Showing NP-Card for theonezolide A (NP0038377)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:05:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:11:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0038377 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | theonezolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | theonezolide A is found in Theonella sp. theonezolide A was first documented in 1993 (Kobayashi, J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0038377 (theonezolide A)
Mrv1652306202123053D
247250 0 0 0 0 999 V2000
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M END
3D MOL for NP0038377 (theonezolide A)
RDKit 3D
247250 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0038377 (theonezolide A)
Mrv1652306202123053D
247250 0 0 0 0 999 V2000
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-1.5532 -3.0108 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 -4.2678 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
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31149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0038377
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C(\[H])=C(\C(=O)N([H])[C@]1([H])[C@@]([H])(OC(=O)C2=C([H])OC(=N2)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]1([H])O[C@]([H])(C2=C([H])SC(=N2)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H140N4O22S2/c1-50-33-36-64(91)41-59(86)25-17-24-57(84)23-16-15-21-52(3)77(105-107(98,99)100)76(56(7)103-79(97)69-48-102-74(81-69)31-20-30-60(87)40-58(85)26-19-29-63(90)45-68(101-8)37-34-50)83-78(96)54(5)39-53(4)71(95)46-66(93)43-62(89)28-18-27-61(88)42-65(92)44-67(94)47-73-51(2)35-38-72(104-73)70-49-106-75(82-70)32-14-12-10-9-11-13-22-55(6)80/h34,37,39,48-53,55-68,71-73,76-77,84-95H,9-33,35-36,38,40-47,80H2,1-8H3,(H,83,96)(H,98,99,100)/b37-34-,54-39+/t50-,51-,52+,53-,55-,56+,57+,58+,59-,60+,61-,62-,63+,64+,65-,66+,67-,68+,71-,72+,73+,76-,77+/m1/s1
> <INCHI_KEY>
MMSGOWXOEFXAOS-JTUYBOBRSA-N
> <FORMULA>
C79H140N4O22S2
> <MOLECULAR_WEIGHT>
1562.12
> <EXACT_MASS>
1560.940064512
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
247
> <JCHEM_AVERAGE_POLARIZABILITY>
171.3685916100683
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(4S,5R,6S,7S,12S,16R,18S,21R,22Z,24R,26S,30S,32S)-5-[(2E,4R,5R,7S,9R,13R,15R,17R)-18-[(2S,3R,6S)-6-{2-[(9R)-9-aminodecyl]-1,3-thiazol-4-yl}-3-methyloxan-2-yl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyloctadec-2-enamido]-12,16,18,26,30,32-hexahydroxy-24-methoxy-4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl]oxidanesulfonic acid
> <JCHEM_LOGP>
5.38933396107166
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.621459118170538
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8588509743324728
> <JCHEM_PKA_STRONGEST_BASIC>
10.43057600628455
> <JCHEM_POLAR_SURFACE_AREA>
445.15999999999997
> <JCHEM_REFRACTIVITY>
412.9615999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(4S,5R,6S,7S,12S,16R,18S,21R,22Z,24R,26S,30S,32S)-5-[(2E,4R,5R,7S,9R,13R,15R,17R)-18-[(2S,3R,6S)-6-{2-[(9R)-9-aminodecyl]-1,3-thiazol-4-yl}-3-methyloxan-2-yl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyloctadec-2-enamido]-12,16,18,26,30,32-hexahydroxy-24-methoxy-4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0038377 (theonezolide A)
RDKit 3D
247250 0 0 0 0 0 0 0 0999 V2000
-2.4942 -2.9840 3.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1155 -6.6845 2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -6.1728 3.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 -5.5369 4.6086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1690 -5.2418 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1914 -5.0296 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5349 -5.0475 0.3328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 -3.5724 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 -2.7433 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 -2.6757 -0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 -1.2868 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 -1.0541 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4951 -1.5844 -3.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2446 -0.9551 -3.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5247 4.9083 -4.0540 S 0 0 0 0 0 6 0 0 0 0 0 0
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-5.8638 6.3323 -3.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5722 2.9501 -1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2903 3.4790 -0.9759 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9335 4.7986 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 5.6755 -1.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4563 3.4313 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 3.6127 2.6649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 2.2404 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1834 0.8702 1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3038 -0.1100 0.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 0.7337 2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -0.6979 2.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 -1.4269 3.3543 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 -0.6749 3.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5858 -2.0602 3.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8747 -2.0279 4.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -1.7080 3.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9989 -0.5352 2.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3992 -1.5461 4.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2999 -0.6186 5.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6029 -0.5997 6.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8322 0.8170 5.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7157 1.6751 6.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0226 1.8223 7.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1326 3.0838 6.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6128 3.0865 6.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 2.7065 4.8821 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 3.7423 3.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4759 3.3024 2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 2.8891 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7675 2.4449 0.5299 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 2.7784 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 2.4283 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 3.6527 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 3.1973 -2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 4.3608 -3.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4410 3.9213 -4.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 2.9729 -5.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 2.3850 -6.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5094 1.4095 -7.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 0.6767 -8.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 -0.2010 -9.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 -0.1767 -7.6397 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 3.2687 1.5206 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 5.0880 4.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2830 5.5595 5.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9404 4.4129 6.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 4.2409 6.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0001 1.7247 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4259 2.1633 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8628 0.8359 -0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 -0.4217 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 -0.8089 0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0144 -1.2739 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3778 -2.5409 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2670 -3.0400 -1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3964 -2.0469 -2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6848 -0.9658 -1.8036 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2514 -2.3479 -3.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5740 -1.9469 -4.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0038377 (theonezolide A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -2.494 -2.984 3.626 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.465 -4.283 3.040 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.237 -4.541 2.341 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.996 -6.022 2.470 0.00 0.00 C+0 HETATM 5 C UNK 0 0.116 -6.684 2.834 0.00 0.00 C+0 HETATM 6 C UNK 0 1.484 -6.173 3.215 0.00 0.00 C+0 HETATM 7 C UNK 0 1.461 -5.537 4.609 0.00 0.00 C+0 HETATM 8 C UNK 0 2.169 -5.242 2.197 0.00 0.00 C+0 HETATM 9 C UNK 0 2.290 -5.844 0.788 0.00 0.00 C+0 HETATM 10 C UNK 0 3.191 -5.030 -0.157 0.00 0.00 C+0 HETATM 11 O UNK 0 4.535 -5.048 0.333 0.00 0.00 O+0 HETATM 12 C UNK 0 2.730 -3.572 -0.328 0.00 0.00 C+0 HETATM 13 C UNK 0 3.636 -2.743 -1.252 0.00 0.00 C+0 HETATM 14 O UNK 0 4.961 -2.676 -0.714 0.00 0.00 O+0 HETATM 15 C UNK 0 3.179 -1.287 -1.395 0.00 0.00 C+0 HETATM 16 C UNK 0 1.756 -1.054 -1.898 0.00 0.00 C+0 HETATM 17 C UNK 0 1.495 -1.584 -3.308 0.00 0.00 C+0 HETATM 18 C UNK 0 0.245 -0.955 -3.941 0.00 0.00 C+0 HETATM 19 O UNK 0 0.164 -1.371 -5.308 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.066 -1.332 -3.234 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.238 -0.437 -3.662 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.215 0.919 -2.947 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.155 1.964 -3.560 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.649 1.569 -3.535 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.079 1.220 -4.974 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.598 2.674 -2.989 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.318 3.881 -3.704 0.00 0.00 O+0 HETATM 28 S UNK 0 -6.525 4.908 -4.054 0.00 0.00 S+0 HETATM 29 O UNK 0 -6.747 4.856 -5.481 0.00 0.00 O+0 HETATM 30 O UNK 0 -7.608 4.697 -3.118 0.00 0.00 O+0 HETATM 31 O UNK 0 -5.864 6.332 -3.701 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.572 2.950 -1.446 0.00 0.00 C+0 HETATM 33 N UNK 0 -4.290 3.479 -0.976 0.00 0.00 N+0 HETATM 34 C UNK 0 -3.934 4.799 -1.069 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.634 5.676 -1.563 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.546 5.073 -0.593 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.695 5.824 -1.567 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.209 4.656 0.643 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.853 4.760 1.305 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.873 5.925 2.302 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.456 3.431 2.007 0.00 0.00 C+0 HETATM 42 O UNK 0 0.796 3.613 2.665 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.392 2.240 1.037 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.183 0.870 1.703 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.304 -0.110 0.669 0.00 0.00 O+0 HETATM 46 C UNK 0 1.172 0.734 2.403 0.00 0.00 C+0 HETATM 47 C UNK 0 1.644 -0.698 2.667 0.00 0.00 C+0 HETATM 48 O UNK 0 0.629 -1.427 3.354 0.00 0.00 O+0 HETATM 49 C UNK 0 2.946 -0.675 3.480 0.00 0.00 C+0 HETATM 50 C UNK 0 3.586 -2.060 3.623 0.00 0.00 C+0 HETATM 51 C UNK 0 4.875 -2.028 4.456 0.00 0.00 C+0 HETATM 52 C UNK 0 6.148 -1.708 3.656 0.00 0.00 C+0 HETATM 53 O UNK 0 5.999 -0.535 2.867 0.00 0.00 O+0 HETATM 54 C UNK 0 7.399 -1.546 4.530 0.00 0.00 C+0 HETATM 55 C UNK 0 7.300 -0.619 5.753 0.00 0.00 C+0 HETATM 56 O UNK 0 8.603 -0.600 6.351 0.00 0.00 O+0 HETATM 57 C UNK 0 6.832 0.817 5.445 0.00 0.00 C+0 HETATM 58 C UNK 0 6.716 1.675 6.715 0.00 0.00 C+0 HETATM 59 O UNK 0 8.023 1.822 7.290 0.00 0.00 O+0 HETATM 60 C UNK 0 6.133 3.084 6.498 0.00 0.00 C+0 HETATM 61 C UNK 0 4.613 3.087 6.233 0.00 0.00 C+0 HETATM 62 O UNK 0 4.359 2.707 4.882 0.00 0.00 O+0 HETATM 63 C UNK 0 4.065 3.742 3.933 0.00 0.00 C+0 HETATM 64 C UNK 0 4.476 3.302 2.549 0.00 0.00 C+0 HETATM 65 C UNK 0 5.743 2.889 2.177 0.00 0.00 C+0 HETATM 66 S UNK 0 5.768 2.445 0.530 0.00 0.00 S+0 HETATM 67 C UNK 0 4.086 2.778 0.429 0.00 0.00 C+0 HETATM 68 C UNK 0 3.337 2.428 -0.816 0.00 0.00 C+0 HETATM 69 C UNK 0 2.803 3.653 -1.556 0.00 0.00 C+0 HETATM 70 C UNK 0 1.938 3.197 -2.733 0.00 0.00 C+0 HETATM 71 C UNK 0 1.470 4.361 -3.607 0.00 0.00 C+0 HETATM 72 C UNK 0 0.441 3.921 -4.656 0.00 0.00 C+0 HETATM 73 C UNK 0 1.017 2.973 -5.710 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.082 2.385 -6.599 0.00 0.00 C+0 HETATM 75 C UNK 0 0.509 1.410 -7.622 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.550 0.677 -8.464 0.00 0.00 C+0 HETATM 77 C UNK 0 0.124 -0.201 -9.517 0.00 0.00 C+0 HETATM 78 N UNK 0 -1.410 -0.177 -7.640 0.00 0.00 N+0 HETATM 79 N UNK 0 3.531 3.269 1.521 0.00 0.00 N+0 HETATM 80 C UNK 0 4.693 5.088 4.292 0.00 0.00 C+0 HETATM 81 C UNK 0 4.283 5.559 5.683 0.00 0.00 C+0 HETATM 82 C UNK 0 3.940 4.413 6.641 0.00 0.00 C+0 HETATM 83 C UNK 0 2.419 4.241 6.773 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.000 1.725 -0.595 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.426 2.163 0.810 0.00 0.00 C+0 HETATM 86 O UNK 0 -4.863 0.836 -0.466 0.00 0.00 O+0 HETATM 87 C UNK 0 -5.044 -0.422 0.048 0.00 0.00 C+0 HETATM 88 O UNK 0 -4.348 -0.809 0.983 0.00 0.00 O+0 HETATM 89 C UNK 0 -6.014 -1.274 -0.628 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.378 -2.541 -0.231 0.00 0.00 C+0 HETATM 91 O UNK 0 -7.267 -3.040 -1.132 0.00 0.00 O+0 HETATM 92 C UNK 0 -7.396 -2.047 -2.062 0.00 0.00 C+0 HETATM 93 N UNK 0 -6.685 -0.966 -1.804 0.00 0.00 N+0 HETATM 94 C UNK 0 -8.251 -2.348 -3.245 0.00 0.00 C+0 HETATM 95 C UNK 0 -7.574 -1.947 -4.563 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.252 -2.684 -4.835 0.00 0.00 C+0 HETATM 97 C UNK 0 -6.409 -3.973 -5.646 0.00 0.00 C+0 HETATM 98 O UNK 0 -7.460 -4.766 -5.101 0.00 0.00 O+0 HETATM 99 C UNK 0 -5.117 -4.805 -5.736 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.691 -5.469 -4.415 0.00 0.00 C+0 HETATM 101 O UNK 0 -4.133 -6.749 -4.743 0.00 0.00 O+0 HETATM 102 C UNK 0 -3.621 -4.679 -3.644 0.00 0.00 C+0 HETATM 103 C UNK 0 -3.564 -5.125 -2.178 0.00 0.00 C+0 HETATM 104 C UNK 0 -2.539 -4.324 -1.368 0.00 0.00 C+0 HETATM 105 C UNK 0 -2.514 -4.774 0.100 0.00 0.00 C+0 HETATM 106 O UNK 0 -3.776 -4.458 0.683 0.00 0.00 O+0 HETATM 107 C UNK 0 -1.371 -4.092 0.872 0.00 0.00 C+0 HETATM 108 H UNK 0 -2.360 -2.207 2.869 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.471 -2.845 4.097 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.723 -2.900 4.398 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.426 -3.984 2.817 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.877 -6.635 2.274 0.00 0.00 H+0 HETATM 113 H UNK 0 0.026 -7.771 2.893 0.00 0.00 H+0 HETATM 114 H UNK 0 2.125 -7.063 3.294 0.00 0.00 H+0 HETATM 115 H UNK 0 1.019 -6.217 5.345 0.00 0.00 H+0 HETATM 116 H UNK 0 2.479 -5.306 4.943 0.00 0.00 H+0 HETATM 117 H UNK 0 0.888 -4.605 4.624 0.00 0.00 H+0 HETATM 118 H UNK 0 3.175 -5.013 2.572 0.00 0.00 H+0 HETATM 119 H UNK 0 1.638 -4.287 2.147 0.00 0.00 H+0 HETATM 120 H UNK 0 2.706 -6.855 0.878 0.00 0.00 H+0 HETATM 121 H UNK 0 1.297 -5.942 0.336 0.00 0.00 H+0 HETATM 122 H UNK 0 3.203 -5.516 -1.139 0.00 0.00 H+0 HETATM 123 H UNK 0 4.787 -5.982 0.456 0.00 0.00 H+0 HETATM 124 H UNK 0 1.702 -3.575 -0.703 0.00 0.00 H+0 HETATM 125 H UNK 0 2.736 -3.082 0.650 0.00 0.00 H+0 HETATM 126 H UNK 0 3.702 -3.217 -2.237 0.00 0.00 H+0 HETATM 127 H UNK 0 5.152 -3.554 -0.319 0.00 0.00 H+0 HETATM 128 H UNK 0 3.285 -0.789 -0.421 0.00 0.00 H+0 HETATM 129 H UNK 0 3.884 -0.762 -2.054 0.00 0.00 H+0 HETATM 130 H UNK 0 1.573 0.027 -1.885 0.00 0.00 H+0 HETATM 131 H UNK 0 1.041 -1.492 -1.195 0.00 0.00 H+0 HETATM 132 H UNK 0 1.402 -2.677 -3.294 0.00 0.00 H+0 HETATM 133 H UNK 0 2.356 -1.366 -3.953 0.00 0.00 H+0 HETATM 134 H UNK 0 0.375 0.131 -3.957 0.00 0.00 H+0 HETATM 135 H UNK 0 0.114 -2.343 -5.320 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.967 -1.282 -2.145 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.320 -2.367 -3.491 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.226 -0.298 -4.747 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.174 -0.954 -3.416 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.464 0.775 -1.889 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.203 1.336 -2.966 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.984 2.903 -3.030 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.828 2.161 -4.588 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.793 0.666 -2.938 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.507 0.370 -5.359 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.928 2.064 -5.656 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.138 0.952 -5.012 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.621 2.352 -3.230 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.417 6.244 -2.819 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.302 3.746 -1.260 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.608 2.802 -0.650 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.700 6.052 -1.179 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.163 6.779 -1.829 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.570 5.241 -2.485 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.976 4.185 1.261 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.074 4.983 0.566 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.579 5.740 3.120 0.00 0.00 H+0 HETATM 158 H UNK 0 0.117 6.087 2.742 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.166 6.859 1.809 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.192 3.208 2.790 0.00 0.00 H+0 HETATM 161 H UNK 0 1.520 3.608 2.003 0.00 0.00 H+0 HETATM 162 H UNK 0 0.405 2.404 0.302 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.319 2.179 0.452 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.995 0.689 2.418 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.454 -0.958 1.129 0.00 0.00 H+0 HETATM 166 H UNK 0 1.939 1.216 1.791 0.00 0.00 H+0 HETATM 167 H UNK 0 1.123 1.273 3.356 0.00 0.00 H+0 HETATM 168 H UNK 0 1.820 -1.205 1.713 0.00 0.00 H+0 HETATM 169 H UNK 0 0.590 -1.071 4.261 0.00 0.00 H+0 HETATM 170 H UNK 0 2.740 -0.280 4.483 0.00 0.00 H+0 HETATM 171 H UNK 0 3.647 0.014 3.001 0.00 0.00 H+0 HETATM 172 H UNK 0 2.871 -2.721 4.127 0.00 0.00 H+0 HETATM 173 H UNK 0 3.787 -2.494 2.639 0.00 0.00 H+0 HETATM 174 H UNK 0 5.012 -3.010 4.926 0.00 0.00 H+0 HETATM 175 H UNK 0 4.731 -1.310 5.270 0.00 0.00 H+0 HETATM 176 H UNK 0 6.340 -2.533 2.957 0.00 0.00 H+0 HETATM 177 H UNK 0 5.619 -0.803 2.010 0.00 0.00 H+0 HETATM 178 H UNK 0 7.704 -2.538 4.890 0.00 0.00 H+0 HETATM 179 H UNK 0 8.229 -1.196 3.900 0.00 0.00 H+0 HETATM 180 H UNK 0 6.628 -1.070 6.492 0.00 0.00 H+0 HETATM 181 H UNK 0 8.586 0.089 7.048 0.00 0.00 H+0 HETATM 182 H UNK 0 7.553 1.284 4.763 0.00 0.00 H+0 HETATM 183 H UNK 0 5.861 0.781 4.952 0.00 0.00 H+0 HETATM 184 H UNK 0 6.111 1.147 7.461 0.00 0.00 H+0 HETATM 185 H UNK 0 8.562 2.336 6.660 0.00 0.00 H+0 HETATM 186 H UNK 0 6.683 3.567 5.684 0.00 0.00 H+0 HETATM 187 H UNK 0 6.346 3.671 7.401 0.00 0.00 H+0 HETATM 188 H UNK 0 4.178 2.293 6.854 0.00 0.00 H+0 HETATM 189 H UNK 0 2.978 3.859 3.926 0.00 0.00 H+0 HETATM 190 H UNK 0 6.627 2.811 2.792 0.00 0.00 H+0 HETATM 191 H UNK 0 2.502 1.780 -0.529 0.00 0.00 H+0 HETATM 192 H UNK 0 3.963 1.837 -1.495 0.00 0.00 H+0 HETATM 193 H UNK 0 2.209 4.281 -0.882 0.00 0.00 H+0 HETATM 194 H UNK 0 3.640 4.265 -1.915 0.00 0.00 H+0 HETATM 195 H UNK 0 2.515 2.490 -3.338 0.00 0.00 H+0 HETATM 196 H UNK 0 1.066 2.655 -2.347 0.00 0.00 H+0 HETATM 197 H UNK 0 2.331 4.827 -4.101 0.00 0.00 H+0 HETATM 198 H UNK 0 1.012 5.129 -2.973 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.406 3.446 -4.147 0.00 0.00 H+0 HETATM 200 H UNK 0 0.045 4.813 -5.157 0.00 0.00 H+0 HETATM 201 H UNK 0 1.547 2.143 -5.231 0.00 0.00 H+0 HETATM 202 H UNK 0 1.750 3.510 -6.324 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.806 1.869 -5.960 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.617 3.188 -7.118 0.00 0.00 H+0 HETATM 205 H UNK 0 1.176 1.968 -8.293 0.00 0.00 H+0 HETATM 206 H UNK 0 1.140 0.674 -7.105 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.180 1.412 -8.978 0.00 0.00 H+0 HETATM 208 H UNK 0 0.747 0.405 -10.184 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.621 -0.713 -10.137 0.00 0.00 H+0 HETATM 210 H UNK 0 0.764 -0.963 -9.058 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.822 -0.680 -6.961 0.00 0.00 H+0 HETATM 212 H UNK 0 -2.012 0.410 -7.065 0.00 0.00 H+0 HETATM 213 H UNK 0 5.787 5.011 4.260 0.00 0.00 H+0 HETATM 214 H UNK 0 4.428 5.853 3.552 0.00 0.00 H+0 HETATM 215 H UNK 0 3.438 6.254 5.600 0.00 0.00 H+0 HETATM 216 H UNK 0 5.109 6.149 6.101 0.00 0.00 H+0 HETATM 217 H UNK 0 4.290 4.694 7.644 0.00 0.00 H+0 HETATM 218 H UNK 0 1.941 3.967 5.830 0.00 0.00 H+0 HETATM 219 H UNK 0 2.184 3.461 7.505 0.00 0.00 H+0 HETATM 220 H UNK 0 1.957 5.169 7.125 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.851 1.241 -1.079 0.00 0.00 H+0 HETATM 222 H UNK 0 -7.239 2.895 0.768 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.774 1.304 1.393 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.586 2.598 1.363 0.00 0.00 H+0 HETATM 225 H UNK 0 -6.103 -3.189 0.589 0.00 0.00 H+0 HETATM 226 H UNK 0 -9.188 -1.787 -3.143 0.00 0.00 H+0 HETATM 227 H UNK 0 -8.519 -3.409 -3.256 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.367 -0.872 -4.524 0.00 0.00 H+0 HETATM 229 H UNK 0 -8.271 -2.095 -5.396 0.00 0.00 H+0 HETATM 230 H UNK 0 -5.578 -2.016 -5.385 0.00 0.00 H+0 HETATM 231 H UNK 0 -5.769 -2.896 -3.881 0.00 0.00 H+0 HETATM 232 H UNK 0 -6.715 -3.698 -6.663 0.00 0.00 H+0 HETATM 233 H UNK 0 -7.542 -5.561 -5.659 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.296 -5.599 -6.475 0.00 0.00 H+0 HETATM 235 H UNK 0 -4.302 -4.194 -6.142 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.566 -5.656 -3.784 0.00 0.00 H+0 HETATM 237 H UNK 0 -4.080 -7.261 -3.918 0.00 0.00 H+0 HETATM 238 H UNK 0 -3.819 -3.604 -3.675 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.637 -4.837 -4.103 0.00 0.00 H+0 HETATM 240 H UNK 0 -4.558 -5.007 -1.730 0.00 0.00 H+0 HETATM 241 H UNK 0 -3.311 -6.191 -2.123 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.546 -4.450 -1.815 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.800 -3.260 -1.420 0.00 0.00 H+0 HETATM 244 H UNK 0 -2.395 -5.862 0.130 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.665 -4.528 1.655 0.00 0.00 H+0 HETATM 246 H UNK 0 -1.553 -3.011 0.858 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.424 -4.268 0.352 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 3 1 CONECT 3 2 107 4 111 CONECT 4 3 5 112 CONECT 5 6 4 113 CONECT 6 5 8 7 114 CONECT 7 6 115 116 117 CONECT 8 6 9 118 119 CONECT 9 8 10 120 121 CONECT 10 9 12 11 122 CONECT 11 10 123 CONECT 12 10 13 124 125 CONECT 13 12 15 14 126 CONECT 14 13 127 CONECT 15 13 16 128 129 CONECT 16 15 17 130 131 CONECT 17 16 18 132 133 CONECT 18 17 20 19 134 CONECT 19 18 135 CONECT 20 18 21 136 137 CONECT 21 22 20 138 139 CONECT 22 21 23 140 141 CONECT 23 22 24 142 143 CONECT 24 23 26 25 144 CONECT 25 24 145 146 147 CONECT 26 24 32 27 148 CONECT 27 26 28 CONECT 28 27 31 29 30 CONECT 29 28 CONECT 30 28 CONECT 31 28 149 CONECT 32 26 84 33 150 CONECT 33 32 34 151 CONECT 34 35 33 36 CONECT 35 34 CONECT 36 37 38 34 CONECT 37 36 152 153 154 CONECT 38 36 39 155 CONECT 39 38 40 41 156 CONECT 40 39 157 158 159 CONECT 41 39 42 43 160 CONECT 42 41 161 CONECT 43 41 44 162 163 CONECT 44 43 45 46 164 CONECT 45 44 165 CONECT 46 44 47 166 167 CONECT 47 46 49 48 168 CONECT 48 47 169 CONECT 49 47 50 170 171 CONECT 50 49 51 172 173 CONECT 51 50 52 174 175 CONECT 52 51 53 54 176 CONECT 53 52 177 CONECT 54 52 55 178 179 CONECT 55 54 57 56 180 CONECT 56 55 181 CONECT 57 55 58 182 183 CONECT 58 57 60 59 184 CONECT 59 58 185 CONECT 60 58 61 186 187 CONECT 61 60 82 62 188 CONECT 62 61 63 CONECT 63 80 62 64 189 CONECT 64 63 65 79 CONECT 65 66 64 190 CONECT 66 67 65 CONECT 67 79 66 68 CONECT 68 67 69 191 192 CONECT 69 68 70 193 194 CONECT 70 69 71 195 196 CONECT 71 70 72 197 198 CONECT 72 71 73 199 200 CONECT 73 72 74 201 202 CONECT 74 73 75 203 204 CONECT 75 74 76 205 206 CONECT 76 75 78 77 207 CONECT 77 76 208 209 210 CONECT 78 76 211 212 CONECT 79 67 64 CONECT 80 81 63 213 214 CONECT 81 82 80 215 216 CONECT 82 61 81 83 217 CONECT 83 82 218 219 220 CONECT 84 32 85 86 221 CONECT 85 84 222 223 224 CONECT 86 84 87 CONECT 87 86 89 88 CONECT 88 87 CONECT 89 87 93 90 CONECT 90 91 89 225 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 89 CONECT 94 92 95 226 227 CONECT 95 94 96 228 229 CONECT 96 95 97 230 231 CONECT 97 96 98 99 232 CONECT 98 97 233 CONECT 99 97 100 234 235 CONECT 100 102 99 101 236 CONECT 101 100 237 CONECT 102 100 103 238 239 CONECT 103 104 102 240 241 CONECT 104 105 103 242 243 CONECT 105 107 104 106 244 CONECT 106 105 245 CONECT 107 3 105 246 247 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 3 CONECT 112 4 CONECT 113 5 CONECT 114 6 CONECT 115 7 CONECT 116 7 CONECT 117 7 CONECT 118 8 CONECT 119 8 CONECT 120 9 CONECT 121 9 CONECT 122 10 CONECT 123 11 CONECT 124 12 CONECT 125 12 CONECT 126 13 CONECT 127 14 CONECT 128 15 CONECT 129 15 CONECT 130 16 CONECT 131 16 CONECT 132 17 CONECT 133 17 CONECT 134 18 CONECT 135 19 CONECT 136 20 CONECT 137 20 CONECT 138 21 CONECT 139 21 CONECT 140 22 CONECT 141 22 CONECT 142 23 CONECT 143 23 CONECT 144 24 CONECT 145 25 CONECT 146 25 CONECT 147 25 CONECT 148 26 CONECT 149 31 CONECT 150 32 CONECT 151 33 CONECT 152 37 CONECT 153 37 CONECT 154 37 CONECT 155 38 CONECT 156 39 CONECT 157 40 CONECT 158 40 CONECT 159 40 CONECT 160 41 CONECT 161 42 CONECT 162 43 CONECT 163 43 CONECT 164 44 CONECT 165 45 CONECT 166 46 CONECT 167 46 CONECT 168 47 CONECT 169 48 CONECT 170 49 CONECT 171 49 CONECT 172 50 CONECT 173 50 CONECT 174 51 CONECT 175 51 CONECT 176 52 CONECT 177 53 CONECT 178 54 CONECT 179 54 CONECT 180 55 CONECT 181 56 CONECT 182 57 CONECT 183 57 CONECT 184 58 CONECT 185 59 CONECT 186 60 CONECT 187 60 CONECT 188 61 CONECT 189 63 CONECT 190 65 CONECT 191 68 CONECT 192 68 CONECT 193 69 CONECT 194 69 CONECT 195 70 CONECT 196 70 CONECT 197 71 CONECT 198 71 CONECT 199 72 CONECT 200 72 CONECT 201 73 CONECT 202 73 CONECT 203 74 CONECT 204 74 CONECT 205 75 CONECT 206 75 CONECT 207 76 CONECT 208 77 CONECT 209 77 CONECT 210 77 CONECT 211 78 CONECT 212 78 CONECT 213 80 CONECT 214 80 CONECT 215 81 CONECT 216 81 CONECT 217 82 CONECT 218 83 CONECT 219 83 CONECT 220 83 CONECT 221 84 CONECT 222 85 CONECT 223 85 CONECT 224 85 CONECT 225 90 CONECT 226 94 CONECT 227 94 CONECT 228 95 CONECT 229 95 CONECT 230 96 CONECT 231 96 CONECT 232 97 CONECT 233 98 CONECT 234 99 CONECT 235 99 CONECT 236 100 CONECT 237 101 CONECT 238 102 CONECT 239 102 CONECT 240 103 CONECT 241 103 CONECT 242 104 CONECT 243 104 CONECT 244 105 CONECT 245 106 CONECT 246 107 CONECT 247 107 MASTER 0 0 0 0 0 0 0 0 247 0 500 0 END SMILES for NP0038377 (theonezolide A)[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C(\[H])=C(\C(=O)N([H])[C@]1([H])[C@@]([H])(OC(=O)C2=C([H])OC(=N2)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]1([H])O[C@]([H])(C2=C([H])SC(=N2)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H] INCHI for NP0038377 (theonezolide A)InChI=1S/C79H140N4O22S2/c1-50-33-36-64(91)41-59(86)25-17-24-57(84)23-16-15-21-52(3)77(105-107(98,99)100)76(56(7)103-79(97)69-48-102-74(81-69)31-20-30-60(87)40-58(85)26-19-29-63(90)45-68(101-8)37-34-50)83-78(96)54(5)39-53(4)71(95)46-66(93)43-62(89)28-18-27-61(88)42-65(92)44-67(94)47-73-51(2)35-38-72(104-73)70-49-106-75(82-70)32-14-12-10-9-11-13-22-55(6)80/h34,37,39,48-53,55-68,71-73,76-77,84-95H,9-33,35-36,38,40-47,80H2,1-8H3,(H,83,96)(H,98,99,100)/b37-34-,54-39+/t50-,51-,52+,53-,55-,56+,57+,58+,59-,60+,61-,62-,63+,64+,65-,66+,67-,68+,71-,72+,73+,76-,77+/m1/s1 3D Structure for NP0038377 (theonezolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C79H140N4O22S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1562.1200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1560.94006 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(4S,5R,6S,7S,12S,16R,18S,21R,22Z,24R,26S,30S,32S)-5-[(2E,4R,5R,7S,9R,13R,15R,17R)-18-[(2S,3R,6S)-6-{2-[(9R)-9-aminodecyl]-1,3-thiazol-4-yl}-3-methyloxan-2-yl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyloctadec-2-enamido]-12,16,18,26,30,32-hexahydroxy-24-methoxy-4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(4S,5R,6S,7S,12S,16R,18S,21R,22Z,24R,26S,30S,32S)-5-[(2E,4R,5R,7S,9R,13R,15R,17R)-18-[(2S,3R,6S)-6-{2-[(9R)-9-aminodecyl]-1,3-thiazol-4-yl}-3-methyloxan-2-yl]-5,7,9,13,15,17-hexahydroxy-2,4-dimethyloctadec-2-enamido]-12,16,18,26,30,32-hexahydroxy-24-methoxy-4,7,21-trimethyl-2-oxo-3,37-dioxa-39-azabicyclo[34.2.1]nonatriaconta-1(38),22,36(39)-trien-6-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C(\[H])=C(\C(=O)N([H])[C@]1([H])[C@@]([H])(OC(=O)C2=C([H])OC(=N2)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[S](=O)(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]1([H])O[C@]([H])(C2=C([H])SC(=N2)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H140N4O22S2/c1-50-33-36-64(91)41-59(86)25-17-24-57(84)23-16-15-21-52(3)77(105-107(98,99)100)76(56(7)103-79(97)69-48-102-74(81-69)31-20-30-60(87)40-58(85)26-19-29-63(90)45-68(101-8)37-34-50)83-78(96)54(5)39-53(4)71(95)46-66(93)43-62(89)28-18-27-61(88)42-65(92)44-67(94)47-73-51(2)35-38-72(104-73)70-49-106-75(82-70)32-14-12-10-9-11-13-22-55(6)80/h34,37,39,48-53,55-68,71-73,76-77,84-95H,9-33,35-36,38,40-47,80H2,1-8H3,(H,83,96)(H,98,99,100)/b37-34-,54-39+/t50-,51-,52+,53-,55-,56+,57+,58+,59-,60+,61-,62-,63+,64+,65-,66+,67-,68+,71-,72+,73+,76-,77+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MMSGOWXOEFXAOS-JTUYBOBRSA-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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