Showing NP-Card for Bispolide A1 (NP0007026)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 03:56:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007026 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Bispolide A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Bispolide A1 is found in Microbispora. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007026 (Bispolide A1)
Mrv1652307012119083D
180184 0 0 0 0 999 V2000
-0.0273 0.4708 -4.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0007026 (Bispolide A1)
RDKit 3D
180184 0 0 0 0 0 0 0 0999 V2000
-0.0273 0.4708 -4.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -0.6437 -3.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4834 -3.6268 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 -3.9008 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -1.9938 -0.0197 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9473 -2.3907 0.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
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79179 1 0
80180 1 0
M END
3D SDF for NP0007026 (Bispolide A1)
Mrv1652307012119083D
180184 0 0 0 0 999 V2000
-0.0273 0.4708 -4.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -0.6437 -3.8135 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.8026 -3.2009 -0.7076 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.9905 2.2845 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1605 2.9009 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1412 3.1569 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8181 5.2539 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7810 5.1202 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8277 3.6276 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7444 -1.4132 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 0.3024 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 1.2077 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 1.7874 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 3.1146 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3571 1.8617 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6131 2.8767 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 -0.4280 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 -2.3471 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 -1.4120 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2381 -2.6860 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 -2.8856 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1503 0.4978 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 0.6975 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 -1.0229 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9037 -2.0230 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3033 1.8299 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9684 -0.0545 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6703 -1.6803 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8073 -1.4622 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8988 -0.8160 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6839 0.2232 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9519 0.3291 2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3774 2.4851 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8761 2.8821 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6698 3.8720 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9592 4.2087 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5441 2.6662 3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1459 2.0424 4.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4692 2.5689 5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4976 3.6930 4.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5672 -1.8762 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8983 -2.2000 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1338 -1.5294 -2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5937 0.1460 -2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4916 -0.6433 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2710 0.6813 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2014 -0.3582 -2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2588 1.9192 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0330 2.0919 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 -4.7207 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9532 -3.7472 -4.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
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76 77 1 0 0 0 0
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80 3 1 0 0 0 0
35 16 1 0 0 0 0
75 56 1 0 0 0 0
29 21 1 0 0 0 0
69 61 1 0 0 0 0
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19107 1 1 0 0 0
21108 1 1 0 0 0
22109 1 0 0 0 0
22110 1 0 0 0 0
23111 1 1 0 0 0
24112 1 0 0 0 0
25113 1 6 0 0 0
26114 1 0 0 0 0
27115 1 6 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
30119 1 1 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
32124 1 0 0 0 0
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34126 1 0 0 0 0
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34128 1 0 0 0 0
39129 1 0 0 0 0
40130 1 0 0 0 0
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70169 1 1 0 0 0
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73175 1 6 0 0 0
74176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
79179 1 0 0 0 0
80180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007026
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[C@]1(O[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@@]1([H])C([H])([H])C([H])([H])[H])/C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]1(O[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])/C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H100O18/c1-13-41-21-19-23-43(15-3)59(35(7)49(65)31-61(71)33-51(45(17-5)37(9)79-61)75-55-29-47(63)57(69)39(11)73-55)78-54(68)28-26-42(14-2)22-20-24-44(16-4)60(77-53(67)27-25-41)36(8)50(66)32-62(72)34-52(46(18-6)38(10)80-62)76-56-30-48(64)58(70)40(12)74-56/h19-28,35-40,43-52,55-60,63-66,69-72H,13-18,29-34H2,1-12H3/b23-19-,24-20-,27-25-,28-26-,41-21-,42-22-/t35-,36-,37+,38+,39-,40+,43-,44+,45-,46-,47-,48-,49-,50-,51+,52+,55+,56+,57-,58+,59-,60-,61+,62+/m1/s1
> <INCHI_KEY>
IBGIBLZLQOOATI-TYDXMSKWSA-N
> <FORMULA>
C62H100O18
> <MOLECULAR_WEIGHT>
1133.464
> <EXACT_MASS>
1132.69096638
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
125.76779483390112
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,5Z,7Z,9S,10S,13Z,15Z,17Z,19R,20S)-10-[(2R,3R)-4-[(2S,4S,5R,6S)-4-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-20-[(2R,3R)-4-[(2S,4S,5R,6S)-4-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
> <ALOGPS_LOGP>
4.47
> <JCHEM_LOGP>
8.969776486666667
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.12800408220265
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.567816622546964
> <JCHEM_PKA_STRONGEST_BASIC>
-2.929443717526074
> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994
> <JCHEM_REFRACTIVITY>
304.4966
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.75e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7Z,9S,10S,13Z,15Z,17Z,19R,20S)-10-[(2R,3R)-4-[(2S,4S,5R,6S)-4-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-20-[(2R,3R)-4-[(2S,4S,5R,6S)-4-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007026 (Bispolide A1)
RDKit 3D
180184 0 0 0 0 0 0 0 0999 V2000
-0.0273 0.4708 -4.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -0.6437 -3.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1287 -1.8947 -3.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 -1.7461 -3.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 -2.6449 -3.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 -3.1889 -2.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 -3.2009 -0.7076 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4834 -3.6268 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 -3.9008 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -1.9938 -0.0197 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9473 -2.3907 0.1446 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6214 -2.7045 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7427 -1.5412 1.0654 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0520 -2.1525 1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 -0.1045 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4639 0.5535 -0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7909 0.2258 -1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9226 0.3421 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7948 0.8350 0.6207 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1201 0.8556 0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9312 0.0081 0.9588 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0465 0.7750 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2653 -0.0016 1.9283 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.3664 0.8443 2.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5627 -1.0611 0.9272 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4294 -2.3517 1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6343 -0.9930 -0.2644 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.9800 0.1294 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3115 -1.0087 0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3669 2.2188 0.9644 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5070 3.2130 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0286 4.5953 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2497 2.7477 0.1017 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6912 3.3513 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 1.9330 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9514 -1.7589 1.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -1.1719 2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 -2.0470 3.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 0.1257 2.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 1.2298 2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7839 1.1683 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 2.1319 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 2.0951 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8055 0.3884 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -0.5050 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 -0.6161 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 0.0912 0.4158 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0020 1.3370 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 2.3523 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -0.9797 -0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2848 -1.4806 -0.0723 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2730 -2.1174 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4058 -0.4795 -0.2682 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5619 -0.2123 -1.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 -1.0033 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8416 -0.0553 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4416 1.1812 0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8910 -0.6191 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3131 -0.6008 0.5493 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9870 0.5201 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8976 0.2919 1.9432 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2992 0.7066 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4436 2.1950 1.5412 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6940 2.6003 0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2728 2.9029 2.1304 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3660 3.3497 1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5787 2.2047 3.2448 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2337 2.5995 4.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3861 0.8620 3.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1973 -0.9029 -0.8759 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.4908 -0.2275 -1.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0007026 (Bispolide A1)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.027 0.471 -4.220 0.00 0.00 C+0 HETATM 2 C UNK 0 0.879 -0.644 -3.813 0.00 0.00 C+0 HETATM 3 C UNK 0 0.129 -1.895 -3.455 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.212 -1.746 -3.386 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.254 -2.645 -3.116 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.849 -3.189 -2.153 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.803 -3.201 -0.708 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.483 -3.627 -0.138 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.516 -3.901 1.341 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.466 -1.994 -0.020 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.947 -2.391 0.145 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.621 -2.704 -1.149 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.743 -1.541 1.065 0.00 0.00 C+0 HETATM 14 O UNK 0 -7.052 -2.152 1.072 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.864 -0.105 0.883 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.464 0.554 -0.269 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.791 0.226 -1.436 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.923 0.342 -0.515 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.795 0.835 0.621 0.00 0.00 C+0 HETATM 20 O UNK 0 -10.120 0.856 0.210 0.00 0.00 O+0 HETATM 21 C UNK 0 -10.931 0.008 0.959 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.046 0.775 1.560 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.265 -0.002 1.928 0.00 0.00 C+0 HETATM 24 O UNK 0 -14.366 0.844 2.079 0.00 0.00 O+0 HETATM 25 C UNK 0 -13.563 -1.061 0.927 0.00 0.00 C+0 HETATM 26 O UNK 0 -13.429 -2.352 1.478 0.00 0.00 O+0 HETATM 27 C UNK 0 -12.634 -0.993 -0.264 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.980 0.129 -1.220 0.00 0.00 C+0 HETATM 29 O UNK 0 -11.312 -1.009 0.084 0.00 0.00 O+0 HETATM 30 C UNK 0 -8.367 2.219 0.964 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.507 3.213 0.950 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.029 4.595 1.311 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.250 2.748 0.102 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.691 3.351 -1.196 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.197 1.933 -0.109 0.00 0.00 O+0 HETATM 36 O UNK 0 -2.951 -1.759 1.183 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.894 -1.172 2.359 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.079 -2.047 3.341 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.690 0.126 2.927 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.201 1.230 2.381 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.784 1.168 0.967 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.414 2.132 0.012 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.865 2.095 -1.359 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.806 0.388 0.502 0.00 0.00 C+0 HETATM 45 C UNK 0 0.040 -0.505 1.226 0.00 0.00 C+0 HETATM 46 C UNK 0 1.351 -0.616 1.187 0.00 0.00 C+0 HETATM 47 C UNK 0 2.366 0.091 0.416 0.00 0.00 C+0 HETATM 48 C UNK 0 2.002 1.337 -0.271 0.00 0.00 C+0 HETATM 49 C UNK 0 1.533 2.352 0.726 0.00 0.00 C+0 HETATM 50 C UNK 0 2.970 -0.980 -0.592 0.00 0.00 C+0 HETATM 51 C UNK 0 4.285 -1.481 -0.072 0.00 0.00 C+0 HETATM 52 C UNK 0 4.273 -2.117 1.268 0.00 0.00 C+0 HETATM 53 C UNK 0 5.406 -0.480 -0.268 0.00 0.00 C+0 HETATM 54 O UNK 0 5.562 -0.212 -1.623 0.00 0.00 O+0 HETATM 55 C UNK 0 6.622 -1.003 0.416 0.00 0.00 C+0 HETATM 56 C UNK 0 7.842 -0.055 0.256 0.00 0.00 C+0 HETATM 57 O UNK 0 7.442 1.181 0.834 0.00 0.00 O+0 HETATM 58 C UNK 0 8.891 -0.619 1.122 0.00 0.00 C+0 HETATM 59 C UNK 0 10.313 -0.601 0.549 0.00 0.00 C+0 HETATM 60 O UNK 0 10.987 0.520 0.950 0.00 0.00 O+0 HETATM 61 C UNK 0 11.898 0.292 1.943 0.00 0.00 C+0 HETATM 62 C UNK 0 13.299 0.707 1.693 0.00 0.00 C+0 HETATM 63 C UNK 0 13.444 2.195 1.541 0.00 0.00 C+0 HETATM 64 O UNK 0 13.694 2.600 0.233 0.00 0.00 O+0 HETATM 65 C UNK 0 12.273 2.903 2.130 0.00 0.00 C+0 HETATM 66 O UNK 0 11.366 3.350 1.140 0.00 0.00 O+0 HETATM 67 C UNK 0 11.579 2.205 3.245 0.00 0.00 C+0 HETATM 68 C UNK 0 12.234 2.599 4.557 0.00 0.00 C+0 HETATM 69 O UNK 0 11.386 0.862 3.124 0.00 0.00 O+0 HETATM 70 C UNK 0 10.197 -0.903 -0.876 0.00 0.00 C+0 HETATM 71 C UNK 0 11.418 -1.242 -1.651 0.00 0.00 C+0 HETATM 72 C UNK 0 12.491 -0.228 -1.719 0.00 0.00 C+0 HETATM 73 C UNK 0 9.287 0.081 -1.596 0.00 0.00 C+0 HETATM 74 C UNK 0 9.867 1.440 -1.786 0.00 0.00 C+0 HETATM 75 O UNK 0 8.039 0.052 -1.073 0.00 0.00 O+0 HETATM 76 O UNK 0 2.042 -1.973 -0.662 0.00 0.00 O+0 HETATM 77 C UNK 0 1.752 -3.191 -1.072 0.00 0.00 C+0 HETATM 78 O UNK 0 1.630 -4.113 -0.160 0.00 0.00 O+0 HETATM 79 C UNK 0 1.532 -3.723 -2.414 0.00 0.00 C+0 HETATM 80 C UNK 0 0.852 -3.138 -3.366 0.00 0.00 C+0 HETATM 81 H UNK 0 0.644 1.273 -4.691 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.725 0.131 -5.028 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.547 0.928 -3.424 0.00 0.00 H+0 HETATM 84 H UNK 0 1.576 -0.883 -4.683 0.00 0.00 H+0 HETATM 85 H UNK 0 1.562 -0.258 -3.037 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.602 -0.679 -3.568 0.00 0.00 H+0 HETATM 87 H UNK 0 -2.812 -3.024 -4.126 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.676 -3.960 -2.553 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.485 -4.053 -0.404 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.753 -2.779 -0.295 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.178 -4.542 -0.682 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.015 -3.273 2.019 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.608 -3.995 1.634 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.182 -5.007 1.502 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.458 -1.182 -0.773 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.849 -3.395 0.684 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.169 -2.279 -2.052 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.651 -3.825 -1.327 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.721 -2.469 -1.051 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.408 -1.758 2.094 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.910 -3.058 1.444 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.366 0.328 1.811 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.828 0.352 0.987 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.835 0.882 -2.147 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.139 -0.676 -0.815 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.197 0.958 -1.395 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.754 0.150 1.492 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.368 -0.513 1.771 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.648 1.190 2.540 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.300 1.720 0.991 0.00 0.00 H+0 HETATM 111 H UNK 0 -13.123 -0.508 2.919 0.00 0.00 H+0 HETATM 112 H UNK 0 -15.122 0.317 2.445 0.00 0.00 H+0 HETATM 113 H UNK 0 -14.600 -0.945 0.512 0.00 0.00 H+0 HETATM 114 H UNK 0 -13.020 -2.982 0.848 0.00 0.00 H+0 HETATM 115 H UNK 0 -12.817 -1.948 -0.838 0.00 0.00 H+0 HETATM 116 H UNK 0 -13.266 -0.240 -2.232 0.00 0.00 H+0 HETATM 117 H UNK 0 -12.084 0.790 -1.401 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.839 0.728 -0.855 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.990 2.285 2.035 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.161 2.901 1.822 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.141 3.157 0.071 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.818 5.254 0.474 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.125 4.516 1.948 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.781 5.120 1.949 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.828 3.628 0.694 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.086 2.929 -2.058 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.451 4.457 -1.282 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.755 3.279 -1.422 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.971 0.281 4.002 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.103 2.163 2.904 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.513 2.040 -0.077 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.187 3.171 0.418 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.205 1.186 -1.919 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.321 2.957 -1.929 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.779 2.233 -1.455 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.839 0.445 -0.609 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.332 -1.336 1.891 0.00 0.00 H+0 HETATM 138 H UNK 0 1.744 -1.413 1.913 0.00 0.00 H+0 HETATM 139 H UNK 0 3.207 0.302 1.094 0.00 0.00 H+0 HETATM 140 H UNK 0 1.342 1.208 -1.153 0.00 0.00 H+0 HETATM 141 H UNK 0 2.941 1.787 -0.730 0.00 0.00 H+0 HETATM 142 H UNK 0 2.334 3.115 0.965 0.00 0.00 H+0 HETATM 143 H UNK 0 1.357 1.862 1.729 0.00 0.00 H+0 HETATM 144 H UNK 0 0.613 2.877 0.443 0.00 0.00 H+0 HETATM 145 H UNK 0 3.218 -0.428 -1.525 0.00 0.00 H+0 HETATM 146 H UNK 0 4.536 -2.347 -0.791 0.00 0.00 H+0 HETATM 147 H UNK 0 4.108 -1.412 2.107 0.00 0.00 H+0 HETATM 148 H UNK 0 5.238 -2.686 1.421 0.00 0.00 H+0 HETATM 149 H UNK 0 3.490 -2.886 1.319 0.00 0.00 H+0 HETATM 150 H UNK 0 5.150 0.498 0.215 0.00 0.00 H+0 HETATM 151 H UNK 0 5.265 0.698 -1.882 0.00 0.00 H+0 HETATM 152 H UNK 0 6.409 -1.023 1.506 0.00 0.00 H+0 HETATM 153 H UNK 0 6.904 -2.023 0.097 0.00 0.00 H+0 HETATM 154 H UNK 0 7.303 1.830 0.107 0.00 0.00 H+0 HETATM 155 H UNK 0 8.968 -0.055 2.077 0.00 0.00 H+0 HETATM 156 H UNK 0 8.670 -1.680 1.425 0.00 0.00 H+0 HETATM 157 H UNK 0 10.807 -1.462 1.102 0.00 0.00 H+0 HETATM 158 H UNK 0 11.899 -0.816 2.181 0.00 0.00 H+0 HETATM 159 H UNK 0 13.684 0.223 0.783 0.00 0.00 H+0 HETATM 160 H UNK 0 13.952 0.329 2.525 0.00 0.00 H+0 HETATM 161 H UNK 0 14.377 2.485 2.109 0.00 0.00 H+0 HETATM 162 H UNK 0 12.876 2.882 -0.221 0.00 0.00 H+0 HETATM 163 H UNK 0 12.670 3.872 2.560 0.00 0.00 H+0 HETATM 164 H UNK 0 10.959 4.209 1.371 0.00 0.00 H+0 HETATM 165 H UNK 0 10.544 2.666 3.301 0.00 0.00 H+0 HETATM 166 H UNK 0 13.146 2.042 4.773 0.00 0.00 H+0 HETATM 167 H UNK 0 11.469 2.569 5.367 0.00 0.00 H+0 HETATM 168 H UNK 0 12.498 3.693 4.453 0.00 0.00 H+0 HETATM 169 H UNK 0 9.567 -1.876 -0.924 0.00 0.00 H+0 HETATM 170 H UNK 0 11.898 -2.200 -1.278 0.00 0.00 H+0 HETATM 171 H UNK 0 11.134 -1.529 -2.713 0.00 0.00 H+0 HETATM 172 H UNK 0 12.594 0.146 -2.756 0.00 0.00 H+0 HETATM 173 H UNK 0 13.492 -0.643 -1.464 0.00 0.00 H+0 HETATM 174 H UNK 0 12.271 0.681 -1.089 0.00 0.00 H+0 HETATM 175 H UNK 0 9.201 -0.358 -2.642 0.00 0.00 H+0 HETATM 176 H UNK 0 10.602 1.443 -2.608 0.00 0.00 H+0 HETATM 177 H UNK 0 10.259 1.919 -0.895 0.00 0.00 H+0 HETATM 178 H UNK 0 9.033 2.092 -2.143 0.00 0.00 H+0 HETATM 179 H UNK 0 1.989 -4.721 -2.610 0.00 0.00 H+0 HETATM 180 H UNK 0 0.953 -3.747 -4.359 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 80 CONECT 4 3 5 86 CONECT 5 4 6 87 CONECT 6 5 7 88 CONECT 7 6 8 10 89 CONECT 8 7 9 90 91 CONECT 9 8 92 93 94 CONECT 10 7 11 36 95 CONECT 11 10 12 13 96 CONECT 12 11 97 98 99 CONECT 13 11 14 15 100 CONECT 14 13 101 CONECT 15 13 16 102 103 CONECT 16 15 17 18 35 CONECT 17 16 104 CONECT 18 16 19 105 106 CONECT 19 18 20 30 107 CONECT 20 19 21 CONECT 21 20 22 29 108 CONECT 22 21 23 109 110 CONECT 23 22 24 25 111 CONECT 24 23 112 CONECT 25 23 26 27 113 CONECT 26 25 114 CONECT 27 25 28 29 115 CONECT 28 27 116 117 118 CONECT 29 27 21 CONECT 30 19 31 33 119 CONECT 31 30 32 120 121 CONECT 32 31 122 123 124 CONECT 33 30 34 35 125 CONECT 34 33 126 127 128 CONECT 35 33 16 CONECT 36 10 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 129 CONECT 40 39 41 130 CONECT 41 40 42 44 CONECT 42 41 43 131 132 CONECT 43 42 133 134 135 CONECT 44 41 45 136 CONECT 45 44 46 137 CONECT 46 45 47 138 CONECT 47 46 48 50 139 CONECT 48 47 49 140 141 CONECT 49 48 142 143 144 CONECT 50 47 51 76 145 CONECT 51 50 52 53 146 CONECT 52 51 147 148 149 CONECT 53 51 54 55 150 CONECT 54 53 151 CONECT 55 53 56 152 153 CONECT 56 55 57 58 75 CONECT 57 56 154 CONECT 58 56 59 155 156 CONECT 59 58 60 70 157 CONECT 60 59 61 CONECT 61 60 62 69 158 CONECT 62 61 63 159 160 CONECT 63 62 64 65 161 CONECT 64 63 162 CONECT 65 63 66 67 163 CONECT 66 65 164 CONECT 67 65 68 69 165 CONECT 68 67 166 167 168 CONECT 69 67 61 CONECT 70 59 71 73 169 CONECT 71 70 72 170 171 CONECT 72 71 172 173 174 CONECT 73 70 74 75 175 CONECT 74 73 176 177 178 CONECT 75 73 56 CONECT 76 50 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 179 CONECT 80 79 3 180 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 4 CONECT 87 5 CONECT 88 6 CONECT 89 7 CONECT 90 8 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 12 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 14 CONECT 102 15 CONECT 103 15 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 19 CONECT 108 21 CONECT 109 22 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 26 CONECT 115 27 CONECT 116 28 CONECT 117 28 CONECT 118 28 CONECT 119 30 CONECT 120 31 CONECT 121 31 CONECT 122 32 CONECT 123 32 CONECT 124 32 CONECT 125 33 CONECT 126 34 CONECT 127 34 CONECT 128 34 CONECT 129 39 CONECT 130 40 CONECT 131 42 CONECT 132 42 CONECT 133 43 CONECT 134 43 CONECT 135 43 CONECT 136 44 CONECT 137 45 CONECT 138 46 CONECT 139 47 CONECT 140 48 CONECT 141 48 CONECT 142 49 CONECT 143 49 CONECT 144 49 CONECT 145 50 CONECT 146 51 CONECT 147 52 CONECT 148 52 CONECT 149 52 CONECT 150 53 CONECT 151 54 CONECT 152 55 CONECT 153 55 CONECT 154 57 CONECT 155 58 CONECT 156 58 CONECT 157 59 CONECT 158 61 CONECT 159 62 CONECT 160 62 CONECT 161 63 CONECT 162 64 CONECT 163 65 CONECT 164 66 CONECT 165 67 CONECT 166 68 CONECT 167 68 CONECT 168 68 CONECT 169 70 CONECT 170 71 CONECT 171 71 CONECT 172 72 CONECT 173 72 CONECT 174 72 CONECT 175 73 CONECT 176 74 CONECT 177 74 CONECT 178 74 CONECT 179 79 CONECT 180 80 MASTER 0 0 0 0 0 0 0 0 180 0 368 0 END SMILES for NP0007026 (Bispolide A1)[H]O[C@]([H])(C([H])([H])[C@]1(O[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(\[H])/C(=C(/[H])\C(\[H])=C([H])/[C@@]1([H])C([H])([H])C([H])([H])[H])/C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]1(O[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])C1([H])[H])/C([H])([H])C([H])([H])[H] INCHI for NP0007026 (Bispolide A1)InChI=1S/C62H100O18/c1-13-41-21-19-23-43(15-3)59(35(7)49(65)31-61(71)33-51(45(17-5)37(9)79-61)75-55-29-47(63)57(69)39(11)73-55)78-54(68)28-26-42(14-2)22-20-24-44(16-4)60(77-53(67)27-25-41)36(8)50(66)32-62(72)34-52(46(18-6)38(10)80-62)76-56-30-48(64)58(70)40(12)74-56/h19-28,35-40,43-52,55-60,63-66,69-72H,13-18,29-34H2,1-12H3/b23-19-,24-20-,27-25-,28-26-,41-21-,42-22-/t35-,36-,37+,38+,39-,40+,43-,44+,45-,46-,47-,48-,49-,50-,51+,52+,55+,56+,57-,58+,59-,60-,61+,62+/m1/s1 3D Structure for NP0007026 (Bispolide A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H100O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1133.4640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1132.69097 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3Z,5Z,7Z,9S,10S,13Z,15Z,17Z,19R,20S)-10-[(2R,3R)-4-[(2S,4S,5R,6S)-4-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-20-[(2R,3R)-4-[(2S,4S,5R,6S)-4-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3Z,5Z,7Z,9S,10S,13Z,15Z,17Z,19R,20S)-10-[(2R,3R)-4-[(2S,4S,5R,6S)-4-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-20-[(2R,3R)-4-[(2S,4S,5R,6S)-4-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC1C(C)OC(O)(CC(O)C(C)C2OC(=O)\C=C/C(/CC)=C\C=C/C(CC)C(OC(=O)\C=C/C(/CC)=C\C=C/C2CC)C(C)C(O)CC2(O)CC(OC3CC(O)C(O)C(C)O3)C(CC)C(C)O2)CC1OC1CC(O)C(O)C(C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H100O18/c1-13-41-21-19-23-43(15-3)59(35(7)49(65)31-61(71)33-51(45(17-5)37(9)79-61)75-55-29-47(63)57(69)39(11)73-55)78-54(68)28-26-42(14-2)22-20-24-44(16-4)60(77-53(67)27-25-41)36(8)50(66)32-62(72)34-52(46(18-6)38(10)80-62)76-56-30-48(64)58(70)40(12)74-56/h19-28,35-40,43-52,55-60,63-66,69-72H,13-18,29-34H2,1-12H3/b23-19-,24-20-,27-25-,28-26-,41-21-,42-22- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IBGIBLZLQOOATI-TYDXMSKWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
