Showing NP-Card for PGL K5 (NP0023513)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:35:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023513 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PGL K5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PGL K5 belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. PGL K5 is found in Mycobacterium sp. It was first documented in 1997 (PMID: 9310365). Based on a literature review very few articles have been published on PGL K5. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023513 (PGL K5)
Mrv1652307042108183D
194198 0 0 0 0 999 V2000
-13.8390 -3.6440 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4351 -3.4802 -0.0746 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4638 -3.1687 1.4122 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0424 -2.9998 1.9353 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2129 -2.7256 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4111 -1.7434 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0918 -0.6536 1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2296 -1.6039 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0453 -1.3440 0.5102 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5108 -2.0558 -0.6467 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9591 -2.1006 -2.0037 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9538 -1.0062 -2.9514 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7117 0.1742 -3.1783 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1053 1.2522 -2.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7553 2.4115 -3.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3969 0.7883 -1.5134 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.9169 1.8483 -0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9386 2.2322 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3187 0.5667 -2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8707 -0.6758 -2.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0042 -1.5494 1.6704 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1860 -0.6020 2.7699 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1942 -1.0542 3.9181 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8168 -1.0930 3.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 -2.3194 3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 -2.4643 2.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 -1.3231 2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9086 -1.4620 1.9495 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 -0.4122 1.3373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2672 0.5918 2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 1.6975 1.3109 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6632 2.5040 1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 1.3709 -0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2412 2.4431 -0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 3.0563 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 0.1315 -0.4517 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6488 0.5471 -0.4313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 0.1973 -1.6303 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1289 1.1991 -2.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1287 2.0381 -2.8694 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6054 1.7071 -4.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 1.9523 -1.9920 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0726 2.3227 -0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7768 0.4816 -2.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9870 0.4919 -1.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0408 0.0913 -2.1781 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6195 1.2164 -2.8040 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4450 1.9575 -2.0157 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7846 2.7145 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5690 1.1067 -1.4404 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3874 0.7037 -2.4816 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7090 1.1205 -2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1759 1.8674 -1.6363 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5930 0.6749 -3.6715 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9310 1.3407 -3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9509 -0.0606 -0.6521 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0410 -0.8394 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3361 -0.7303 1.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3406 -2.0371 1.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8085 -1.9161 3.1807 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9371 -3.1803 3.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1000 -1.1674 3.2334 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0091 -0.0687 4.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9519 -0.1033 5.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5233 -0.6788 1.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1828 -1.7456 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5201 0.0114 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0483 -0.7962 -1.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8946 -1.2258 -2.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 -2.6180 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -0.3300 -1.4197 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9484 -0.5532 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 -1.8958 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -0.9169 0.5438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4737 -2.0955 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 -3.2373 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 -0.0970 2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 0.0229 3.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6536 0.6832 2.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1772 1.9068 2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2951 1.9696 3.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4719 3.1421 2.3398 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.0982 2.9778 -0.1885 C 0 0 2 0 0 0 0 0 0 0 0 0
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-14.2051 -2.7872 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.9971 -2.1975 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4865 -3.9038 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1764 -3.1871 3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4408 -3.2815 4.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2682 -1.6532 3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9348 -0.2314 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2464 -3.1516 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4105 -1.6378 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4015 -3.0211 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0353 -2.5566 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0176 -1.5711 -4.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 -0.7270 -3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6866 -0.1119 -3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1904 0.7817 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4348 1.6959 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7570 2.1228 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8057 3.2828 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0517 2.6378 -3.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2808 -0.1428 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8246 1.4085 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9036 1.9435 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3346 1.8991 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.6548 -0.8166 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2491 -2.5902 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 -1.5999 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1364 -0.4903 3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 -0.3911 4.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5440 -2.0628 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -3.2341 3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 -3.4156 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0279 0.1136 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 2.3582 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 2.9685 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 3.3304 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 1.8506 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 1.3355 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 2.3220 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 3.9426 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 3.3898 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 -0.2734 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -0.6144 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 3.1166 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6871 1.9035 -4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 2.2344 -5.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 0.5983 -4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1450 2.5697 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 3.2002 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 0.1997 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5375 -0.3906 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2659 2.0801 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5845 3.3195 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1200 1.7255 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5468 -0.0720 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.9102 -0.9824 5.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.3274 0.0882 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.2325 -2.7202 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3614 -2.4702 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -2.1397 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1493 -2.1836 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -1.1503 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 -3.2634 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -4.0841 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 -3.3444 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4738 4.0638 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7520 2.4569 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0684 4.1782 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4471 1.9395 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4391 4.9672 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
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86194 1 0 0 0 0
M END
3D MOL for NP0023513 (PGL K5)
RDKit 3D
194198 0 0 0 0 0 0 0 0999 V2000
-13.8390 -3.6440 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4351 -3.4802 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4638 -3.1687 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0424 -2.9998 1.9353 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2129 -2.7256 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4111 -1.7434 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0023513 (PGL K5)
Mrv1652307042108183D
194198 0 0 0 0 999 V2000
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11.0410 -0.8394 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3361 -0.7303 1.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3406 -2.0371 1.7531 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8085 -1.9161 3.1807 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9371 -3.1803 3.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1000 -1.1674 3.2334 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0091 -0.0687 4.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9519 -0.1033 5.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5233 -0.6788 1.8489 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1828 -1.7456 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5201 0.0114 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0483 -0.7962 -1.5994 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8946 -1.2258 -2.6595 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 -2.6180 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6675 -0.3300 -1.4197 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9484 -0.5532 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 -1.8958 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -0.9169 0.5438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4737 -2.0955 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0893 -3.2373 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7998 -0.0970 2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1046 0.0229 3.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6536 0.6832 2.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1772 1.9068 2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2951 1.9696 3.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4719 3.1421 2.3398 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3982 4.3180 2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5922 3.1864 1.1747 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0982 2.9778 -0.1885 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0786 4.0435 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2051 -2.7872 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5467 -3.8337 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9421 -4.5478 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9683 -4.5058 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8816 -2.7553 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9680 -3.9674 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9971 -2.1975 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4865 -3.9038 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1764 -3.1871 3.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4408 -3.2815 4.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2682 -1.6532 3.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9348 -0.2314 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2464 -3.1516 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4105 -1.6378 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4015 -3.0211 -2.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0353 -2.5566 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0176 -1.5711 -4.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 -0.7270 -3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6866 -0.1119 -3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1904 0.7817 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4348 1.6959 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7570 2.1228 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8057 3.2828 -2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0517 2.6378 -3.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2808 -0.1428 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8246 1.4085 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2680 2.7537 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9036 1.9435 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3346 1.8991 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9712 3.3709 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2002 -1.5368 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5040 -0.7104 -3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6548 -0.8166 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2491 -2.5902 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0156 -1.5999 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1364 -0.4903 3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 -0.3911 4.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5440 -2.0628 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -3.2341 3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 -3.4156 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0279 0.1136 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 2.3582 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 2.9685 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3874 3.3304 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 1.8506 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 1.3355 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 2.3220 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9775 3.9426 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 3.3898 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 -0.2734 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -0.6144 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 3.1166 -2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6871 1.9035 -4.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 2.2344 -5.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 0.5983 -4.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1450 2.5697 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4069 3.2002 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9373 0.1997 -3.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5375 -0.3906 -3.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9427 2.7057 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1044 3.4846 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2659 2.0801 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5845 3.3195 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1200 1.7255 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7071 -0.4309 -3.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0871 0.9104 -4.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7069 0.5793 -3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0849 1.6370 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9540 2.2171 -4.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4382 0.4239 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5468 -0.0720 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2797 -2.4312 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8764 -2.8418 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0158 -1.3491 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6253 -3.1061 4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9170 -1.8076 3.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9102 -0.9824 5.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9947 0.0432 4.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7631 0.8001 5.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3274 0.0882 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2543 -1.5062 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2325 -2.7202 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7080 -1.8754 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6227 -1.7184 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8736 -2.9848 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5057 -2.8798 -3.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3679 -3.0651 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 -1.3516 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3614 -2.4702 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -2.1397 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1493 -2.1836 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -1.1503 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 -3.2634 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6798 -4.0841 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7808 -3.3444 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 0.7926 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5119 0.9937 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 3.2668 3.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4738 4.0638 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 5.2352 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4060 4.5729 3.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 2.4569 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0684 4.1782 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4471 1.9395 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2211 3.0957 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4823 3.8296 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8987 4.2404 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4391 4.9672 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
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19 20 1 0 0 0 0
9 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
50 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
56 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
44 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
36 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
27 77 1 0 0 0 0
77 78 2 0 0 0 0
22 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
78 24 1 0 0 0 0
74 29 1 0 0 0 0
71 38 1 0 0 0 0
68 46 1 0 0 0 0
67 58 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
4 94 1 1 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
5 97 1 0 0 0 0
9 98 1 6 0 0 0
10 99 1 0 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
12103 1 0 0 0 0
12104 1 0 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 1 0 0 0
15108 1 0 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
16111 1 1 0 0 0
17112 1 0 0 0 0
17113 1 0 0 0 0
18114 1 0 0 0 0
18115 1 0 0 0 0
18116 1 0 0 0 0
20117 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
21120 1 0 0 0 0
21121 1 0 0 0 0
22122 1 1 0 0 0
23123 1 0 0 0 0
23124 1 0 0 0 0
25125 1 0 0 0 0
26126 1 0 0 0 0
29127 1 6 0 0 0
31128 1 6 0 0 0
32129 1 0 0 0 0
32130 1 0 0 0 0
32131 1 0 0 0 0
33132 1 6 0 0 0
35133 1 0 0 0 0
35134 1 0 0 0 0
35135 1 0 0 0 0
36136 1 6 0 0 0
38137 1 6 0 0 0
40138 1 6 0 0 0
41139 1 0 0 0 0
41140 1 0 0 0 0
41141 1 0 0 0 0
42142 1 6 0 0 0
43143 1 0 0 0 0
44144 1 6 0 0 0
46145 1 6 0 0 0
48146 1 6 0 0 0
49147 1 0 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
50150 1 1 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
55153 1 0 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
56156 1 1 0 0 0
58157 1 1 0 0 0
59158 1 0 0 0 0
59159 1 0 0 0 0
60160 1 1 0 0 0
61161 1 0 0 0 0
62162 1 1 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
64165 1 0 0 0 0
65166 1 1 0 0 0
66167 1 0 0 0 0
66168 1 0 0 0 0
66169 1 0 0 0 0
68170 1 1 0 0 0
70171 1 0 0 0 0
70172 1 0 0 0 0
70173 1 0 0 0 0
71174 1 6 0 0 0
73175 1 0 0 0 0
73176 1 0 0 0 0
73177 1 0 0 0 0
74178 1 1 0 0 0
76179 1 0 0 0 0
76180 1 0 0 0 0
76181 1 0 0 0 0
77182 1 0 0 0 0
78183 1 0 0 0 0
82184 1 1 0 0 0
83185 1 0 0 0 0
83186 1 0 0 0 0
83187 1 0 0 0 0
84188 1 0 0 0 0
84189 1 0 0 0 0
85190 1 0 0 0 0
85191 1 0 0 0 0
86192 1 0 0 0 0
86193 1 0 0 0 0
86194 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023513
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@@]4([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC5=C([H])C([H])=C(C([H])=C5[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]4([H])OC([H])([H])[H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H108O22/c1-18-24-36(6)60(68)80-44(27-23-22-26-35(5)47(20-3)70-12)33-45(81-61(69)37(7)25-19-2)32-42-28-30-43(31-29-42)82-62-58(74-16)55(52(72-14)40(10)78-62)86-63-57(73-15)54(50(67)38(8)77-63)85-64-59(75-17)56(53(41(11)79-64)83-48(66)21-4)84-49-34-46(65)51(71-13)39(9)76-49/h28-31,35-41,44-47,49-59,62-65,67H,18-27,32-34H2,1-17H3/t35-,36+,37-,38-,39-,40+,41+,44-,45-,46-,47-,49+,50-,51-,52-,53+,54-,55-,56+,57-,58+,59+,62-,63-,64-/m1/s1
> <INCHI_KEY>
LUMRLSUXJDOLON-OYZUSNTESA-N
> <FORMULA>
C64H108O22
> <MOLECULAR_WEIGHT>
1229.546
> <EXACT_MASS>
1228.733225118
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
194
> <JCHEM_AVERAGE_POLARIZABILITY>
136.2078055074283
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,9R,10R)-1-(4-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4R,5R,6R)-5-hydroxy-4-{[(2R,3S,4S,5S,6S)-4-{[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2R)-2-methylpentanoyl]oxy}dodecan-4-yl (2S)-2-methylpentanoate
> <ALOGPS_LOGP>
5.77
> <JCHEM_LOGP>
10.861073347999998
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.013647202470736
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.064249850609727
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2564663759087376
> <JCHEM_POLAR_SURFACE_AREA>
248.57999999999993
> <JCHEM_REFRACTIVITY>
312.22180000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,9R,10R)-1-(4-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4R,5R,6R)-5-hydroxy-4-{[(2R,3S,4S,5S,6S)-4-{[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2R)-2-methylpentanoyl]oxy}dodecan-4-yl (2S)-2-methylpentanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023513 (PGL K5)
RDKit 3D
194198 0 0 0 0 0 0 0 0999 V2000
-13.8390 -3.6440 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4351 -3.4802 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4638 -3.1687 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0424 -2.9998 1.9353 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2129 -2.7256 3.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4111 -1.7434 1.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0918 -0.6536 1.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2296 -1.6039 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0453 -1.3440 0.5102 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5108 -2.0558 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9591 -2.1006 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9538 -1.0062 -2.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7117 0.1742 -3.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1053 1.2522 -2.2690 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7553 2.4115 -3.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3969 0.7883 -1.5134 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023513 (PGL K5)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -13.839 -3.644 -0.592 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.435 -3.480 -0.075 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.464 -3.169 1.412 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.042 -3.000 1.935 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.213 -2.726 3.451 0.00 0.00 C+0 HETATM 6 C UNK 0 -10.411 -1.743 1.434 0.00 0.00 C+0 HETATM 7 O UNK 0 -11.092 -0.654 1.444 0.00 0.00 O+0 HETATM 8 O UNK 0 -9.230 -1.604 0.985 0.00 0.00 O+0 HETATM 9 C UNK 0 -8.045 -1.344 0.510 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.511 -2.056 -0.647 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.959 -2.101 -2.004 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.954 -1.006 -2.951 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.712 0.174 -3.178 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.105 1.252 -2.269 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.755 2.412 -3.116 0.00 0.00 C+0 HETATM 16 C UNK 0 -10.397 0.788 -1.513 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.917 1.848 -0.600 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.939 2.232 0.452 0.00 0.00 C+0 HETATM 19 O UNK 0 -11.319 0.567 -2.564 0.00 0.00 O+0 HETATM 20 C UNK 0 -11.871 -0.676 -2.595 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.004 -1.549 1.670 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.186 -0.602 2.770 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.194 -1.054 3.918 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.817 -1.093 3.442 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.205 -2.319 3.266 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.910 -2.464 2.770 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.220 -1.323 2.443 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.909 -1.462 1.950 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.244 -0.412 1.337 0.00 0.00 C+0 HETATM 30 O UNK 0 0.267 0.592 2.163 0.00 0.00 O+0 HETATM 31 C UNK 0 0.435 1.698 1.311 0.00 0.00 C+0 HETATM 32 C UNK 0 1.663 2.504 1.747 0.00 0.00 C+0 HETATM 33 C UNK 0 0.506 1.371 -0.143 0.00 0.00 C+0 HETATM 34 O UNK 0 1.241 2.443 -0.735 0.00 0.00 O+0 HETATM 35 C UNK 0 0.455 3.056 -1.704 0.00 0.00 C+0 HETATM 36 C UNK 0 1.347 0.132 -0.452 0.00 0.00 C+0 HETATM 37 O UNK 0 2.649 0.547 -0.431 0.00 0.00 O+0 HETATM 38 C UNK 0 3.314 0.197 -1.630 0.00 0.00 C+0 HETATM 39 O UNK 0 3.129 1.199 -2.579 0.00 0.00 O+0 HETATM 40 C UNK 0 4.129 2.038 -2.869 0.00 0.00 C+0 HETATM 41 C UNK 0 4.605 1.707 -4.298 0.00 0.00 C+0 HETATM 42 C UNK 0 5.323 1.952 -1.992 0.00 0.00 C+0 HETATM 43 O UNK 0 5.073 2.323 -0.675 0.00 0.00 O+0 HETATM 44 C UNK 0 5.777 0.482 -2.033 0.00 0.00 C+0 HETATM 45 O UNK 0 6.987 0.492 -1.363 0.00 0.00 O+0 HETATM 46 C UNK 0 8.041 0.091 -2.178 0.00 0.00 C+0 HETATM 47 O UNK 0 8.620 1.216 -2.804 0.00 0.00 O+0 HETATM 48 C UNK 0 9.445 1.958 -2.016 0.00 0.00 C+0 HETATM 49 C UNK 0 8.785 2.715 -0.904 0.00 0.00 C+0 HETATM 50 C UNK 0 10.569 1.107 -1.440 0.00 0.00 C+0 HETATM 51 O UNK 0 11.387 0.704 -2.482 0.00 0.00 O+0 HETATM 52 C UNK 0 12.709 1.121 -2.533 0.00 0.00 C+0 HETATM 53 O UNK 0 13.176 1.867 -1.636 0.00 0.00 O+0 HETATM 54 C UNK 0 13.593 0.675 -3.672 0.00 0.00 C+0 HETATM 55 C UNK 0 14.931 1.341 -3.495 0.00 0.00 C+0 HETATM 56 C UNK 0 9.951 -0.061 -0.652 0.00 0.00 C+0 HETATM 57 O UNK 0 11.041 -0.839 -0.302 0.00 0.00 O+0 HETATM 58 C UNK 0 11.336 -0.730 1.060 0.00 0.00 C+0 HETATM 59 C UNK 0 11.341 -2.037 1.753 0.00 0.00 C+0 HETATM 60 C UNK 0 11.809 -1.916 3.181 0.00 0.00 C+0 HETATM 61 O UNK 0 11.937 -3.180 3.759 0.00 0.00 O+0 HETATM 62 C UNK 0 13.100 -1.167 3.233 0.00 0.00 C+0 HETATM 63 O UNK 0 13.009 -0.069 4.108 0.00 0.00 O+0 HETATM 64 C UNK 0 13.952 -0.103 5.109 0.00 0.00 C+0 HETATM 65 C UNK 0 13.523 -0.679 1.849 0.00 0.00 C+0 HETATM 66 C UNK 0 14.183 -1.746 1.029 0.00 0.00 C+0 HETATM 67 O UNK 0 12.520 0.011 1.225 0.00 0.00 O+0 HETATM 68 C UNK 0 9.048 -0.796 -1.599 0.00 0.00 C+0 HETATM 69 O UNK 0 9.895 -1.226 -2.660 0.00 0.00 O+0 HETATM 70 C UNK 0 9.902 -2.618 -2.739 0.00 0.00 C+0 HETATM 71 C UNK 0 4.668 -0.330 -1.420 0.00 0.00 C+0 HETATM 72 O UNK 0 4.948 -0.553 -0.047 0.00 0.00 O+0 HETATM 73 C UNK 0 5.244 -1.896 0.110 0.00 0.00 C+0 HETATM 74 C UNK 0 0.938 -0.917 0.544 0.00 0.00 C+0 HETATM 75 O UNK 0 0.474 -2.095 -0.082 0.00 0.00 O+0 HETATM 76 C UNK 0 1.089 -3.237 0.413 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.800 -0.097 2.605 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.105 0.023 3.108 0.00 0.00 C+0 HETATM 79 O UNK 0 -6.654 0.683 2.428 0.00 0.00 O+0 HETATM 80 C UNK 0 -7.177 1.907 2.680 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.295 1.970 3.237 0.00 0.00 O+0 HETATM 82 C UNK 0 -6.472 3.142 2.340 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.398 4.318 2.538 0.00 0.00 C+0 HETATM 84 C UNK 0 -5.592 3.186 1.175 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.098 2.978 -0.189 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.079 4.043 -0.641 0.00 0.00 C+0 HETATM 87 H UNK 0 -14.205 -2.787 -1.171 0.00 0.00 H+0 HETATM 88 H UNK 0 -14.547 -3.834 0.256 0.00 0.00 H+0 HETATM 89 H UNK 0 -13.942 -4.548 -1.244 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.968 -4.506 -0.138 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.882 -2.755 -0.667 0.00 0.00 H+0 HETATM 92 H UNK 0 -12.968 -3.967 1.946 0.00 0.00 H+0 HETATM 93 H UNK 0 -12.997 -2.197 1.563 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.486 -3.904 1.731 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.176 -3.187 3.737 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.441 -3.281 4.024 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.268 -1.653 3.669 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.935 -0.231 0.289 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.246 -3.152 -0.341 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.410 -1.638 -0.705 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.402 -3.021 -2.489 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.035 -2.557 -2.078 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.018 -1.571 -4.020 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.785 -0.727 -3.130 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.687 -0.112 -3.774 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.190 0.782 -4.069 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.435 1.696 -1.597 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.757 2.123 -3.426 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.806 3.283 -2.455 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.052 2.638 -3.950 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.281 -0.143 -1.006 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.825 1.409 -0.100 0.00 0.00 H+0 HETATM 113 H UNK 0 -11.268 2.754 -1.189 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.904 1.944 0.307 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.335 1.899 1.466 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.971 3.371 0.593 0.00 0.00 H+0 HETATM 117 H UNK 0 -11.200 -1.537 -2.687 0.00 0.00 H+0 HETATM 118 H UNK 0 -12.504 -0.710 -3.539 0.00 0.00 H+0 HETATM 119 H UNK 0 -12.655 -0.817 -1.789 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.249 -2.590 2.032 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.016 -1.600 1.232 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.136 -0.490 3.258 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.284 -0.391 4.768 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.544 -2.063 4.206 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.745 -3.234 3.521 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.428 -3.416 2.629 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.028 0.114 0.722 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.444 2.358 1.479 0.00 0.00 H+0 HETATM 129 H UNK 0 2.164 2.969 0.881 0.00 0.00 H+0 HETATM 130 H UNK 0 1.387 3.330 2.438 0.00 0.00 H+0 HETATM 131 H UNK 0 2.396 1.851 2.256 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.484 1.335 -0.632 0.00 0.00 H+0 HETATM 133 H UNK 0 0.181 2.322 -2.479 0.00 0.00 H+0 HETATM 134 H UNK 0 0.978 3.943 -2.135 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.476 3.390 -1.177 0.00 0.00 H+0 HETATM 136 H UNK 0 1.029 -0.273 -1.441 0.00 0.00 H+0 HETATM 137 H UNK 0 2.634 -0.614 -2.072 0.00 0.00 H+0 HETATM 138 H UNK 0 3.848 3.117 -2.934 0.00 0.00 H+0 HETATM 139 H UNK 0 5.687 1.904 -4.370 0.00 0.00 H+0 HETATM 140 H UNK 0 3.980 2.234 -5.025 0.00 0.00 H+0 HETATM 141 H UNK 0 4.479 0.598 -4.446 0.00 0.00 H+0 HETATM 142 H UNK 0 6.145 2.570 -2.387 0.00 0.00 H+0 HETATM 143 H UNK 0 5.407 3.200 -0.430 0.00 0.00 H+0 HETATM 144 H UNK 0 5.937 0.200 -3.093 0.00 0.00 H+0 HETATM 145 H UNK 0 7.537 -0.391 -3.080 0.00 0.00 H+0 HETATM 146 H UNK 0 9.943 2.706 -2.677 0.00 0.00 H+0 HETATM 147 H UNK 0 8.104 3.485 -1.372 0.00 0.00 H+0 HETATM 148 H UNK 0 8.266 2.080 -0.180 0.00 0.00 H+0 HETATM 149 H UNK 0 9.585 3.320 -0.400 0.00 0.00 H+0 HETATM 150 H UNK 0 11.120 1.726 -0.726 0.00 0.00 H+0 HETATM 151 H UNK 0 13.707 -0.431 -3.511 0.00 0.00 H+0 HETATM 152 H UNK 0 13.087 0.910 -4.605 0.00 0.00 H+0 HETATM 153 H UNK 0 15.707 0.579 -3.787 0.00 0.00 H+0 HETATM 154 H UNK 0 15.085 1.637 -2.451 0.00 0.00 H+0 HETATM 155 H UNK 0 14.954 2.217 -4.174 0.00 0.00 H+0 HETATM 156 H UNK 0 9.438 0.424 0.207 0.00 0.00 H+0 HETATM 157 H UNK 0 10.547 -0.072 1.506 0.00 0.00 H+0 HETATM 158 H UNK 0 10.280 -2.431 1.827 0.00 0.00 H+0 HETATM 159 H UNK 0 11.876 -2.842 1.208 0.00 0.00 H+0 HETATM 160 H UNK 0 11.016 -1.349 3.726 0.00 0.00 H+0 HETATM 161 H UNK 0 12.625 -3.106 4.474 0.00 0.00 H+0 HETATM 162 H UNK 0 13.917 -1.808 3.611 0.00 0.00 H+0 HETATM 163 H UNK 0 13.910 -0.982 5.754 0.00 0.00 H+0 HETATM 164 H UNK 0 14.995 0.043 4.712 0.00 0.00 H+0 HETATM 165 H UNK 0 13.763 0.800 5.761 0.00 0.00 H+0 HETATM 166 H UNK 0 14.327 0.088 2.071 0.00 0.00 H+0 HETATM 167 H UNK 0 15.254 -1.506 0.789 0.00 0.00 H+0 HETATM 168 H UNK 0 14.232 -2.720 1.580 0.00 0.00 H+0 HETATM 169 H UNK 0 13.708 -1.875 0.014 0.00 0.00 H+0 HETATM 170 H UNK 0 8.623 -1.718 -1.129 0.00 0.00 H+0 HETATM 171 H UNK 0 8.874 -2.985 -2.925 0.00 0.00 H+0 HETATM 172 H UNK 0 10.506 -2.880 -3.632 0.00 0.00 H+0 HETATM 173 H UNK 0 10.368 -3.065 -1.855 0.00 0.00 H+0 HETATM 174 H UNK 0 4.767 -1.352 -1.919 0.00 0.00 H+0 HETATM 175 H UNK 0 4.361 -2.470 -0.219 0.00 0.00 H+0 HETATM 176 H UNK 0 5.427 -2.140 1.176 0.00 0.00 H+0 HETATM 177 H UNK 0 6.149 -2.184 -0.467 0.00 0.00 H+0 HETATM 178 H UNK 0 1.726 -1.150 1.295 0.00 0.00 H+0 HETATM 179 H UNK 0 2.181 -3.263 0.290 0.00 0.00 H+0 HETATM 180 H UNK 0 0.680 -4.084 -0.181 0.00 0.00 H+0 HETATM 181 H UNK 0 0.781 -3.344 1.487 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.272 0.793 2.352 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.512 0.994 3.226 0.00 0.00 H+0 HETATM 184 H UNK 0 -5.730 3.267 3.235 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.474 4.064 2.324 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.056 5.235 2.026 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.406 4.573 3.618 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.752 2.457 1.336 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.068 4.178 1.183 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.447 1.940 -0.398 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.221 3.096 -0.892 0.00 0.00 H+0 HETATM 192 H UNK 0 -7.482 3.830 -1.646 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.899 4.240 0.034 0.00 0.00 H+0 HETATM 194 H UNK 0 -6.439 4.967 -0.808 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 90 91 CONECT 3 2 4 92 93 CONECT 4 3 5 6 94 CONECT 5 4 95 96 97 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 21 98 CONECT 10 9 11 99 100 CONECT 11 10 12 101 102 CONECT 12 11 13 103 104 CONECT 13 12 14 105 106 CONECT 14 13 15 16 107 CONECT 15 14 108 109 110 CONECT 16 14 17 19 111 CONECT 17 16 18 112 113 CONECT 18 17 114 115 116 CONECT 19 16 20 CONECT 20 19 117 118 119 CONECT 21 9 22 120 121 CONECT 22 21 23 79 122 CONECT 23 22 24 123 124 CONECT 24 23 25 78 CONECT 25 24 26 125 CONECT 26 25 27 126 CONECT 27 26 28 77 CONECT 28 27 29 CONECT 29 28 30 74 127 CONECT 30 29 31 CONECT 31 30 32 33 128 CONECT 32 31 129 130 131 CONECT 33 31 34 36 132 CONECT 34 33 35 CONECT 35 34 133 134 135 CONECT 36 33 37 74 136 CONECT 37 36 38 CONECT 38 37 39 71 137 CONECT 39 38 40 CONECT 40 39 41 42 138 CONECT 41 40 139 140 141 CONECT 42 40 43 44 142 CONECT 43 42 143 CONECT 44 42 45 71 144 CONECT 45 44 46 CONECT 46 45 47 68 145 CONECT 47 46 48 CONECT 48 47 49 50 146 CONECT 49 48 147 148 149 CONECT 50 48 51 56 150 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 151 152 CONECT 55 54 153 154 155 CONECT 56 50 57 68 156 CONECT 57 56 58 CONECT 58 57 59 67 157 CONECT 59 58 60 158 159 CONECT 60 59 61 62 160 CONECT 61 60 161 CONECT 62 60 63 65 162 CONECT 63 62 64 CONECT 64 63 163 164 165 CONECT 65 62 66 67 166 CONECT 66 65 167 168 169 CONECT 67 65 58 CONECT 68 56 69 46 170 CONECT 69 68 70 CONECT 70 69 171 172 173 CONECT 71 44 72 38 174 CONECT 72 71 73 CONECT 73 72 175 176 177 CONECT 74 36 75 29 178 CONECT 75 74 76 CONECT 76 75 179 180 181 CONECT 77 27 78 182 CONECT 78 77 24 183 CONECT 79 22 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 84 184 CONECT 83 82 185 186 187 CONECT 84 82 85 188 189 CONECT 85 84 86 190 191 CONECT 86 85 192 193 194 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 4 CONECT 95 5 CONECT 96 5 CONECT 97 5 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 14 CONECT 108 15 CONECT 109 15 CONECT 110 15 CONECT 111 16 CONECT 112 17 CONECT 113 17 CONECT 114 18 CONECT 115 18 CONECT 116 18 CONECT 117 20 CONECT 118 20 CONECT 119 20 CONECT 120 21 CONECT 121 21 CONECT 122 22 CONECT 123 23 CONECT 124 23 CONECT 125 25 CONECT 126 26 CONECT 127 29 CONECT 128 31 CONECT 129 32 CONECT 130 32 CONECT 131 32 CONECT 132 33 CONECT 133 35 CONECT 134 35 CONECT 135 35 CONECT 136 36 CONECT 137 38 CONECT 138 40 CONECT 139 41 CONECT 140 41 CONECT 141 41 CONECT 142 42 CONECT 143 43 CONECT 144 44 CONECT 145 46 CONECT 146 48 CONECT 147 49 CONECT 148 49 CONECT 149 49 CONECT 150 50 CONECT 151 54 CONECT 152 54 CONECT 153 55 CONECT 154 55 CONECT 155 55 CONECT 156 56 CONECT 157 58 CONECT 158 59 CONECT 159 59 CONECT 160 60 CONECT 161 61 CONECT 162 62 CONECT 163 64 CONECT 164 64 CONECT 165 64 CONECT 166 65 CONECT 167 66 CONECT 168 66 CONECT 169 66 CONECT 170 68 CONECT 171 70 CONECT 172 70 CONECT 173 70 CONECT 174 71 CONECT 175 73 CONECT 176 73 CONECT 177 73 CONECT 178 74 CONECT 179 76 CONECT 180 76 CONECT 181 76 CONECT 182 77 CONECT 183 78 CONECT 184 82 CONECT 185 83 CONECT 186 83 CONECT 187 83 CONECT 188 84 CONECT 189 84 CONECT 190 85 CONECT 191 85 CONECT 192 86 CONECT 193 86 CONECT 194 86 MASTER 0 0 0 0 0 0 0 0 194 0 396 0 END SMILES for NP0023513 (PGL K5)[H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(O[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@@]4([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC5=C([H])C([H])=C(C([H])=C5[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]4([H])OC([H])([H])[H])[C@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]1([H])OC([H])([H])[H] INCHI for NP0023513 (PGL K5)InChI=1S/C64H108O22/c1-18-24-36(6)60(68)80-44(27-23-22-26-35(5)47(20-3)70-12)33-45(81-61(69)37(7)25-19-2)32-42-28-30-43(31-29-42)82-62-58(74-16)55(52(72-14)40(10)78-62)86-63-57(73-15)54(50(67)38(8)77-63)85-64-59(75-17)56(53(41(11)79-64)83-48(66)21-4)84-49-34-46(65)51(71-13)39(9)76-49/h28-31,35-41,44-47,49-59,62-65,67H,18-27,32-34H2,1-17H3/t35-,36+,37-,38-,39-,40+,41+,44-,45-,46-,47-,49+,50-,51-,52-,53+,54-,55-,56+,57-,58+,59+,62-,63-,64-/m1/s1 3D Structure for NP0023513 (PGL K5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H108O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1229.5460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1228.73323 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,9R,10R)-1-(4-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4R,5R,6R)-5-hydroxy-4-{[(2R,3S,4S,5S,6S)-4-{[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2R)-2-methylpentanoyl]oxy}dodecan-4-yl (2S)-2-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,9R,10R)-1-(4-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4R,5R,6R)-5-hydroxy-4-{[(2R,3S,4S,5S,6S)-4-{[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-3-methoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2R)-2-methylpentanoyl]oxy}dodecan-4-yl (2S)-2-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(O[C@H]2OC(C)[C@@H](OC)C(O[C@H]3OC(C)[C@@H](O)C(O[C@H]4OC(C)[C@H](OC(=O)CC)C(O[C@H]5CC(O)[C@H](OC)C(C)O5)C4OC)C3OC)C2OC)C=C1)OC(=O)C(C)CCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H108O22/c1-18-24-36(6)60(68)80-44(27-23-22-26-35(5)47(20-3)70-12)33-45(81-61(69)37(7)25-19-2)32-42-28-30-43(31-29-42)82-62-58(74-16)55(52(72-14)40(10)78-62)86-63-57(73-15)54(50(67)38(8)77-63)85-64-59(75-17)56(53(41(11)79-64)83-48(66)21-4)84-49-34-46(65)51(71-13)39(9)76-49/h28-31,35-41,44-47,49-59,62-65,67H,18-27,32-34H2,1-17H3/t35?,36?,37?,38?,39?,40?,41?,44?,45?,46?,47?,49-,50+,51+,52+,53-,54?,55?,56?,57?,58?,59?,62+,63+,64+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LUMRLSUXJDOLON-OYZUSNTESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA019098 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445558 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588425 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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