Showing NP-Card for Maesabalide I (NP0027020)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:45:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0027020 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maesabalide I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Maesabalide I is found in Maesa balansae. Maesabalide I was first documented in 2004 (Germonprez, N., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0027020 (Maesabalide I)
Mrv1652306192120453D
216228 0 0 0 0 999 V2000
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26130 1 0 0 0 0
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67170 1 1 0 0 0
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38146 1 0 0 0 0
68171 1 0 0 0 0
59163 1 0 0 0 0
60164 1 0 0 0 0
83190 1 0 0 0 0
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79185 1 1 0 0 0
81188 1 0 0 0 0
100208 1 0 0 0 0
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103211 1 6 0 0 0
105213 1 6 0 0 0
106214 1 0 0 0 0
M END
3D MOL for NP0027020 (Maesabalide I)
RDKit 3D
216228 0 0 0 0 0 0 0 0999 V2000
6.1897 2.1852 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
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2112 1 6
103211 1 6
105213 1 6
106214 1 0
M END
3D SDF for NP0027020 (Maesabalide I)
Mrv1652306192120453D
216228 0 0 0 0 999 V2000
6.1897 2.1852 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 1.8579 1.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7262 2.3236 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.5499 2.5568 -2.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1717 1.9329 -3.5068 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.6222 4.1087 -4.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 4.9780 -5.5958 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.4441 4.1428 -6.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 4.2520 -6.1281 C 0 0 1 0 0 0 0 0 0 0 0 0
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102210 1 0 0 0 0
104212 1 0 0 0 0
108216 1 0 0 0 0
107215 1 1 0 0 0
4113 1 6 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
1111 1 0 0 0 0
2112 1 6 0 0 0
103211 1 6 0 0 0
105213 1 6 0 0 0
106214 1 0 0 0 0
M END
> <DATABASE_ID>
NP0027020
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]35O[C@]([H])(O[H])[C@]6([C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]6([H])OC(=O)C(\[H])=C(\[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(O[H])C([H])([H])[C@@]45C([H])([H])[H])C2(C([H])([H])[H])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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H108O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-21,32-33,36-42,44-61,64-69,77-79,81-91,95H,22-31H2,1-9H3,(H,92,93)/b21-20-/t32-,33-,36+,37+,38-,39+,40+,41+,42-,44-,45-,46-,47-,48+,49-,50+,51-,52+,53+,54-,55-,56-,57+,58+,59+,60-,61-,64+,65-,66+,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1
> <INCHI_KEY>
AFPMUEHLKHIPFM-VVVJEDETSA-N
> <FORMULA>
C76H108O32
> <MOLECULAR_WEIGHT>
1533.668
> <EXACT_MASS>
1532.682371318
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
157.485428739662
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18S,21R,22R,23S)-21-(benzoyloxy)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-{[(2Z)-3-phenylprop-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.70
> <JCHEM_LOGP>
1.9525712833333329
> <ALOGPS_LOGS>
-3.56
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.547927685223458
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554838755696
> <JCHEM_PKA_STRONGEST_BASIC>
-3.683397173237844
> <JCHEM_POLAR_SURFACE_AREA>
494.88000000000017
> <JCHEM_REFRACTIVITY>
364.2775999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.22e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18S,21R,22R,23S)-21-(benzoyloxy)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-{[(2Z)-3-phenylprop-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0027020 (Maesabalide I)
RDKit 3D
216228 0 0 0 0 0 0 0 0999 V2000
6.1897 2.1852 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1790 1.8579 1.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7262 2.3236 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 2.0235 -1.1080 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5499 2.5568 -2.2602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1717 1.9329 -3.5068 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4189 2.9406 -4.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6222 4.1087 -4.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 4.9780 -5.5958 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1333 5.3468 -5.9055 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4441 4.1428 -6.2613 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 4.2520 -6.1281 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3978 3.2345 -7.1027 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8015 3.5916 -8.4382 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 3.2294 -6.9976 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7596 1.8566 -7.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6005 -5.2137 6.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2263 0.1693 -3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4141 6.4750 -2.0333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1094 6.3734 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 6.2625 -6.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 7.5195 -6.6898 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4666 8.4658 -7.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0477 7.9935 -9.0973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 7.3162 -6.3723 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9009 6.8778 -7.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3759 6.2620 -5.2763 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7865 5.9963 -5.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7981 3.3238 -4.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6734 2.2180 -4.9597 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0943 2.7692 -5.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5250 1.1168 -3.8925 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2783 -0.0554 -4.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0487 0.7072 -3.7950 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8871 -0.3130 -2.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 2.7357 -0.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7418 4.1705 -0.9053 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 2.2444 0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6054 2.8632 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 2.5015 1.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1854 1.9457 2.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 3.2675 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1669 1.7537 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8746 1.7964 3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 0.7652 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7676 0.9395 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 1.6632 -3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.1650 3.5766 -5.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0027020 (Maesabalide I)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 6.190 2.185 2.353 0.00 0.00 C+0 HETATM 2 C UNK 0 5.179 1.858 1.259 0.00 0.00 C+0 HETATM 3 O UNK 0 5.726 2.324 0.020 0.00 0.00 O+0 HETATM 4 C UNK 0 4.894 2.023 -1.108 0.00 0.00 C+0 HETATM 5 O UNK 0 5.550 2.557 -2.260 0.00 0.00 O+0 HETATM 6 C UNK 0 5.172 1.933 -3.507 0.00 0.00 C+0 HETATM 7 C UNK 0 5.419 2.941 -4.657 0.00 0.00 C+0 HETATM 8 O UNK 0 4.622 4.109 -4.440 0.00 0.00 O+0 HETATM 9 C UNK 0 4.595 4.978 -5.596 0.00 0.00 C+0 HETATM 10 C UNK 0 3.133 5.347 -5.906 0.00 0.00 C+0 HETATM 11 O UNK 0 2.444 4.143 -6.261 0.00 0.00 O+0 HETATM 12 C UNK 0 1.005 4.252 -6.128 0.00 0.00 C+0 HETATM 13 C UNK 0 0.398 3.235 -7.103 0.00 0.00 C+0 HETATM 14 O UNK 0 0.802 3.592 -8.438 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.136 3.229 -6.998 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.760 1.857 -7.286 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.793 1.408 -6.808 0.00 0.00 O+0 HETATM 18 O UNK 0 -1.110 1.130 -8.219 0.00 0.00 O+0 HETATM 19 O UNK 0 -1.604 3.747 -5.742 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.817 3.324 -4.626 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.669 1.901 -4.628 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.018 1.275 -3.387 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.537 1.160 -3.269 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.969 0.454 -1.985 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.333 -0.954 -1.772 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.003 -1.917 -2.781 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.775 -0.814 -1.965 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.048 -2.132 -1.637 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.286 -2.545 -0.179 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.782 -2.678 0.235 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.307 -3.963 -0.480 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.576 -1.403 -0.261 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.061 -1.479 0.160 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.253 -1.656 1.668 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.469 -2.823 2.283 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.024 -4.062 1.782 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.942 -5.070 2.791 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.269 -5.486 3.032 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.262 -4.420 4.013 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.652 -2.946 3.815 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.046 -2.650 4.386 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.099 -2.874 5.927 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.523 -3.353 6.289 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.876 -1.522 6.639 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.000 -3.883 6.406 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.406 -4.497 7.652 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.847 -4.045 8.796 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.029 -3.145 8.896 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.360 -4.818 9.959 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.920 -4.455 11.240 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.364 -5.157 12.362 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.247 -6.225 12.212 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.688 -6.594 10.941 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.247 -5.893 9.816 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.773 -5.003 5.363 0.00 0.00 C+0 HETATM 56 O UNK 0 -2.814 -5.974 5.864 0.00 0.00 O+0 HETATM 57 C UNK 0 -3.317 -7.091 6.440 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.498 -7.356 6.610 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.268 -8.077 6.772 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.970 -7.901 7.063 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.243 -6.638 7.191 0.00 0.00 C+0 HETATM 62 C UNK 0 0.877 -6.401 6.387 0.00 0.00 C+0 HETATM 63 C UNK 0 1.601 -5.214 6.520 0.00 0.00 C+0 HETATM 64 C UNK 0 1.211 -4.260 7.459 0.00 0.00 C+0 HETATM 65 C UNK 0 0.104 -4.496 8.272 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.615 -5.686 8.146 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.719 -4.524 3.825 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.044 -3.767 4.825 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.215 -4.048 2.443 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.935 -2.779 1.871 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.246 -1.545 2.555 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.302 -0.110 -3.290 0.00 0.00 C+0 HETATM 73 C UNK 0 1.226 0.169 -3.216 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.514 -0.952 -4.563 0.00 0.00 C+0 HETATM 75 C UNK 0 0.590 3.960 -4.675 0.00 0.00 C+0 HETATM 76 O UNK 0 0.624 5.215 -3.962 0.00 0.00 O+0 HETATM 77 C UNK 0 1.108 5.080 -2.623 0.00 0.00 C+0 HETATM 78 O UNK 0 0.218 4.293 -1.834 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.568 5.029 -0.876 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.698 4.096 -0.434 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.169 2.959 0.255 0.00 0.00 O+0 HETATM 82 C UNK 0 -1.079 6.358 -1.449 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.866 6.155 -2.638 0.00 0.00 O+0 HETATM 84 C UNK 0 0.116 7.269 -1.807 0.00 0.00 C+0 HETATM 85 O UNK 0 -0.204 8.062 -2.960 0.00 0.00 O+0 HETATM 86 C UNK 0 1.414 6.475 -2.033 0.00 0.00 C+0 HETATM 87 O UNK 0 2.109 6.373 -0.776 0.00 0.00 O+0 HETATM 88 O UNK 0 3.059 6.263 -6.989 0.00 0.00 O+0 HETATM 89 C UNK 0 3.690 7.519 -6.690 0.00 0.00 C+0 HETATM 90 C UNK 0 3.467 8.466 -7.883 0.00 0.00 C+0 HETATM 91 O UNK 0 4.048 7.994 -9.097 0.00 0.00 O+0 HETATM 92 C UNK 0 5.183 7.316 -6.372 0.00 0.00 C+0 HETATM 93 O UNK 0 5.901 6.878 -7.542 0.00 0.00 O+0 HETATM 94 C UNK 0 5.376 6.262 -5.276 0.00 0.00 C+0 HETATM 95 O UNK 0 6.787 5.996 -5.179 0.00 0.00 O+0 HETATM 96 O UNK 0 6.798 3.324 -4.704 0.00 0.00 O+0 HETATM 97 C UNK 0 7.673 2.218 -4.960 0.00 0.00 C+0 HETATM 98 C UNK 0 9.094 2.769 -5.006 0.00 0.00 C+0 HETATM 99 C UNK 0 7.525 1.117 -3.893 0.00 0.00 C+0 HETATM 100 O UNK 0 8.278 -0.055 -4.227 0.00 0.00 O+0 HETATM 101 C UNK 0 6.049 0.707 -3.795 0.00 0.00 C+0 HETATM 102 O UNK 0 5.887 -0.313 -2.803 0.00 0.00 O+0 HETATM 103 C UNK 0 3.533 2.736 -0.942 0.00 0.00 C+0 HETATM 104 O UNK 0 3.742 4.170 -0.905 0.00 0.00 O+0 HETATM 105 C UNK 0 2.881 2.244 0.350 0.00 0.00 C+0 HETATM 106 O UNK 0 1.605 2.863 0.567 0.00 0.00 O+0 HETATM 107 C UNK 0 3.808 2.502 1.543 0.00 0.00 C+0 HETATM 108 O UNK 0 3.185 1.946 2.707 0.00 0.00 O+0 HETATM 109 H UNK 0 6.337 3.268 2.438 0.00 0.00 H+0 HETATM 110 H UNK 0 7.167 1.754 2.110 0.00 0.00 H+0 HETATM 111 H UNK 0 5.875 1.796 3.326 0.00 0.00 H+0 HETATM 112 H UNK 0 5.081 0.765 1.215 0.00 0.00 H+0 HETATM 113 H UNK 0 4.768 0.940 -1.174 0.00 0.00 H+0 HETATM 114 H UNK 0 4.111 1.663 -3.472 0.00 0.00 H+0 HETATM 115 H UNK 0 5.128 2.479 -5.610 0.00 0.00 H+0 HETATM 116 H UNK 0 5.039 4.476 -6.466 0.00 0.00 H+0 HETATM 117 H UNK 0 2.680 5.788 -5.013 0.00 0.00 H+0 HETATM 118 H UNK 0 0.704 5.263 -6.435 0.00 0.00 H+0 HETATM 119 H UNK 0 0.824 2.242 -6.913 0.00 0.00 H+0 HETATM 120 H UNK 0 1.731 3.889 -8.373 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.555 3.891 -7.767 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.666 0.329 -8.311 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.356 3.665 -3.739 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.646 1.896 -2.562 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.990 2.159 -3.284 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.951 0.664 -4.152 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.713 1.103 -1.139 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.063 0.381 -1.996 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.338 -1.407 -3.688 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.904 -2.383 -2.376 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.340 -2.715 -3.117 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.454 -0.116 -1.173 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.330 -2.934 -2.323 0.00 0.00 H+0 HETATM 134 H UNK 0 1.034 -2.015 -1.751 0.00 0.00 H+0 HETATM 135 H UNK 0 0.243 -3.486 0.014 0.00 0.00 H+0 HETATM 136 H UNK 0 0.219 -1.787 0.424 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.391 -4.067 -0.452 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.878 -4.881 -0.076 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.033 -3.996 -1.533 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.169 -0.558 0.309 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.583 -2.289 -0.358 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.584 -0.560 -0.121 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.986 -0.719 2.172 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.328 -1.804 1.827 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.387 -5.934 2.410 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.596 -5.772 2.163 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.987 -2.266 4.349 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.327 -1.613 4.160 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.801 -3.265 3.886 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.279 -2.664 5.896 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.671 -3.410 7.373 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.728 -4.343 5.870 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.969 -1.619 7.726 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.615 -0.778 6.319 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.882 -1.117 6.420 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.042 -3.369 6.551 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.231 -3.623 11.368 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.021 -4.870 13.353 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.593 -6.772 13.086 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.376 -7.427 10.824 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.603 -6.202 8.835 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.731 -5.511 5.226 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.661 -9.091 6.789 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.362 -8.782 7.261 0.00 0.00 H+0 HETATM 165 H UNK 0 1.193 -7.134 5.649 0.00 0.00 H+0 HETATM 166 H UNK 0 2.463 -5.028 5.885 0.00 0.00 H+0 HETATM 167 H UNK 0 1.765 -3.330 7.555 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.206 -3.752 9.003 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.463 -5.862 8.802 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.388 -5.565 3.933 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.008 -4.314 5.633 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.341 -4.899 1.774 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.133 -3.871 2.489 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.277 -1.588 3.645 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.699 -0.592 2.280 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.179 -1.488 2.327 0.00 0.00 H+0 HETATM 177 H UNK 0 1.815 -0.751 -3.280 0.00 0.00 H+0 HETATM 178 H UNK 0 1.489 0.675 -2.282 0.00 0.00 H+0 HETATM 179 H UNK 0 1.562 0.806 -4.043 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.006 -0.500 -5.424 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.104 -1.961 -4.450 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.563 -1.044 -4.845 0.00 0.00 H+0 HETATM 183 H UNK 0 1.325 3.275 -4.231 0.00 0.00 H+0 HETATM 184 H UNK 0 2.053 4.534 -2.674 0.00 0.00 H+0 HETATM 185 H UNK 0 0.065 5.215 0.001 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.391 4.603 0.244 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.258 3.717 -1.294 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.231 2.868 -0.027 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.721 6.878 -0.729 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.717 5.760 -2.380 0.00 0.00 H+0 HETATM 191 H UNK 0 0.280 7.969 -0.979 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.828 7.504 -3.475 0.00 0.00 H+0 HETATM 193 H UNK 0 2.067 7.025 -2.721 0.00 0.00 H+0 HETATM 194 H UNK 0 2.669 5.563 -0.790 0.00 0.00 H+0 HETATM 195 H UNK 0 3.186 7.952 -5.815 0.00 0.00 H+0 HETATM 196 H UNK 0 2.394 8.583 -8.071 0.00 0.00 H+0 HETATM 197 H UNK 0 3.889 9.453 -7.670 0.00 0.00 H+0 HETATM 198 H UNK 0 4.826 7.451 -8.846 0.00 0.00 H+0 HETATM 199 H UNK 0 5.642 8.264 -6.070 0.00 0.00 H+0 HETATM 200 H UNK 0 6.776 6.593 -7.198 0.00 0.00 H+0 HETATM 201 H UNK 0 5.056 6.660 -4.306 0.00 0.00 H+0 HETATM 202 H UNK 0 6.878 5.140 -4.704 0.00 0.00 H+0 HETATM 203 H UNK 0 7.444 1.811 -5.953 0.00 0.00 H+0 HETATM 204 H UNK 0 9.821 1.996 -5.271 0.00 0.00 H+0 HETATM 205 H UNK 0 9.165 3.577 -5.744 0.00 0.00 H+0 HETATM 206 H UNK 0 9.377 3.202 -4.040 0.00 0.00 H+0 HETATM 207 H UNK 0 7.873 1.462 -2.911 0.00 0.00 H+0 HETATM 208 H UNK 0 9.219 0.150 -4.074 0.00 0.00 H+0 HETATM 209 H UNK 0 5.734 0.247 -4.741 0.00 0.00 H+0 HETATM 210 H UNK 0 6.620 -0.942 -2.966 0.00 0.00 H+0 HETATM 211 H UNK 0 2.878 2.551 -1.797 0.00 0.00 H+0 HETATM 212 H UNK 0 4.623 4.303 -1.321 0.00 0.00 H+0 HETATM 213 H UNK 0 2.676 1.169 0.271 0.00 0.00 H+0 HETATM 214 H UNK 0 1.394 2.676 1.507 0.00 0.00 H+0 HETATM 215 H UNK 0 3.901 3.583 1.704 0.00 0.00 H+0 HETATM 216 H UNK 0 3.646 2.307 3.486 0.00 0.00 H+0 CONECT 1 2 109 110 111 CONECT 2 3 107 1 112 CONECT 3 4 2 CONECT 4 103 3 5 113 CONECT 5 4 6 CONECT 6 101 7 5 114 CONECT 7 6 96 8 115 CONECT 8 9 7 CONECT 9 8 94 10 116 CONECT 10 9 88 11 117 CONECT 11 12 10 CONECT 12 75 13 11 118 CONECT 13 12 15 14 119 CONECT 14 13 120 CONECT 15 13 19 16 121 CONECT 16 18 17 15 CONECT 17 16 CONECT 18 16 122 CONECT 19 15 20 CONECT 20 75 19 21 123 CONECT 21 22 20 CONECT 22 23 72 21 124 CONECT 23 22 24 125 126 CONECT 24 25 23 127 128 CONECT 25 24 27 26 32 CONECT 26 25 129 130 131 CONECT 27 72 25 28 132 CONECT 28 27 29 133 134 CONECT 29 28 30 135 136 CONECT 30 31 70 29 32 CONECT 31 30 137 138 139 CONECT 32 140 33 25 30 CONECT 33 32 34 141 142 CONECT 34 35 33 143 144 CONECT 35 70 34 40 36 CONECT 36 35 37 CONECT 37 39 36 38 145 CONECT 38 37 146 CONECT 39 67 40 55 37 CONECT 40 35 39 41 147 CONECT 41 40 42 148 149 CONECT 42 45 41 43 44 CONECT 43 42 150 151 152 CONECT 44 42 153 154 155 CONECT 45 55 42 46 156 CONECT 46 45 47 CONECT 47 46 49 48 CONECT 48 47 CONECT 49 47 54 50 CONECT 50 49 51 157 CONECT 51 52 50 158 CONECT 52 51 53 159 CONECT 53 52 54 160 CONECT 54 53 49 161 CONECT 55 39 45 56 162 CONECT 56 55 57 CONECT 57 56 59 58 CONECT 58 57 CONECT 59 57 60 163 CONECT 60 59 61 164 CONECT 61 60 62 66 CONECT 62 63 61 165 CONECT 63 62 64 166 CONECT 64 65 63 167 CONECT 65 66 64 168 CONECT 66 61 65 169 CONECT 67 69 39 68 170 CONECT 68 67 171 CONECT 69 70 67 172 173 CONECT 70 35 30 69 71 CONECT 71 70 174 175 176 CONECT 72 27 22 73 74 CONECT 73 72 177 178 179 CONECT 74 72 180 181 182 CONECT 75 20 12 76 183 CONECT 76 75 77 CONECT 77 86 78 76 184 CONECT 78 79 77 CONECT 79 82 78 80 185 CONECT 80 81 79 186 187 CONECT 81 80 188 CONECT 82 84 79 83 189 CONECT 83 82 190 CONECT 84 86 82 85 191 CONECT 85 84 192 CONECT 86 77 84 87 193 CONECT 87 86 194 CONECT 88 10 89 CONECT 89 88 92 90 195 CONECT 90 91 89 196 197 CONECT 91 90 198 CONECT 92 89 94 93 199 CONECT 93 92 200 CONECT 94 9 92 95 201 CONECT 95 94 202 CONECT 96 7 97 CONECT 97 96 99 98 203 CONECT 98 97 204 205 206 CONECT 99 101 97 100 207 CONECT 100 99 208 CONECT 101 99 6 102 209 CONECT 102 101 210 CONECT 103 105 4 104 211 CONECT 104 103 212 CONECT 105 107 103 106 213 CONECT 106 105 214 CONECT 107 105 2 108 215 CONECT 108 107 216 CONECT 109 1 CONECT 110 1 CONECT 111 1 CONECT 112 2 CONECT 113 4 CONECT 114 6 CONECT 115 7 CONECT 116 9 CONECT 117 10 CONECT 118 12 CONECT 119 13 CONECT 120 14 CONECT 121 15 CONECT 122 18 CONECT 123 20 CONECT 124 22 CONECT 125 23 CONECT 126 23 CONECT 127 24 CONECT 128 24 CONECT 129 26 CONECT 130 26 CONECT 131 26 CONECT 132 27 CONECT 133 28 CONECT 134 28 CONECT 135 29 CONECT 136 29 CONECT 137 31 CONECT 138 31 CONECT 139 31 CONECT 140 32 CONECT 141 33 CONECT 142 33 CONECT 143 34 CONECT 144 34 CONECT 145 37 CONECT 146 38 CONECT 147 40 CONECT 148 41 CONECT 149 41 CONECT 150 43 CONECT 151 43 CONECT 152 43 CONECT 153 44 CONECT 154 44 CONECT 155 44 CONECT 156 45 CONECT 157 50 CONECT 158 51 CONECT 159 52 CONECT 160 53 CONECT 161 54 CONECT 162 55 CONECT 163 59 CONECT 164 60 CONECT 165 62 CONECT 166 63 CONECT 167 64 CONECT 168 65 CONECT 169 66 CONECT 170 67 CONECT 171 68 CONECT 172 69 CONECT 173 69 CONECT 174 71 CONECT 175 71 CONECT 176 71 CONECT 177 73 CONECT 178 73 CONECT 179 73 CONECT 180 74 CONECT 181 74 CONECT 182 74 CONECT 183 75 CONECT 184 77 CONECT 185 79 CONECT 186 80 CONECT 187 80 CONECT 188 81 CONECT 189 82 CONECT 190 83 CONECT 191 84 CONECT 192 85 CONECT 193 86 CONECT 194 87 CONECT 195 89 CONECT 196 90 CONECT 197 90 CONECT 198 91 CONECT 199 92 CONECT 200 93 CONECT 201 94 CONECT 202 95 CONECT 203 97 CONECT 204 98 CONECT 205 98 CONECT 206 98 CONECT 207 99 CONECT 208 100 CONECT 209 101 CONECT 210 102 CONECT 211 103 CONECT 212 104 CONECT 213 105 CONECT 214 106 CONECT 215 107 CONECT 216 108 MASTER 0 0 0 0 0 0 0 0 216 0 456 0 END SMILES for NP0027020 (Maesabalide I)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]35O[C@]([H])(O[H])[C@]6([C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]6([H])OC(=O)C(\[H])=C(\[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(O[H])C([H])([H])[C@@]45C([H])([H])[H])C2(C([H])([H])[H])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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0027020 (Maesabalide I)InChI=1S/C76H108O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-21,32-33,36-42,44-61,64-69,77-79,81-91,95H,22-31H2,1-9H3,(H,92,93)/b21-20-/t32-,33-,36+,37+,38-,39+,40+,41+,42-,44-,45-,46-,47-,48+,49-,50+,51-,52+,53+,54-,55-,56-,57+,58+,59+,60-,61-,64+,65-,66+,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1 3D Structure for NP0027020 (Maesabalide I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H108O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1533.6680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1532.68237 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18S,21R,22R,23S)-21-(benzoyloxy)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-{[(2Z)-3-phenylprop-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18S,21R,22R,23S)-21-(benzoyloxy)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-{[(2Z)-3-phenylprop-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]35O[C@]([H])(O[H])[C@]6([C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]6([H])OC(=O)C(\[H])=C(\[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]([H])(O[H])C([H])([H])[C@@]45C([H])([H])[H])C2(C([H])([H])[H])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[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H108O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-21,32-33,36-42,44-61,64-69,77-79,81-91,95H,22-31H2,1-9H3,(H,92,93)/b21-20-/t32-,33-,36+,37+,38-,39+,40+,41+,42-,44-,45-,46-,47-,48+,49-,50+,51-,52+,53+,54-,55-,56-,57+,58+,59+,60-,61-,64+,65-,66+,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AFPMUEHLKHIPFM-VVVJEDETSA-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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