Showing NP-Card for Funisamine (NP0018468)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:05:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:28:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018468 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Funisamine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Funisamine is found in Streptosporangium. Funisamine was first documented in 2018 (PMID: 30030223). Based on a literature review very few articles have been published on (2E,4E,6E,8E,13S,14E,16E,18E,20E,22E,24E,26E,29S,33S,35R,36E,39S,41R,43R,45R,47S,49R,51S)-56-amino-13,33,35,39,41,43,45,47,49,51,53-undecahydroxy-14,30,32-trimethyl-31-oxo-12-propyl-29-(sulfooxy)hexapentaconta-2,4,6,8,14,16,18,20,22,24,26,36-dodecaenoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0018468 (Funisamine)
Mrv1652307042107403D
181180 0 0 0 0 999 V2000
-5.8103 0.3378 9.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8294 -0.3422 9.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2705 -1.3586 8.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2882 -1.1258 7.1957 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5743 -0.1798 6.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9303 1.2406 6.3582 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0072 1.9532 5.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7388 1.3257 3.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7848 1.9403 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 1.2169 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4852 1.7202 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 0.9103 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 1.3575 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7685 0.4958 -3.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 0.8116 -4.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 1.9280 -5.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 -0.1600 -5.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 -1.3244 7.4527 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3939 -0.4888 8.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 -1.0850 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2378 -1.8375 4.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 -0.2867 6.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -0.0506 5.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 0.6747 4.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 0.8583 3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 1.5229 3.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 1.6654 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 2.2524 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 2.3602 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 2.8486 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 2.8148 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0248 3.2357 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 3.0993 -3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7930 3.4546 -4.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 3.2433 -6.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1515 2.6528 -6.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8789 1.4156 -5.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 0.2931 -5.5929 S 0 0 1 0 0 6 0 0 0 0 0 0
5.3458 -1.0730 -5.7927 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0647 0.3117 -6.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 0.1502 -4.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 2.9084 -7.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2529 4.3650 -7.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 2.1410 -7.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 1.3805 -6.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 2.1365 -8.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2619 0.8867 -8.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 3.3405 -8.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2291 3.2778 -9.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 3.3116 -7.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3769 4.5027 -7.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3246 4.4637 -8.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 4.6426 -5.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 3.6139 -4.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 3.8432 -3.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3089 3.6802 -2.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1953 4.5674 -2.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 2.3808 -1.8052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1269 1.6962 -2.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1924 2.6390 -2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 0.4778 -2.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1527 -0.6346 -1.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8434 -1.0864 -2.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0693 -3.0455 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8739 -3.3856 -1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 -4.1730 -0.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4734 -5.4974 -0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1603 -5.8216 0.8446 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.2870 -6.1551 3.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9312 -5.0577 4.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 -4.8499 3.6590 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.7385 -6.7141 6.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.2642 1.1567 9.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 -0.4351 10.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3071 0.8240 10.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6020 0.3428 8.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4670 -0.9436 9.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9390 -2.2307 8.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 -2.1771 6.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3299 -0.6183 5.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -0.0938 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 1.7776 6.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9045 1.3150 6.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 2.9918 4.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 0.2590 3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0706 2.9536 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 0.1796 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7646 2.7271 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8652 -0.1163 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 2.3580 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 -0.5278 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 -0.5844 -6.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 -2.3627 7.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3950 0.4613 8.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1196 -2.4663 5.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -1.2620 4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -2.5424 4.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 0.1664 7.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -0.4836 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 1.1201 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 0.4253 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 1.9328 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 1.2503 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 2.6616 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 1.9536 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 3.2418 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 2.3618 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8583 3.6693 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 2.6272 -3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7051 3.8881 -4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6308 4.2348 -6.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 2.6137 -6.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4918 3.3433 -5.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 0.1898 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 2.5340 -8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 4.9071 -7.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 4.4830 -8.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 4.8455 -7.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5337 2.1082 -9.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 0.9141 -9.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 0.7752 -7.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -0.0013 -8.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 4.2577 -8.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 2.6647 -9.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 3.1591 -6.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 2.4156 -7.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 5.4132 -7.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 3.7914 -7.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0322 2.2411 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4419 -6.9307 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -6.3631 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4201 -3.7170 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7275 -3.2959 4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 -4.4906 5.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -5.8320 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -4.1606 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -3.9810 5.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -5.4471 6.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -4.9336 3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 -6.5563 4.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1243 -6.1953 5.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5105 -4.7792 6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 -6.4056 7.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 -7.7218 6.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6716 -7.2478 7.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 -7.3368 8.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 5 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 2 0 0 0 0
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9 10 2 0 0 0 0
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11 12 2 0 0 0 0
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15 16 2 0 0 0 0
15 17 1 0 0 0 0
4 18 1 0 0 0 0
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3 89 1 0 0 0 0
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6 93 1 0 0 0 0
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14102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 1 0 0 0
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46130 1 6 0 0 0
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82181 1 0 0 0 0
M END
3D MOL for NP0018468 (Funisamine)
RDKit 3D
181180 0 0 0 0 0 0 0 0999 V2000
-5.8103 0.3378 9.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8294 -0.3422 9.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2705 -1.3586 8.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 -1.1258 7.1957 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5743 -0.1798 6.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 1.2406 6.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0072 1.9532 5.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7388 1.3257 3.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7848 1.9403 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 1.2169 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4852 1.7202 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 0.9103 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 1.3575 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7685 0.4958 -3.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 0.8116 -4.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 1.9280 -5.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 -0.1600 -5.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 -1.3244 7.4527 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3939 -0.4888 8.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 -1.0850 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2378 -1.8375 4.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 -0.2867 6.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -0.0506 5.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 0.6747 4.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 0.8583 3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 1.5229 3.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 1.6654 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 2.2524 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 2.3602 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 2.8486 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 2.8148 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0248 3.2357 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 3.0993 -3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7930 3.4546 -4.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 3.2433 -6.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1515 2.6528 -6.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8789 1.4156 -5.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 0.2931 -5.5929 S 0 0 1 0 0 6 0 0 0 0 0 0
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6.7568 0.1502 -4.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 2.9084 -7.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.1955 2.1410 -7.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2219 3.3405 -8.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2291 3.2778 -9.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 3.3116 -7.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8614 2.3808 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 1.6962 -2.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1924 2.6390 -2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 0.4778 -2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -0.6346 -1.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8434 -1.0864 -2.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -1.8355 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -3.0455 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8739 -3.3856 -1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 -4.1730 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -5.4974 -0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6414 -6.3589 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5885 -5.6800 2.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.6535 -4.3548 3.9149 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9312 -5.0577 4.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 -4.8499 3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8663 -4.9777 4.9472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1790 -5.8846 5.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -5.5465 4.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1798 -5.7499 5.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7385 -6.7141 6.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3089 1.1201 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 0.4253 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 1.9328 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 1.2503 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 2.6616 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 1.9536 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 3.2418 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 2.3618 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8583 3.6693 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 2.6272 -3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7051 3.8881 -4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6308 4.2348 -6.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 2.6137 -6.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4918 3.3433 -5.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 0.1898 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 2.5340 -8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 4.9071 -7.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 4.4830 -8.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 4.8455 -7.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4401 0.9141 -9.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 0.7752 -7.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -0.0013 -8.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3230 2.5964 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2333 1.3893 -3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 2.2411 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 0.0884 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 0.8836 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2901 -4.2445 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0319 -5.8320 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9472 -3.9810 5.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -5.4471 6.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1243 -6.1953 5.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5105 -4.7792 6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 -6.4056 7.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 -7.7218 6.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6716 -7.2478 7.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 -7.3368 8.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
15 17 1 0
4 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
38 37 1 1
38 39 2 0
38 40 2 0
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36 42 1 0
42 43 1 0
42 44 1 0
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46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
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56 57 1 0
56 58 1 0
58 59 1 0
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71 72 1 0
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76 77 1 0
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2 86 1 0
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3 88 1 0
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4 90 1 6
5 91 1 0
5 92 1 0
6 93 1 0
6 94 1 0
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10 98 1 0
11 99 1 0
12100 1 0
13101 1 0
14102 1 0
17103 1 0
18104 1 1
19105 1 0
21106 1 0
21107 1 0
21108 1 0
22109 1 0
23110 1 0
24111 1 0
25112 1 0
26113 1 0
27114 1 0
28115 1 0
29116 1 0
30117 1 0
31118 1 0
32119 1 0
33120 1 0
34121 1 0
35122 1 0
35123 1 0
36124 1 1
41125 1 0
42126 1 6
43127 1 0
43128 1 0
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47131 1 0
47132 1 0
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49135 1 0
50136 1 0
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51138 1 6
52139 1 0
53140 1 0
54141 1 0
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60149 1 0
61150 1 0
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72165 1 0
73166 1 0
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74168 1 1
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76170 1 0
76171 1 0
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78173 1 0
79174 1 0
79175 1 0
80176 1 0
80177 1 0
81178 1 0
81179 1 0
82180 1 0
82181 1 0
M END
3D SDF for NP0018468 (Funisamine)
Mrv1652307042107403D
181180 0 0 0 0 999 V2000
-5.8103 0.3378 9.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8294 -0.3422 9.1175 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2705 -1.3586 8.2229 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2882 -1.1258 7.1957 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5743 -0.1798 6.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9303 1.2406 6.3582 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0072 1.9532 5.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7388 1.3257 3.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7848 1.9403 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 1.2169 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4852 1.7202 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 0.9103 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 1.3575 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7685 0.4958 -3.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 0.8116 -4.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 1.9280 -5.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 -0.1600 -5.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 -1.3244 7.4527 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3939 -0.4888 8.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 -1.0850 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2378 -1.8375 4.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 -0.2867 6.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -0.0506 5.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 0.6747 4.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 0.8583 3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 1.5229 3.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 1.6654 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 2.2524 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 2.3602 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 2.8486 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 2.8148 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0248 3.2357 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 3.0993 -3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7930 3.4546 -4.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 3.2433 -6.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1515 2.6528 -6.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8789 1.4156 -5.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 0.2931 -5.5929 S 0 0 1 0 0 6 0 0 0 0 0 0
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7.0647 0.3117 -6.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 0.1502 -4.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 2.9084 -7.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2529 4.3650 -7.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 2.1410 -7.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 1.3805 -6.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 2.1365 -8.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2619 0.8867 -8.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 3.3405 -8.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2291 3.2778 -9.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 3.3116 -7.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3769 4.5027 -7.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3246 4.4637 -8.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 4.6426 -5.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 3.6139 -4.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 3.8432 -3.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3089 3.6802 -2.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1953 4.5674 -2.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 2.3808 -1.8052 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1269 1.6962 -2.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1924 2.6390 -2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 0.4778 -2.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1527 -0.6346 -1.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8434 -1.0864 -2.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -1.8355 -1.2249 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0693 -3.0455 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8739 -3.3856 -1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 -4.1730 -0.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4734 -5.4974 -0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6414 -6.3589 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 -5.8216 0.8446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5885 -5.6800 2.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2870 -6.1551 3.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8728 -4.2785 2.5966 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6535 -4.3548 3.9149 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9312 -5.0577 4.8353 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0275 -4.8499 3.6590 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8663 -4.9777 4.9472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1790 -5.8846 5.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -5.5465 4.5216 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1798 -5.7499 5.6003 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7385 -6.7141 6.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8222 -6.8399 7.6546 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.2642 1.1567 9.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1603 -0.4351 10.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3071 0.8240 10.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6020 0.3428 8.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4670 -0.9436 9.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1797 -1.8740 7.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9390 -2.2307 8.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 -2.1771 6.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3299 -0.6183 5.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -0.0938 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 1.7776 6.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9045 1.3150 6.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2840 2.9918 4.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 0.2590 3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0706 2.9536 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 0.1796 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8652 -0.1163 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 2.3580 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 -0.5278 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0419 -0.5844 -6.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 -2.3627 7.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3950 0.4613 8.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1196 -2.4663 5.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 -1.2620 4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -2.5424 4.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 0.1664 7.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -0.4836 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 1.1201 5.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 0.4253 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1668 1.9328 4.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7011 1.2503 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 2.6616 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 1.9536 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 3.2418 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2218 2.3618 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8583 3.6693 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9911 2.6272 -3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7051 3.8881 -4.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6308 4.2348 -6.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3250 2.6137 -6.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4918 3.3433 -5.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9958 0.1898 -3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1103 2.5340 -8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2326 4.9071 -7.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 4.4830 -8.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 4.8455 -7.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5337 2.1082 -9.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 0.9141 -9.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9319 0.7752 -7.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -0.0013 -8.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 4.2577 -8.6914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 2.6647 -9.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 3.1591 -6.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 2.4156 -7.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 5.4132 -7.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 3.7914 -7.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5448 5.5859 -5.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 2.7017 -5.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8621 3.1414 -3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 4.8703 -3.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0317 4.1598 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 5.4808 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 2.5964 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 1.7076 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 1.3893 -3.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 2.2411 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 0.0884 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 0.8836 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 -0.3361 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -0.5294 -3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 -1.4611 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4093 -2.0119 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6126 -2.8665 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2870 -3.3567 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 -3.8952 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2901 -4.2445 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1440 -5.9671 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -5.8597 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1787 -5.3496 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 -6.9307 0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 -6.3631 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2181 -6.0291 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -3.7170 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 -3.7368 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 -3.2959 4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 -4.4906 5.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -5.8320 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -4.1606 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -3.9810 5.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 -5.4471 6.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6007 -4.9336 3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 -6.5563 4.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1243 -6.1953 5.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5105 -4.7792 6.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 -6.4056 7.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 -7.7218 6.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6716 -7.2478 7.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 -7.3368 8.5042 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
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
4 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
38 37 1 1 0 0 0
38 39 2 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 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
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 0 0 0 0
2 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 6 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
7 95 1 0 0 0 0
8 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
11 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 0 0 0 0
14102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 1 0 0 0
19105 1 0 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
21108 1 0 0 0 0
22109 1 0 0 0 0
23110 1 0 0 0 0
24111 1 0 0 0 0
25112 1 0 0 0 0
26113 1 0 0 0 0
27114 1 0 0 0 0
28115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
32119 1 0 0 0 0
33120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
35123 1 0 0 0 0
36124 1 1 0 0 0
41125 1 0 0 0 0
42126 1 6 0 0 0
43127 1 0 0 0 0
43128 1 0 0 0 0
43129 1 0 0 0 0
46130 1 6 0 0 0
47131 1 0 0 0 0
47132 1 0 0 0 0
47133 1 0 0 0 0
48134 1 6 0 0 0
49135 1 0 0 0 0
50136 1 0 0 0 0
50137 1 0 0 0 0
51138 1 6 0 0 0
52139 1 0 0 0 0
53140 1 0 0 0 0
54141 1 0 0 0 0
55142 1 0 0 0 0
55143 1 0 0 0 0
56144 1 1 0 0 0
57145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
59148 1 6 0 0 0
60149 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
62152 1 1 0 0 0
63153 1 0 0 0 0
64154 1 0 0 0 0
64155 1 0 0 0 0
65156 1 1 0 0 0
66157 1 0 0 0 0
67158 1 0 0 0 0
67159 1 0 0 0 0
68160 1 6 0 0 0
69161 1 0 0 0 0
70162 1 0 0 0 0
70163 1 0 0 0 0
71164 1 6 0 0 0
72165 1 0 0 0 0
73166 1 0 0 0 0
73167 1 0 0 0 0
74168 1 1 0 0 0
75169 1 0 0 0 0
76170 1 0 0 0 0
76171 1 0 0 0 0
77172 1 1 0 0 0
78173 1 0 0 0 0
79174 1 0 0 0 0
79175 1 0 0 0 0
80176 1 0 0 0 0
80177 1 0 0 0 0
81178 1 0 0 0 0
81179 1 0 0 0 0
82180 1 0 0 0 0
82181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018468
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H99NO18S/c1-5-28-48(30-23-19-15-12-13-17-21-25-35-60(74)75)61(76)45(2)29-22-18-14-10-8-6-7-9-11-16-20-24-34-59(81-82(78,79)80)47(4)62(77)46(3)58(73)44-51(66)32-26-31-49(64)37-52(67)39-54(69)41-56(71)43-57(72)42-55(70)40-53(68)38-50(65)33-27-36-63/h6-22,24-26,29,32,35,46-59,61,64-73,76H,5,23,27-28,30-31,33-34,36-44,63H2,1-4H3,(H,74,75)(H,78,79,80)/b8-6+,9-7+,13-12+,14-10+,16-11+,19-15+,21-17+,22-18+,24-20+,32-26+,35-25+,45-29+/t46-,47-,48-,49-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,61+/m0/s1
> <INCHI_KEY>
PMPYCYRZJJMQNV-VIXGWTSLSA-N
> <FORMULA>
C62H99NO18S
> <MOLECULAR_WEIGHT>
1178.52
> <EXACT_MASS>
1177.658286526
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
132.00056037239597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E,8E,13S,14E,16E,18E,20E,22E,24E,26E,29S,30S,32S,33S,35R,36E,39S,41R,43R,45R,47S,49R,51S,53S)-56-amino-13,33,35,39,41,43,45,47,49,51,53-undecahydroxy-14,30,32-trimethyl-31-oxo-12-propyl-29-(sulfooxy)hexapentaconta-2,4,6,8,14,16,18,20,22,24,26,36-dodecaenoic acid
> <ALOGPS_LOGP>
1.08
> <JCHEM_LOGP>
2.361313493457685
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.513520766825265
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4203858100401883
> <JCHEM_PKA_STRONGEST_BASIC>
9.902627000359947
> <JCHEM_POLAR_SURFACE_AREA>
366.52000000000004
> <JCHEM_REFRACTIVITY>
334.89270000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,13S,14E,16E,18E,20E,22E,24E,26E,29S,30S,32S,33S,35R,36E,39S,41R,43R,45R,47S,49R,51S,53S)-56-amino-13,33,35,39,41,43,45,47,49,51,53-undecahydroxy-14,30,32-trimethyl-31-oxo-12-propyl-29-(sulfooxy)hexapentaconta-2,4,6,8,14,16,18,20,22,24,26,36-dodecaenoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0018468 (Funisamine)
RDKit 3D
181180 0 0 0 0 0 0 0 0999 V2000
-5.8103 0.3378 9.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8294 -0.3422 9.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2705 -1.3586 8.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 -1.1258 7.1957 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5743 -0.1798 6.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9303 1.2406 6.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0072 1.9532 5.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7388 1.3257 3.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7848 1.9403 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 1.2169 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4852 1.7202 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 0.9103 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 1.3575 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7685 0.4958 -3.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 0.8116 -4.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0054 1.9280 -5.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 -0.1600 -5.5268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8095 -1.3244 7.4527 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3939 -0.4888 8.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 -1.0850 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2378 -1.8375 4.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 -0.2867 6.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -0.0506 5.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0822 0.6747 4.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5799 0.8583 3.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 1.5229 3.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 1.6654 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 2.2524 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 2.3602 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 2.8486 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0452 2.8148 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0248 3.2357 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9213 3.0993 -3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7930 3.4546 -4.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 3.2433 -6.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1515 2.6528 -6.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8789 1.4156 -5.7670 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0441 0.2931 -5.5929 S 0 0 1 0 0 6 0 0 0 0 0 0
5.3458 -1.0730 -5.7927 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0647 0.3117 -6.7183 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7568 0.1502 -4.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4600 2.9084 -7.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2529 4.3650 -7.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 2.1410 -7.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 1.3805 -6.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 2.1365 -8.6427 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2619 0.8867 -8.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 3.3405 -8.4822 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2291 3.2778 -9.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 3.3116 -7.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 4.5027 -7.0328 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3246 4.4637 -8.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0964 4.6426 -5.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2446 3.6139 -4.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 3.8432 -3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 3.6802 -2.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1953 4.5674 -2.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 2.3808 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 1.6962 -2.6827 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1924 2.6390 -2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7521 0.4778 -2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1527 -0.6346 -1.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8434 -1.0864 -2.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 -1.8355 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -3.0455 -0.8346 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8739 -3.3856 -1.9463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 -4.1730 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -5.4974 -0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6414 -6.3589 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 -5.8216 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -5.6800 2.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2870 -6.1551 3.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.5230 -7.3368 8.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0018468 (Funisamine)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 -5.810 0.338 9.977 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.829 -0.342 9.117 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.271 -1.359 8.223 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.288 -1.126 7.196 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.574 -0.180 6.091 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.930 1.241 6.358 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.007 1.953 5.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.739 1.326 3.886 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.785 1.940 2.537 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.476 1.217 1.487 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.485 1.720 0.124 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.139 0.910 -0.886 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.126 1.357 -2.254 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.769 0.496 -3.206 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.713 0.812 -4.619 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.005 1.928 -5.119 0.00 0.00 O+0 HETATM 17 O UNK 0 -4.308 -0.160 -5.527 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.809 -1.324 7.453 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.394 -0.489 8.457 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.000 -1.085 6.234 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.238 -1.837 4.968 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.942 -0.287 6.262 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.181 -0.051 5.046 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.082 0.675 4.969 0.00 0.00 C+0 HETATM 25 C UNK 0 0.580 0.858 3.667 0.00 0.00 C+0 HETATM 26 C UNK 0 1.708 1.523 3.516 0.00 0.00 C+0 HETATM 27 C UNK 0 2.257 1.665 2.179 0.00 0.00 C+0 HETATM 28 C UNK 0 3.380 2.252 1.879 0.00 0.00 C+0 HETATM 29 C UNK 0 3.820 2.360 0.510 0.00 0.00 C+0 HETATM 30 C UNK 0 4.908 2.849 0.013 0.00 0.00 C+0 HETATM 31 C UNK 0 5.045 2.815 -1.433 0.00 0.00 C+0 HETATM 32 C UNK 0 6.025 3.236 -2.185 0.00 0.00 C+0 HETATM 33 C UNK 0 5.921 3.099 -3.659 0.00 0.00 C+0 HETATM 34 C UNK 0 6.793 3.455 -4.540 0.00 0.00 C+0 HETATM 35 C UNK 0 6.487 3.243 -6.008 0.00 0.00 C+0 HETATM 36 C UNK 0 5.152 2.653 -6.220 0.00 0.00 C+0 HETATM 37 O UNK 0 4.879 1.416 -5.767 0.00 0.00 O+0 HETATM 38 S UNK 0 6.044 0.293 -5.593 0.00 0.00 S+0 HETATM 39 O UNK 0 5.346 -1.073 -5.793 0.00 0.00 O+0 HETATM 40 O UNK 0 7.065 0.312 -6.718 0.00 0.00 O+0 HETATM 41 O UNK 0 6.757 0.150 -4.088 0.00 0.00 O+0 HETATM 42 C UNK 0 4.460 2.908 -7.549 0.00 0.00 C+0 HETATM 43 C UNK 0 4.253 4.365 -7.803 0.00 0.00 C+0 HETATM 44 C UNK 0 3.196 2.141 -7.611 0.00 0.00 C+0 HETATM 45 O UNK 0 2.969 1.381 -6.636 0.00 0.00 O+0 HETATM 46 C UNK 0 2.172 2.136 -8.643 0.00 0.00 C+0 HETATM 47 C UNK 0 1.262 0.887 -8.462 0.00 0.00 C+0 HETATM 48 C UNK 0 1.222 3.341 -8.482 0.00 0.00 C+0 HETATM 49 O UNK 0 0.229 3.278 -9.501 0.00 0.00 O+0 HETATM 50 C UNK 0 0.515 3.312 -7.137 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.377 4.503 -7.033 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.325 4.464 -8.063 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.096 4.643 -5.758 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.245 3.614 -4.874 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.980 3.843 -3.621 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.309 3.680 -2.339 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.195 4.567 -2.306 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.861 2.381 -1.805 0.00 0.00 C+0 HETATM 59 C UNK 0 0.127 1.696 -2.683 0.00 0.00 C+0 HETATM 60 O UNK 0 1.192 2.639 -2.845 0.00 0.00 O+0 HETATM 61 C UNK 0 0.752 0.478 -2.037 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.153 -0.635 -1.648 0.00 0.00 C+0 HETATM 63 O UNK 0 -0.843 -1.086 -2.799 0.00 0.00 O+0 HETATM 64 C UNK 0 0.730 -1.835 -1.225 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.069 -3.046 -0.835 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.874 -3.386 -1.946 0.00 0.00 O+0 HETATM 67 C UNK 0 0.964 -4.173 -0.777 0.00 0.00 C+0 HETATM 68 C UNK 0 0.473 -5.497 -0.430 0.00 0.00 C+0 HETATM 69 O UNK 0 1.641 -6.359 -0.478 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.160 -5.822 0.845 0.00 0.00 C+0 HETATM 71 C UNK 0 0.589 -5.680 2.119 0.00 0.00 C+0 HETATM 72 O UNK 0 -0.287 -6.155 3.197 0.00 0.00 O+0 HETATM 73 C UNK 0 0.873 -4.279 2.597 0.00 0.00 C+0 HETATM 74 C UNK 0 1.654 -4.355 3.915 0.00 0.00 C+0 HETATM 75 O UNK 0 0.931 -5.058 4.835 0.00 0.00 O+0 HETATM 76 C UNK 0 3.027 -4.850 3.659 0.00 0.00 C+0 HETATM 77 C UNK 0 3.866 -4.978 4.947 0.00 0.00 C+0 HETATM 78 O UNK 0 3.179 -5.885 5.737 0.00 0.00 O+0 HETATM 79 C UNK 0 5.179 -5.547 4.522 0.00 0.00 C+0 HETATM 80 C UNK 0 6.180 -5.750 5.600 0.00 0.00 C+0 HETATM 81 C UNK 0 5.739 -6.714 6.658 0.00 0.00 C+0 HETATM 82 N UNK 0 6.822 -6.840 7.655 0.00 0.00 N+0 HETATM 83 H UNK 0 -5.264 1.157 9.515 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.160 -0.435 10.470 0.00 0.00 H+0 HETATM 85 H UNK 0 -6.307 0.824 10.881 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.602 0.343 8.727 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.467 -0.944 9.888 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.180 -1.874 7.720 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.939 -2.231 8.908 0.00 0.00 H+0 HETATM 90 H UNK 0 -5.431 -2.177 6.549 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.330 -0.618 5.381 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.580 -0.094 5.529 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.180 1.778 6.926 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.904 1.315 6.840 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.284 2.992 4.937 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.466 0.259 3.938 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.071 2.954 2.441 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.201 0.180 1.657 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.765 2.727 -0.124 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.865 -0.116 -0.599 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.382 2.358 -2.533 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.499 -0.528 -2.905 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.042 -0.584 -6.092 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.581 -2.363 7.782 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.395 0.461 8.233 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.120 -2.466 5.096 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.294 -1.262 4.062 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.374 -2.542 4.846 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.690 0.166 7.212 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.513 -0.484 4.127 0.00 0.00 H+0 HETATM 111 H UNK 0 0.309 1.120 5.863 0.00 0.00 H+0 HETATM 112 H UNK 0 0.127 0.425 2.769 0.00 0.00 H+0 HETATM 113 H UNK 0 2.167 1.933 4.404 0.00 0.00 H+0 HETATM 114 H UNK 0 1.701 1.250 1.329 0.00 0.00 H+0 HETATM 115 H UNK 0 3.992 2.662 2.664 0.00 0.00 H+0 HETATM 116 H UNK 0 3.106 1.954 -0.234 0.00 0.00 H+0 HETATM 117 H UNK 0 5.631 3.242 0.679 0.00 0.00 H+0 HETATM 118 H UNK 0 4.222 2.362 -2.022 0.00 0.00 H+0 HETATM 119 H UNK 0 6.858 3.669 -1.688 0.00 0.00 H+0 HETATM 120 H UNK 0 4.991 2.627 -3.971 0.00 0.00 H+0 HETATM 121 H UNK 0 7.705 3.888 -4.189 0.00 0.00 H+0 HETATM 122 H UNK 0 6.631 4.235 -6.465 0.00 0.00 H+0 HETATM 123 H UNK 0 7.325 2.614 -6.390 0.00 0.00 H+0 HETATM 124 H UNK 0 4.492 3.343 -5.515 0.00 0.00 H+0 HETATM 125 H UNK 0 5.996 0.190 -3.435 0.00 0.00 H+0 HETATM 126 H UNK 0 5.110 2.534 -8.385 0.00 0.00 H+0 HETATM 127 H UNK 0 5.233 4.907 -7.688 0.00 0.00 H+0 HETATM 128 H UNK 0 4.013 4.483 -8.885 0.00 0.00 H+0 HETATM 129 H UNK 0 3.458 4.846 -7.222 0.00 0.00 H+0 HETATM 130 H UNK 0 2.534 2.108 -9.662 0.00 0.00 H+0 HETATM 131 H UNK 0 0.440 0.914 -9.172 0.00 0.00 H+0 HETATM 132 H UNK 0 0.932 0.775 -7.432 0.00 0.00 H+0 HETATM 133 H UNK 0 1.900 -0.001 -8.717 0.00 0.00 H+0 HETATM 134 H UNK 0 1.766 4.258 -8.691 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.483 2.665 -9.209 0.00 0.00 H+0 HETATM 136 H UNK 0 1.202 3.159 -6.308 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.182 2.416 -7.122 0.00 0.00 H+0 HETATM 138 H UNK 0 0.249 5.413 -7.253 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.033 3.791 -7.796 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.545 5.586 -5.475 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.803 2.702 -5.220 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.862 3.141 -3.643 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.487 4.870 -3.668 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.032 4.160 -1.558 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.593 5.481 -2.266 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.323 2.596 -0.827 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.692 1.708 -1.490 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.233 1.389 -3.655 0.00 0.00 H+0 HETATM 149 H UNK 0 2.032 2.241 -2.541 0.00 0.00 H+0 HETATM 150 H UNK 0 1.592 0.088 -2.647 0.00 0.00 H+0 HETATM 151 H UNK 0 1.260 0.884 -1.112 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.871 -0.336 -0.910 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.714 -0.529 -3.583 0.00 0.00 H+0 HETATM 154 H UNK 0 1.370 -1.461 -0.391 0.00 0.00 H+0 HETATM 155 H UNK 0 1.409 -2.012 -2.078 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.613 -2.866 0.070 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.287 -3.357 -2.747 0.00 0.00 H+0 HETATM 158 H UNK 0 1.904 -3.895 -0.295 0.00 0.00 H+0 HETATM 159 H UNK 0 1.290 -4.245 -1.887 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.144 -5.967 -1.281 0.00 0.00 H+0 HETATM 161 H UNK 0 2.408 -5.860 -0.822 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.179 -5.350 0.985 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.442 -6.931 0.790 0.00 0.00 H+0 HETATM 164 H UNK 0 1.430 -6.363 2.147 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.218 -6.029 2.849 0.00 0.00 H+0 HETATM 166 H UNK 0 1.420 -3.717 1.870 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.090 -3.737 2.850 0.00 0.00 H+0 HETATM 168 H UNK 0 1.728 -3.296 4.328 0.00 0.00 H+0 HETATM 169 H UNK 0 0.340 -4.491 5.405 0.00 0.00 H+0 HETATM 170 H UNK 0 3.032 -5.832 3.193 0.00 0.00 H+0 HETATM 171 H UNK 0 3.594 -4.161 2.954 0.00 0.00 H+0 HETATM 172 H UNK 0 3.947 -3.981 5.413 0.00 0.00 H+0 HETATM 173 H UNK 0 2.702 -5.447 6.513 0.00 0.00 H+0 HETATM 174 H UNK 0 5.601 -4.934 3.677 0.00 0.00 H+0 HETATM 175 H UNK 0 4.939 -6.556 4.054 0.00 0.00 H+0 HETATM 176 H UNK 0 7.124 -6.195 5.161 0.00 0.00 H+0 HETATM 177 H UNK 0 6.511 -4.779 6.066 0.00 0.00 H+0 HETATM 178 H UNK 0 4.807 -6.406 7.164 0.00 0.00 H+0 HETATM 179 H UNK 0 5.665 -7.722 6.175 0.00 0.00 H+0 HETATM 180 H UNK 0 7.672 -7.248 7.204 0.00 0.00 H+0 HETATM 181 H UNK 0 6.523 -7.337 8.504 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 86 87 CONECT 3 2 4 88 89 CONECT 4 3 5 18 90 CONECT 5 4 6 91 92 CONECT 6 5 7 93 94 CONECT 7 6 8 95 CONECT 8 7 9 96 CONECT 9 8 10 97 CONECT 10 9 11 98 CONECT 11 10 12 99 CONECT 12 11 13 100 CONECT 13 12 14 101 CONECT 14 13 15 102 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 103 CONECT 18 4 19 20 104 CONECT 19 18 105 CONECT 20 18 21 22 CONECT 21 20 106 107 108 CONECT 22 20 23 109 CONECT 23 22 24 110 CONECT 24 23 25 111 CONECT 25 24 26 112 CONECT 26 25 27 113 CONECT 27 26 28 114 CONECT 28 27 29 115 CONECT 29 28 30 116 CONECT 30 29 31 117 CONECT 31 30 32 118 CONECT 32 31 33 119 CONECT 33 32 34 120 CONECT 34 33 35 121 CONECT 35 34 36 122 123 CONECT 36 35 37 42 124 CONECT 37 36 38 CONECT 38 37 39 40 41 CONECT 39 38 CONECT 40 38 CONECT 41 38 125 CONECT 42 36 43 44 126 CONECT 43 42 127 128 129 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 47 48 130 CONECT 47 46 131 132 133 CONECT 48 46 49 50 134 CONECT 49 48 135 CONECT 50 48 51 136 137 CONECT 51 50 52 53 138 CONECT 52 51 139 CONECT 53 51 54 140 CONECT 54 53 55 141 CONECT 55 54 56 142 143 CONECT 56 55 57 58 144 CONECT 57 56 145 CONECT 58 56 59 146 147 CONECT 59 58 60 61 148 CONECT 60 59 149 CONECT 61 59 62 150 151 CONECT 62 61 63 64 152 CONECT 63 62 153 CONECT 64 62 65 154 155 CONECT 65 64 66 67 156 CONECT 66 65 157 CONECT 67 65 68 158 159 CONECT 68 67 69 70 160 CONECT 69 68 161 CONECT 70 68 71 162 163 CONECT 71 70 72 73 164 CONECT 72 71 165 CONECT 73 71 74 166 167 CONECT 74 73 75 76 168 CONECT 75 74 169 CONECT 76 74 77 170 171 CONECT 77 76 78 79 172 CONECT 78 77 173 CONECT 79 77 80 174 175 CONECT 80 79 81 176 177 CONECT 81 80 82 178 179 CONECT 82 81 180 181 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 2 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 7 CONECT 96 8 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 12 CONECT 101 13 CONECT 102 14 CONECT 103 17 CONECT 104 18 CONECT 105 19 CONECT 106 21 CONECT 107 21 CONECT 108 21 CONECT 109 22 CONECT 110 23 CONECT 111 24 CONECT 112 25 CONECT 113 26 CONECT 114 27 CONECT 115 28 CONECT 116 29 CONECT 117 30 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 34 CONECT 122 35 CONECT 123 35 CONECT 124 36 CONECT 125 41 CONECT 126 42 CONECT 127 43 CONECT 128 43 CONECT 129 43 CONECT 130 46 CONECT 131 47 CONECT 132 47 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 50 CONECT 137 50 CONECT 138 51 CONECT 139 52 CONECT 140 53 CONECT 141 54 CONECT 142 55 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 60 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 64 CONECT 156 65 CONECT 157 66 CONECT 158 67 CONECT 159 67 CONECT 160 68 CONECT 161 69 CONECT 162 70 CONECT 163 70 CONECT 164 71 CONECT 165 72 CONECT 166 73 CONECT 167 73 CONECT 168 74 CONECT 169 75 CONECT 170 76 CONECT 171 76 CONECT 172 77 CONECT 173 78 CONECT 174 79 CONECT 175 79 CONECT 176 80 CONECT 177 80 CONECT 178 81 CONECT 179 81 CONECT 180 82 CONECT 181 82 MASTER 0 0 0 0 0 0 0 0 181 0 360 0 END SMILES for NP0018468 (Funisamine)[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@@]([H])(C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0018468 (Funisamine)InChI=1S/C62H99NO18S/c1-5-28-48(30-23-19-15-12-13-17-21-25-35-60(74)75)61(76)45(2)29-22-18-14-10-8-6-7-9-11-16-20-24-34-59(81-82(78,79)80)47(4)62(77)46(3)58(73)44-51(66)32-26-31-49(64)37-52(67)39-54(69)41-56(71)43-57(72)42-55(70)40-53(68)38-50(65)33-27-36-63/h6-22,24-26,29,32,35,46-59,61,64-73,76H,5,23,27-28,30-31,33-34,36-44,63H2,1-4H3,(H,74,75)(H,78,79,80)/b8-6+,9-7+,13-12+,14-10+,16-11+,19-15+,21-17+,22-18+,24-20+,32-26+,35-25+,45-29+/t46-,47-,48-,49-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,61+/m0/s1 3D Structure for NP0018468 (Funisamine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H99NO18S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1178.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1177.65829 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,4E,6E,8E,13S,14E,16E,18E,20E,22E,24E,26E,29S,30S,32S,33S,35R,36E,39S,41R,43R,45R,47S,49R,51S,53S)-56-amino-13,33,35,39,41,43,45,47,49,51,53-undecahydroxy-14,30,32-trimethyl-31-oxo-12-propyl-29-(sulfooxy)hexapentaconta-2,4,6,8,14,16,18,20,22,24,26,36-dodecaenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,4E,6E,8E,13S,14E,16E,18E,20E,22E,24E,26E,29S,30S,32S,33S,35R,36E,39S,41R,43R,45R,47S,49R,51S,53S)-56-amino-13,33,35,39,41,43,45,47,49,51,53-undecahydroxy-14,30,32-trimethyl-31-oxo-12-propyl-29-(sulfooxy)hexapentaconta-2,4,6,8,14,16,18,20,22,24,26,36-dodecaenoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(CC\C=C\C=C\C=C\C=C\C(O)=O)[C@H](O)C(\C)=C\C=C\C=C\C=C\C=C\C=C\C=C\C[C@H](OS(O)(=O)=O)C(C)C(=O)C(C)[C@@H](O)C[C@@H](O)\C=C\C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)CC(O)CCCN | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H99NO18S/c1-5-28-48(30-23-19-15-12-13-17-21-25-35-60(74)75)61(76)45(2)29-22-18-14-10-8-6-7-9-11-16-20-24-34-59(81-82(78,79)80)47(4)62(77)46(3)58(73)44-51(66)32-26-31-49(64)37-52(67)39-54(69)41-56(71)43-57(72)42-55(70)40-53(68)38-50(65)33-27-36-63/h6-22,24-26,29,32,35,46-59,61,64-73,76H,5,23,27-28,30-31,33-34,36-44,63H2,1-4H3,(H,74,75)(H,78,79,80)/b8-6+,9-7+,13-12+,14-10+,16-11+,19-15+,21-17+,22-18+,24-20+,32-26+,35-25+,45-29+/t46?,47?,48?,49-,50?,51-,52+,53-,54+,55+,56+,57-,58-,59-,61+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PMPYCYRZJJMQNV-VIXGWTSLSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028507 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684620 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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