Showing NP-Card for Atroximasaponin E1 (NP0026555)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:24:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026555 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Atroximasaponin E1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Atroximasaponin E1 is found in Atroxima congolana. Atroximasaponin E1 was first documented in 2003 (Elbandy, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026555 (Atroximasaponin E1)
Mrv1652306192120243D
203213 0 0 0 0 999 V2000
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91192 1 1 0 0 0
93195 1 0 0 0 0
74177 1 1 0 0 0
77180 1 1 0 0 0
78181 1 0 0 0 0
79182 1 1 0 0 0
80183 1 0 0 0 0
81184 1 6 0 0 0
82185 1 0 0 0 0
76178 1 0 0 0 0
76179 1 0 0 0 0
65169 1 0 0 0 0
25121 1 0 0 0 0
M END
3D MOL for NP0026555 (Atroximasaponin E1)
RDKit 3D
203213 0 0 0 0 0 0 0 0999 V2000
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65169 1 0
25121 1 0
M END
3D SDF for NP0026555 (Atroximasaponin E1)
Mrv1652306192120243D
203213 0 0 0 0 999 V2000
-9.2449 -4.1497 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2106 -1.3538 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6340 -0.3772 2.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 0.3179 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 1.3230 2.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 1.4712 3.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4527 3.1108 2.8846 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.3702 4.8219 1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 3.8839 0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 3.4274 1.4363 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8059 3.0732 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1482 3.2041 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 3.2504 1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 3.2726 -1.0834 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5791 1.9571 -1.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6529 0.7406 -1.4483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5084 0.8542 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0837 0.5271 -3.9476 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4817 0.7668 -4.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1566 4.0922 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2829 -2.9854 10.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3593 -1.7277 7.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5573 -1.2483 7.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 -0.9103 4.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -0.4022 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8877 0.9012 4.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
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16114 1 1 0 0 0
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87190 1 1 0 0 0
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M END
> <DATABASE_ID>
NP0026555
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H102O32/c1-28-52(97-57-48(83)42(77)35(74)26-91-57)47(82)51(86)58(92-28)99-55-54(98-59-49(84)45(80)43(78)36(24-70)94-59)53(96-41(76)16-11-30-9-12-31(90-8)13-10-30)29(2)93-61(55)101-63(89)69-20-19-68(27-72)32(33(69)21-64(3,4)23-40(69)75)14-15-38-65(5)22-34(73)56(67(7,62(87)88)39(65)17-18-66(38,68)6)100-60-50(85)46(81)44(79)37(25-71)95-60/h9-14,16,28-29,33-40,42-61,70-75,77-86H,15,17-27H2,1-8H3,(H,87,88)/b16-11+/t28-,29-,33-,34-,35+,36-,37+,38+,39+,40+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58-,59+,60-,61+,65+,66+,67-,68-,69-/m0/s1
> <INCHI_KEY>
JGGXEEFVQCXZAG-ADOMQYODSA-N
> <FORMULA>
C69H102O32
> <MOLECULAR_WEIGHT>
1443.543
> <EXACT_MASS>
1442.635421124
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
203
> <JCHEM_AVERAGE_POLARIZABILITY>
147.8737098069542
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,4aR,6aR,6bR,8aS,9R,12aS,14aR,14bR)-8a-({[(2R,3S,4R,5R,6S)-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}-5-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <ALOGPS_LOGP>
0.56
> <JCHEM_LOGP>
-1.5509961466666642
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.698376158264303
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.16665723190779
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786207706488625
> <JCHEM_POLAR_SURFACE_AREA>
505.8800000000002
> <JCHEM_REFRACTIVITY>
339.05879999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.43e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,4aR,6aR,6bR,8aS,9R,12aS,14aR,14bR)-8a-({[(2R,3S,4R,5R,6S)-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}-5-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026555 (Atroximasaponin E1)
RDKit 3D
203213 0 0 0 0 0 0 0 0999 V2000
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25121 1 0
M END
PDB for NP0026555 (Atroximasaponin E1)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 -9.245 -4.150 -1.810 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.855 -4.189 -1.497 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.400 -3.222 -0.640 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.083 -3.389 -0.207 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.487 -2.462 0.656 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.211 -1.354 1.102 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.634 -0.377 2.029 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.520 0.318 1.753 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.031 1.323 2.719 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.468 1.471 3.850 0.00 0.00 O+0 HETATM 11 O UNK 0 -3.064 2.050 2.108 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.453 3.111 2.885 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.126 4.288 1.957 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.370 4.822 1.255 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.210 3.884 0.940 0.00 0.00 O+0 HETATM 16 C UNK 0 0.056 3.427 1.436 0.00 0.00 C+0 HETATM 17 O UNK 0 0.806 3.073 0.261 0.00 0.00 O+0 HETATM 18 C UNK 0 2.148 3.204 0.312 0.00 0.00 C+0 HETATM 19 O UNK 0 2.787 3.250 1.361 0.00 0.00 O+0 HETATM 20 C UNK 0 2.806 3.273 -1.083 0.00 0.00 C+0 HETATM 21 C UNK 0 3.579 1.957 -1.306 0.00 0.00 C+0 HETATM 22 C UNK 0 2.653 0.741 -1.448 0.00 0.00 C+0 HETATM 23 C UNK 0 1.508 0.854 -2.507 0.00 0.00 C+0 HETATM 24 C UNK 0 2.084 0.527 -3.948 0.00 0.00 C+0 HETATM 25 O UNK 0 3.482 0.767 -4.080 0.00 0.00 O+0 HETATM 26 C UNK 0 0.933 2.285 -2.583 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.342 2.499 -2.971 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.348 1.444 -3.331 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.832 -0.015 -3.251 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.979 -1.122 -3.268 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.935 -0.975 -2.053 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.809 -0.942 -4.583 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.726 -2.111 -4.967 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.883 -2.114 -4.145 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.984 -3.457 -4.928 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.883 -4.552 -5.147 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.244 -4.761 -6.508 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.523 -4.204 -6.784 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.657 -5.033 -6.468 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.835 -5.215 -4.946 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.902 -3.942 -4.309 0.00 0.00 O+0 HETATM 42 C UNK 0 -6.595 -6.391 -7.202 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.542 -6.420 -8.283 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.204 -6.672 -7.783 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.104 -8.071 -8.094 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.143 -6.276 -6.771 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.839 -6.642 -7.258 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.195 -3.745 -3.614 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.130 -4.141 -2.457 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.336 -4.980 -3.956 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.001 -5.351 -5.074 0.00 0.00 O+0 HETATM 52 O UNK 0 -0.932 -5.688 -2.883 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.259 -2.523 -3.317 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.320 -2.705 -2.106 0.00 0.00 C+0 HETATM 55 C UNK 0 0.780 -1.640 -2.073 0.00 0.00 C+0 HETATM 56 C UNK 0 0.277 -0.170 -2.143 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.321 0.158 -0.742 0.00 0.00 C+0 HETATM 58 C UNK 0 1.816 3.498 -2.259 0.00 0.00 C+0 HETATM 59 C UNK 0 2.509 3.949 -3.573 0.00 0.00 C+0 HETATM 60 C UNK 0 3.467 5.145 -3.439 0.00 0.00 C+0 HETATM 61 C UNK 0 2.673 6.453 -3.256 0.00 0.00 C+0 HETATM 62 C UNK 0 4.278 5.286 -4.746 0.00 0.00 C+0 HETATM 63 C UNK 0 4.454 4.883 -2.283 0.00 0.00 C+0 HETATM 64 C UNK 0 3.787 4.479 -0.966 0.00 0.00 C+0 HETATM 65 O UNK 0 3.096 5.626 -0.455 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.115 2.232 2.411 0.00 0.00 C+0 HETATM 67 O UNK 0 1.122 1.949 3.096 0.00 0.00 O+0 HETATM 68 C UNK 0 1.611 0.614 2.895 0.00 0.00 C+0 HETATM 69 O UNK 0 0.703 -0.339 3.441 0.00 0.00 O+0 HETATM 70 C UNK 0 1.148 -1.704 3.353 0.00 0.00 C+0 HETATM 71 C UNK 0 1.093 -2.220 1.919 0.00 0.00 C+0 HETATM 72 C UNK 0 2.511 -1.903 4.049 0.00 0.00 C+0 HETATM 73 O UNK 0 2.319 -1.696 5.461 0.00 0.00 O+0 HETATM 74 C UNK 0 2.342 -2.910 6.221 0.00 0.00 C+0 HETATM 75 O UNK 0 1.445 -3.904 5.723 0.00 0.00 O+0 HETATM 76 C UNK 0 0.169 -3.924 6.370 0.00 0.00 C+0 HETATM 77 C UNK 0 0.277 -4.224 7.872 0.00 0.00 C+0 HETATM 78 O UNK 0 0.134 -5.631 8.115 0.00 0.00 O+0 HETATM 79 C UNK 0 1.622 -3.768 8.443 0.00 0.00 C+0 HETATM 80 O UNK 0 1.483 -3.498 9.846 0.00 0.00 O+0 HETATM 81 C UNK 0 2.101 -2.531 7.700 0.00 0.00 C+0 HETATM 82 O UNK 0 3.298 -2.027 8.319 0.00 0.00 O+0 HETATM 83 C UNK 0 3.544 -0.876 3.579 0.00 0.00 C+0 HETATM 84 O UNK 0 4.019 -1.189 2.261 0.00 0.00 O+0 HETATM 85 C UNK 0 2.985 0.548 3.590 0.00 0.00 C+0 HETATM 86 O UNK 0 3.952 1.394 2.934 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.139 2.610 3.501 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.390 1.451 4.303 0.00 0.00 O+0 HETATM 89 C UNK 0 -1.519 1.730 5.706 0.00 0.00 C+0 HETATM 90 O UNK 0 -2.578 2.651 5.912 0.00 0.00 O+0 HETATM 91 C UNK 0 -3.138 2.696 7.232 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.619 2.307 7.124 0.00 0.00 C+0 HETATM 93 O UNK 0 -4.771 1.006 6.554 0.00 0.00 O+0 HETATM 94 C UNK 0 -2.376 1.878 8.292 0.00 0.00 C+0 HETATM 95 O UNK 0 -1.138 2.562 8.564 0.00 0.00 O+0 HETATM 96 C UNK 0 -2.067 0.446 7.842 0.00 0.00 C+0 HETATM 97 O UNK 0 -3.158 -0.423 8.187 0.00 0.00 O+0 HETATM 98 C UNK 0 -1.752 0.351 6.345 0.00 0.00 C+0 HETATM 99 O UNK 0 -0.586 -0.475 6.148 0.00 0.00 O+0 HETATM 100 C UNK 0 -7.534 -1.194 0.680 0.00 0.00 C+0 HETATM 101 C UNK 0 -8.124 -2.117 -0.193 0.00 0.00 C+0 HETATM 102 H UNK 0 -9.471 -5.024 -2.428 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.859 -4.213 -0.905 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.489 -3.257 -2.396 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.512 -4.252 -0.540 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.462 -2.624 0.981 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.188 -0.214 2.951 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.970 0.201 0.827 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.150 3.455 3.656 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.674 5.107 2.531 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.110 5.682 0.628 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.130 5.136 1.977 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.806 4.073 0.585 0.00 0.00 H+0 HETATM 114 H UNK 0 0.551 4.271 1.936 0.00 0.00 H+0 HETATM 115 H UNK 0 4.231 2.035 -2.180 0.00 0.00 H+0 HETATM 116 H UNK 0 4.253 1.770 -0.459 0.00 0.00 H+0 HETATM 117 H UNK 0 3.267 -0.143 -1.666 0.00 0.00 H+0 HETATM 118 H UNK 0 2.256 0.552 -0.452 0.00 0.00 H+0 HETATM 119 H UNK 0 1.578 1.119 -4.720 0.00 0.00 H+0 HETATM 120 H UNK 0 1.941 -0.517 -4.225 0.00 0.00 H+0 HETATM 121 H UNK 0 3.712 0.595 -5.009 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.718 3.521 -3.023 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.693 1.646 -4.353 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.214 1.603 -2.684 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.314 -0.175 -4.207 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.971 -1.215 -2.286 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.976 0.044 -1.664 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.666 -1.622 -1.217 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.416 -0.030 -4.506 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.113 -0.790 -5.419 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.092 -1.933 -5.985 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.487 -2.814 -4.483 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.252 -3.424 -5.749 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.537 -4.249 -7.172 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.525 -4.465 -6.824 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.765 -5.752 -4.735 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.007 -5.773 -4.500 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.991 -4.099 -3.346 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.905 -7.203 -6.533 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.361 -7.248 -8.770 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.056 -6.144 -8.733 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.148 -8.226 -8.243 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.277 -6.853 -5.848 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.189 -6.309 -6.602 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.938 -3.429 -2.306 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.590 -4.231 -1.508 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.600 -5.115 -2.639 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.401 -6.426 -3.249 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.583 -2.481 -4.188 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.867 -2.715 -1.160 0.00 0.00 H+0 HETATM 151 H UNK 0 0.191 -3.671 -2.159 0.00 0.00 H+0 HETATM 152 H UNK 0 1.457 -1.869 -2.899 0.00 0.00 H+0 HETATM 153 H UNK 0 1.379 -1.789 -1.167 0.00 0.00 H+0 HETATM 154 H UNK 0 0.434 0.150 0.040 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.045 -0.584 -0.409 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.821 1.128 -0.700 0.00 0.00 H+0 HETATM 157 H UNK 0 1.149 4.320 -1.960 0.00 0.00 H+0 HETATM 158 H UNK 0 1.743 4.182 -4.326 0.00 0.00 H+0 HETATM 159 H UNK 0 3.079 3.115 -3.989 0.00 0.00 H+0 HETATM 160 H UNK 0 1.955 6.405 -2.434 0.00 0.00 H+0 HETATM 161 H UNK 0 2.095 6.688 -4.159 0.00 0.00 H+0 HETATM 162 H UNK 0 3.344 7.298 -3.067 0.00 0.00 H+0 HETATM 163 H UNK 0 4.968 6.136 -4.692 0.00 0.00 H+0 HETATM 164 H UNK 0 4.872 4.387 -4.946 0.00 0.00 H+0 HETATM 165 H UNK 0 3.619 5.443 -5.607 0.00 0.00 H+0 HETATM 166 H UNK 0 5.157 4.092 -2.575 0.00 0.00 H+0 HETATM 167 H UNK 0 5.060 5.785 -2.121 0.00 0.00 H+0 HETATM 168 H UNK 0 4.574 4.244 -0.239 0.00 0.00 H+0 HETATM 169 H UNK 0 3.767 6.297 -0.238 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.462 1.347 1.866 0.00 0.00 H+0 HETATM 171 H UNK 0 1.732 0.467 1.819 0.00 0.00 H+0 HETATM 172 H UNK 0 0.395 -2.270 3.911 0.00 0.00 H+0 HETATM 173 H UNK 0 1.777 -1.690 1.253 0.00 0.00 H+0 HETATM 174 H UNK 0 1.335 -3.287 1.878 0.00 0.00 H+0 HETATM 175 H UNK 0 0.087 -2.079 1.509 0.00 0.00 H+0 HETATM 176 H UNK 0 2.890 -2.914 3.848 0.00 0.00 H+0 HETATM 177 H UNK 0 3.355 -3.321 6.125 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.440 -4.682 5.868 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.311 -2.956 6.207 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.563 -3.747 8.391 0.00 0.00 H+0 HETATM 181 H UNK 0 0.231 -5.740 9.080 0.00 0.00 H+0 HETATM 182 H UNK 0 2.371 -4.567 8.372 0.00 0.00 H+0 HETATM 183 H UNK 0 2.283 -2.985 10.082 0.00 0.00 H+0 HETATM 184 H UNK 0 1.359 -1.728 7.790 0.00 0.00 H+0 HETATM 185 H UNK 0 3.557 -1.248 7.790 0.00 0.00 H+0 HETATM 186 H UNK 0 4.425 -0.910 4.232 0.00 0.00 H+0 HETATM 187 H UNK 0 4.544 -0.402 2.002 0.00 0.00 H+0 HETATM 188 H UNK 0 2.888 0.901 4.624 0.00 0.00 H+0 HETATM 189 H UNK 0 3.469 2.211 2.662 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.695 3.398 4.126 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.571 2.160 6.051 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.100 3.751 7.531 0.00 0.00 H+0 HETATM 193 H UNK 0 -5.156 3.013 6.481 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.097 2.309 8.108 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.659 1.140 5.580 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.945 1.876 9.228 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.718 2.105 9.316 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.211 0.070 8.415 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.917 -0.181 7.609 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.563 -0.167 5.819 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.331 -0.342 5.206 0.00 0.00 H+0 HETATM 202 H UNK 0 -8.118 -0.339 1.016 0.00 0.00 H+0 HETATM 203 H UNK 0 -9.146 -1.936 -0.507 0.00 0.00 H+0 CONECT 1 2 102 103 104 CONECT 2 3 1 CONECT 3 4 101 2 CONECT 4 5 3 105 CONECT 5 6 4 106 CONECT 6 7 5 100 CONECT 7 8 6 107 CONECT 8 9 7 108 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 9 12 CONECT 12 87 13 11 109 CONECT 13 12 15 14 110 CONECT 14 13 111 112 113 CONECT 15 13 16 CONECT 16 66 15 17 114 CONECT 17 18 16 CONECT 18 20 17 19 CONECT 19 18 CONECT 20 21 58 64 18 CONECT 21 22 20 115 116 CONECT 22 23 21 117 118 CONECT 23 22 56 26 24 CONECT 24 23 25 119 120 CONECT 25 24 121 CONECT 26 58 27 23 CONECT 27 28 26 122 CONECT 28 29 27 123 124 CONECT 29 28 30 125 56 CONECT 30 31 29 32 53 CONECT 31 30 126 127 128 CONECT 32 33 30 129 130 CONECT 33 35 32 34 131 CONECT 34 33 132 CONECT 35 33 48 36 133 CONECT 36 35 37 CONECT 37 46 38 36 134 CONECT 38 37 39 CONECT 39 38 42 40 135 CONECT 40 41 39 136 137 CONECT 41 40 138 CONECT 42 39 44 43 139 CONECT 43 42 140 CONECT 44 46 45 42 141 CONECT 45 44 142 CONECT 46 44 37 47 143 CONECT 47 46 144 CONECT 48 35 49 50 53 CONECT 49 48 145 146 147 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 148 CONECT 53 54 149 48 30 CONECT 54 53 55 150 151 CONECT 55 54 56 152 153 CONECT 56 23 57 55 29 CONECT 57 56 154 155 156 CONECT 58 26 20 59 157 CONECT 59 58 60 158 159 CONECT 60 63 59 61 62 CONECT 61 60 160 161 162 CONECT 62 60 163 164 165 CONECT 63 64 60 166 167 CONECT 64 20 63 65 168 CONECT 65 64 169 CONECT 66 67 16 87 170 CONECT 67 66 68 CONECT 68 85 69 67 171 CONECT 69 68 70 CONECT 70 69 72 71 172 CONECT 71 70 173 174 175 CONECT 72 83 70 73 176 CONECT 73 72 74 CONECT 74 81 75 73 177 CONECT 75 76 74 CONECT 76 77 75 178 179 CONECT 77 79 76 78 180 CONECT 78 77 181 CONECT 79 81 77 80 182 CONECT 80 79 183 CONECT 81 74 79 82 184 CONECT 82 81 185 CONECT 83 72 85 84 186 CONECT 84 83 187 CONECT 85 83 68 86 188 CONECT 86 85 189 CONECT 87 66 12 88 190 CONECT 88 87 89 CONECT 89 98 90 88 191 CONECT 90 91 89 CONECT 91 94 90 92 192 CONECT 92 93 91 193 194 CONECT 93 92 195 CONECT 94 96 91 95 196 CONECT 95 94 197 CONECT 96 98 94 97 198 CONECT 97 96 199 CONECT 98 89 96 99 200 CONECT 99 98 201 CONECT 100 101 6 202 CONECT 101 3 100 203 CONECT 102 1 CONECT 103 1 CONECT 104 1 CONECT 105 4 CONECT 106 5 CONECT 107 7 CONECT 108 8 CONECT 109 12 CONECT 110 13 CONECT 111 14 CONECT 112 14 CONECT 113 14 CONECT 114 16 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 22 CONECT 119 24 CONECT 120 24 CONECT 121 25 CONECT 122 27 CONECT 123 28 CONECT 124 28 CONECT 125 29 CONECT 126 31 CONECT 127 31 CONECT 128 31 CONECT 129 32 CONECT 130 32 CONECT 131 33 CONECT 132 34 CONECT 133 35 CONECT 134 37 CONECT 135 39 CONECT 136 40 CONECT 137 40 CONECT 138 41 CONECT 139 42 CONECT 140 43 CONECT 141 44 CONECT 142 45 CONECT 143 46 CONECT 144 47 CONECT 145 49 CONECT 146 49 CONECT 147 49 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 54 CONECT 152 55 CONECT 153 55 CONECT 154 57 CONECT 155 57 CONECT 156 57 CONECT 157 58 CONECT 158 59 CONECT 159 59 CONECT 160 61 CONECT 161 61 CONECT 162 61 CONECT 163 62 CONECT 164 62 CONECT 165 62 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 68 CONECT 172 70 CONECT 173 71 CONECT 174 71 CONECT 175 71 CONECT 176 72 CONECT 177 74 CONECT 178 76 CONECT 179 76 CONECT 180 77 CONECT 181 78 CONECT 182 79 CONECT 183 80 CONECT 184 81 CONECT 185 82 CONECT 186 83 CONECT 187 84 CONECT 188 85 CONECT 189 86 CONECT 190 87 CONECT 191 89 CONECT 192 91 CONECT 193 92 CONECT 194 92 CONECT 195 93 CONECT 196 94 CONECT 197 95 CONECT 198 96 CONECT 199 97 CONECT 200 98 CONECT 201 99 CONECT 202 100 CONECT 203 101 MASTER 0 0 0 0 0 0 0 0 203 0 426 0 END SMILES for NP0026555 (Atroximasaponin E1)[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])O[H] INCHI for NP0026555 (Atroximasaponin E1)InChI=1S/C69H102O32/c1-28-52(97-57-48(83)42(77)35(74)26-91-57)47(82)51(86)58(92-28)99-55-54(98-59-49(84)45(80)43(78)36(24-70)94-59)53(96-41(76)16-11-30-9-12-31(90-8)13-10-30)29(2)93-61(55)101-63(89)69-20-19-68(27-72)32(33(69)21-64(3,4)23-40(69)75)14-15-38-65(5)22-34(73)56(67(7,62(87)88)39(65)17-18-66(38,68)6)100-60-50(85)46(81)44(79)37(25-71)95-60/h9-14,16,28-29,33-40,42-61,70-75,77-86H,15,17-27H2,1-8H3,(H,87,88)/b16-11+/t28-,29-,33-,34-,35+,36-,37+,38+,39+,40+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58-,59+,60-,61+,65+,66+,67-,68-,69-/m0/s1 3D Structure for NP0026555 (Atroximasaponin E1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H102O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1443.5430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1442.63542 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,4aR,6aR,6bR,8aS,9R,12aS,14aR,14bR)-8a-({[(2R,3S,4R,5R,6S)-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}-5-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,4aR,6aR,6bR,8aS,9R,12aS,14aR,14bR)-8a-({[(2R,3S,4R,5R,6S)-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}-5-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-2,9-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H102O32/c1-28-52(97-57-48(83)42(77)35(74)26-91-57)47(82)51(86)58(92-28)99-55-54(98-59-49(84)45(80)43(78)36(24-70)94-59)53(96-41(76)16-11-30-9-12-31(90-8)13-10-30)29(2)93-61(55)101-63(89)69-20-19-68(27-72)32(33(69)21-64(3,4)23-40(69)75)14-15-38-65(5)22-34(73)56(67(7,62(87)88)39(65)17-18-66(38,68)6)100-60-50(85)46(81)44(79)37(25-71)95-60/h9-14,16,28-29,33-40,42-61,70-75,77-86H,15,17-27H2,1-8H3,(H,87,88)/b16-11+/t28-,29-,33-,34-,35+,36-,37+,38+,39+,40+,42-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52-,53+,54+,55-,56-,57-,58-,59+,60-,61+,65+,66+,67-,68-,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JGGXEEFVQCXZAG-ADOMQYODSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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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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