 39 CONECT 39 38 41 40 152 CONECT 40 39 153 154 155 CONECT 41 39 46 42 156 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 157 158 159 CONECT 45 43 CONECT 46 41 60 47 160 CONECT 47 46 48 CONECT 48 58 49 47 161 CONECT 49 48 50 CONECT 50 49 56 51 162 CONECT 51 50 52 163 164 CONECT 52 51 53 CONECT 53 52 55 54 CONECT 54 53 165 166 167 CONECT 55 53 CONECT 56 58 50 57 168 CONECT 57 56 169 CONECT 58 56 48 59 170 CONECT 59 58 171 CONECT 60 46 37 61 172 CONECT 61 60 62 CONECT 62 63 79 61 173 CONECT 63 62 64 CONECT 64 63 66 65 174 CONECT 65 64 175 176 177 CONECT 66 64 77 67 178 CONECT 67 66 68 CONECT 68 69 75 67 179 CONECT 69 68 70 CONECT 70 69 71 180 181 CONECT 71 70 73 72 182 CONECT 72 71 183 CONECT 73 71 75 74 184 CONECT 74 73 185 CONECT 75 73 68 76 186 CONECT 76 75 187 CONECT 77 66 79 78 188 CONECT 78 77 189 CONECT 79 77 62 80 190 CONECT 80 79 191 CONECT 81 82 83 33 192 CONECT 82 81 193 CONECT 83 84 81 194 195 CONECT 84 25 85 83 20 CONECT 85 84 196 197 198 CONECT 86 12 17 87 88 CONECT 87 86 199 200 201 CONECT 88 86 89 202 CONECT 89 88 CONECT 90 10 91 103 203 CONECT 91 90 92 CONECT 92 93 101 91 204 CONECT 93 92 94 CONECT 94 95 93 97 205 CONECT 95 94 96 206 207 CONECT 96 95 208 CONECT 97 98 94 99 209 CONECT 98 97 210 CONECT 99 100 97 101 211 CONECT 100 99 212 CONECT 101 102 99 92 213 CONECT 102 101 214 CONECT 103 104 105 90 215 CONECT 104 103 216 CONECT 105 8 106 103 217 CONECT 106 105 218 CONECT 107 1 CONECT 108 1 CONECT 109 1 CONECT 110 2 CONECT 111 2 CONECT 112 3 CONECT 113 3 CONECT 114 4 CONECT 115 4 CONECT 116 8 CONECT 117 10 CONECT 118 12 CONECT 119 13 CONECT 120 13 CONECT 121 14 CONECT 122 14 CONECT 123 16 CONECT 124 16 CONECT 125 16 CONECT 126 17 CONECT 127 18 CONECT 128 18 CONECT 129 19 CONECT 130 19 CONECT 131 21 CONECT 132 21 CONECT 133 21 CONECT 134 22 CONECT 135 23 CONECT 136 23 CONECT 137 24 CONECT 138 26 CONECT 139 27 CONECT 140 27 CONECT 141 29 CONECT 142 29 CONECT 143 29 CONECT 144 30 CONECT 145 30 CONECT 146 30 CONECT 147 31 CONECT 148 31 CONECT 149 32 CONECT 150 32 CONECT 151 37 CONECT 152 39 CONECT 153 40 CONECT 154 40 CONECT 155 40 CONECT 156 41 CONECT 157 44 CONECT 158 44 CONECT 159 44 CONECT 160 46 CONECT 161 48 CONECT 162 50 CONECT 163 51 CONECT 164 51 CONECT 165 54 CONECT 166 54 CONECT 167 54 CONECT 168 56 CONECT 169 57 CONECT 170 58 CONECT 171 59 CONECT 172 60 CONECT 173 62 CONECT 174 64 CONECT 175 65 CONECT 176 65 CONECT 177 65 CONECT 178 66 CONECT 179 68 CONECT 180 70 CONECT 181 70 CONECT 182 71 CONECT 183 72 CONECT 184 73 CONECT 185 74 CONECT 186 75 CONECT 187 76 CONECT 188 77 CONECT 189 78 CONECT 190 79 CONECT 191 80 CONECT 192 81 CONECT 193 82 CONECT 194 83 CONECT 195 83 CONECT 196 85 CONECT 197 85 CONECT 198 85 CONECT 199 87 CONECT 200 87 CONECT 201 87 CONECT 202 88 CONECT 203 90 CONECT 204 92 CONECT 205 94 CONECT 206 95 CONECT 207 95 CONECT 208 96 CONECT 209 97 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 0 456 0 END SMILES for NP0024668 (Segetoside E)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[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])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]7([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[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@@]3(C([H])=O)C([H])([H])[H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[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 NP0024668 (Segetoside E)InChI=1S/C72H112O34/c1-12-13-22-92-59(90)55-46(83)47(84)56(103-63-51(88)45(82)43(80)36(25-73)98-63)64(102-55)100-41-17-18-68(8)38(69(41,9)28-74)16-19-70(10)39(68)15-14-33-34-23-67(6,7)20-21-72(34,40(78)24-71(33,70)11)66(91)106-65-58(105-61-52(89)48(85)53(29(2)95-61)101-60-49(86)42(79)35(77)26-94-60)57(54(30(3)96-65)97-32(5)76)104-62-50(87)44(81)37(99-62)27-93-31(4)75/h14,28-30,34-58,60-65,73,77-89H,12-13,15-27H2,1-11H3/t29-,30+,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+,60-,61-,62-,63-,64+,65-,68-,69-,70+,71+,72+/m0/s1 3D Structure for NP0024668 (Segetoside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H112O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1521.6540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1520.70350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | butyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | butyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aS,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-5-(acetyloxy)-4-{[(2S,3R,4S,5R)-5-[(acetyloxy)methyl]-3,4-dihydroxyoxolan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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}-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])=C4[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])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]7([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[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])[C@@]3(C([H])=O)C([H])([H])[H])O[C@]([H])(C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[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/C72H112O34/c1-12-13-22-92-59(90)55-46(83)47(84)56(103-63-51(88)45(82)43(80)36(25-73)98-63)64(102-55)100-41-17-18-68(8)38(69(41,9)28-74)16-19-70(10)39(68)15-14-33-34-23-67(6,7)20-21-72(34,40(78)24-71(33,70)11)66(91)106-65-58(105-61-52(89)48(85)53(29(2)95-61)101-60-49(86)42(79)35(77)26-94-60)57(54(30(3)96-65)97-32(5)76)104-62-50(87)44(81)37(99-62)27-93-31(4)75/h14,28-30,34-58,60-65,73,77-89H,12-13,15-27H2,1-11H3/t29-,30+,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+,60-,61-,62-,63-,64+,65-,68-,69-,70+,71+,72+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PCBDJGITQTVOPN-HNFXPBNRSA-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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