Showing NP-Card for Arisostatin B (NP0003285)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003285 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arisostatin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arisostatin B is found in Micromonospora and Micromonospora sp. TP-A0316. It was first documented in 2000 (PMID: 10819292). Based on a literature review very few articles have been published on N-[(2R,3R,4S,6R)-4-amino-6-{[(1S,5S,6R,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23Z)-3-formyl-5,23-dihydroxy-17-{[(2S,4R,5S,6S)-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyl-5-[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-3,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl]methoxycarboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003285 (Arisostatin B)
Mrv1652307012117083D
195204 0 0 0 0 999 V2000
-12.9311 2.2143 4.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
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90189 1 0 0 0 0
90190 1 0 0 0 0
92191 1 0 0 0 0
92192 1 0 0 0 0
92193 1 0 0 0 0
93194 1 0 0 0 0
93195 1 0 0 0 0
M END
3D MOL for NP0003285 (Arisostatin B)
RDKit 3D
195204 0 0 0 0 0 0 0 0999 V2000
-12.9311 2.2143 4.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4220 1.9271 3.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3669 2.8608 2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7973 4.0123 2.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8319 2.4694 0.8883 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7496 3.4312 -0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3247 3.6640 -0.6291 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3362 3.1632 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0623 3.2091 -1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3123 1.8790 -2.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4920 1.0843 -1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6035 0.3082 -2.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1512 0.8771 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3751 0.0994 -2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2078 -0.3424 -2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -1.5809 -3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2570 0.0966 -1.7042 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4332 -1.1561 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 -1.0965 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 0.2444 -1.0777 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2637 0.3940 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5863 -0.6689 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -1.0602 0.5794 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6675 -0.8284 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5268 -2.0323 0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7745 -1.7210 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 -1.6211 -0.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3342 -0.2145 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5830 -0.3522 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6178 -1.2595 -0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8022 -0.6168 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8759 -1.3145 -0.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9189 -1.6804 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2804 -0.3863 0.8977 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4028 -0.6582 1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5155 0.7281 -0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7411 1.3188 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6426 2.6437 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2402 2.9573 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0953 4.2225 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2554 3.9779 0.9236 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3263 3.4822 1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7517 2.9869 -0.1053 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5818 2.9779 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4182 3.3559 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4367 0.3049 -1.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3383 1.4876 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4991 -0.6063 -1.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9396 -1.8058 0.7712 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8045 -2.7598 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8082 -2.4977 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -3.2638 0.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8436 -4.1248 1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 -5.4449 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -5.7702 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -6.4334 1.6788 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6677 -7.7679 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3355 -6.0440 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 -2.8943 1.8136 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2408 -4.1205 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8279 -2.3123 1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 1.6594 -1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2310 1.1402 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 2.4449 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0508 2.5502 -0.9103 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5730 3.4740 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 1.2208 -0.4532 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0465 0.9889 -0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4924 2.4674 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 0.9004 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 1.5057 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 0.2872 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7789 0.9469 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7859 2.1226 2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8151 0.0546 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4891 -1.0508 1.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4843 -2.0569 2.4282 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8972 -2.2293 2.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1344 -2.8265 4.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2665 -3.0270 4.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9537 -1.9027 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8085 -1.2758 0.7918 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8425 -1.6944 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4434 -1.6117 0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1848 -1.8315 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6992 -1.1261 -2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3778 -1.8910 -3.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0325 -0.9886 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 -2.1457 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7633 1.5342 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4817 2.8106 -1.3901 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8732 2.4328 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5561 3.7498 -2.4855 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.8190 3.2786 4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3817 1.6182 5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9917 1.8586 4.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5055 1.4919 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2611 4.3784 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1950 4.8068 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5923 2.1164 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3990 3.7292 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 3.2169 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2058 1.8074 -3.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8361 0.5822 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2039 1.9147 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0102 1.0517 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 -0.0991 -3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -1.7114 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -1.4677 -4.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2359 -2.4458 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 0.5098 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8999 -2.1631 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -2.0020 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 0.4610 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 0.6961 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -0.3488 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 0.0000 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9603 -0.3701 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 -2.0934 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 -1.9193 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 0.3736 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 0.3171 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2297 -0.8689 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9974 0.6046 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7848 -2.1753 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4445 -2.2323 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6077 -2.4145 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7975 -2.0743 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4481 -0.1700 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9065 -1.4313 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7422 1.5026 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5996 3.0177 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8512 2.1199 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4372 3.1695 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4528 5.0152 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4223 4.4299 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5181 4.9114 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9365 4.2263 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7968 1.9808 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6135 3.3127 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6796 1.9094 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1104 3.5202 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4424 -0.1636 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7484 1.2522 -3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3298 1.8133 -2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8672 2.3602 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6781 -0.9848 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.4405 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5315 -2.1681 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -3.2949 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 -3.8006 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 -6.5504 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6045 -8.3378 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 -8.3477 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -7.5394 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7753 -5.3879 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9173 -6.9367 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 -5.4242 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 -2.1720 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -4.5492 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 -4.9157 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 -3.9118 3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 2.2253 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 0.0788 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 1.2824 -3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 1.7050 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 3.5119 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 2.2457 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 3.0739 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 3.3318 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 4.5502 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 3.4317 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 1.1992 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 2.6351 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 2.6632 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9568 3.1803 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 2.0735 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1405 -2.9973 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7997 -1.7428 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2948 -3.1134 4.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9319 -2.0870 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8675 -0.1863 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5785 -2.0514 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4562 -2.7529 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4569 -1.8748 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8499 0.7386 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.4331 3.2343 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4799 2.1327 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8886 1.5468 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4691 4.2637 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6059 3.2655 -3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
36 46 1 0
46 47 1 0
46 48 1 0
30 49 1 0
49 50 1 0
49 51 1 0
25 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
56 58 1 0
52 59 1 0
59 60 1 0
59 61 1 0
21 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 6
68 70 1 0
70 71 1 0
70 72 2 0
72 73 1 0
73 74 2 0
73 75 1 0
76 75 1 1
76 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
78 81 2 0
81 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 2 0
86 87 1 0
76 88 1 0
88 89 2 0
10 90 1 0
90 91 1 0
91 92 1 0
91 93 1 6
91 6 1 0
86 12 1 0
68 17 1 0
88 72 1 0
67 20 1 0
84 76 1 0
61 23 1 0
51 27 1 0
48 32 1 0
45 38 1 0
1 94 1 0
1 95 1 0
1 96 1 0
5 97 1 0
6 98 1 1
7 99 1 6
8100 1 0
8101 1 0
8102 1 0
10103 1 6
12104 1 6
13105 1 0
13106 1 0
14107 1 0
16108 1 0
16109 1 0
16110 1 0
17111 1 6
18112 1 0
19113 1 0
20114 1 6
21115 1 1
23116 1 1
24117 1 0
24118 1 0
25119 1 6
27120 1 6
28121 1 0
28122 1 0
29123 1 0
29124 1 0
30125 1 6
32126 1 6
33127 1 0
33128 1 0
34129 1 1
35130 1 0
36131 1 6
38132 1 1
39133 1 0
39134 1 0
40135 1 0
40136 1 0
41137 1 6
42138 1 0
43139 1 1
44140 1 0
44141 1 0
44142 1 0
46143 1 6
47144 1 0
47145 1 0
47146 1 0
49147 1 1
50148 1 0
50149 1 0
50150 1 0
52151 1 6
56152 1 1
57153 1 0
57154 1 0
57155 1 0
58156 1 0
58157 1 0
58158 1 0
59159 1 1
60160 1 0
60161 1 0
60162 1 0
62163 1 1
63164 1 0
63165 1 0
63166 1 0
64167 1 0
64168 1 0
65169 1 6
66170 1 0
66171 1 0
66172 1 0
67173 1 1
69174 1 0
69175 1 0
69176 1 0
71177 1 0
77178 1 0
77179 1 0
79180 1 0
81181 1 0
82182 1 1
83183 1 0
84184 1 1
85185 1 0
87186 1 0
87187 1 0
87188 1 0
90189 1 0
90190 1 0
92191 1 0
92192 1 0
92193 1 0
93194 1 0
93195 1 0
M END
3D SDF for NP0003285 (Arisostatin B)
Mrv1652307012117083D
195204 0 0 0 0 999 V2000
-12.9311 2.2143 4.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4220 1.9271 3.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3669 2.8608 2.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7973 4.0123 2.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8319 2.4694 0.8883 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7496 3.4312 -0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3247 3.6640 -0.6291 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3362 3.1632 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0623 3.2091 -1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3123 1.8790 -2.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4920 1.0843 -1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6035 0.3082 -2.0853 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1512 0.8771 -2.0535 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3751 0.0994 -2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2078 -0.3424 -2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -1.5809 -3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2570 0.0966 -1.7042 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4332 -1.1561 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 -1.0965 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6218 0.2444 -1.0777 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2637 0.3940 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5863 -0.6689 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -1.0602 0.5794 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6675 -0.8284 0.5739 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5268 -2.0323 0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7745 -1.7210 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 -1.6211 -0.0693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3342 -0.2145 -0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5830 -0.3522 -1.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6178 -1.2595 -0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8022 -0.6168 -0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8759 -1.3145 -0.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9189 -1.6804 0.1879 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2804 -0.3863 0.8977 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4028 -0.6582 1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5155 0.7281 -0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7411 1.3188 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6426 2.6437 0.5813 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2402 2.9573 1.9337 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0953 4.2225 1.8758 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2554 3.9779 0.9236 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3263 3.4822 1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7517 2.9869 -0.1053 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5818 2.9779 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4182 3.3559 -0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4367 0.3049 -1.5077 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3383 1.4876 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4991 -0.6063 -1.8292 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9396 -1.8058 0.7712 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8045 -2.7598 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8082 -2.4977 0.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9337 -3.2638 0.8504 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8436 -4.1248 1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 -5.4449 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -5.7702 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8928 -6.4334 1.6788 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6677 -7.7679 0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3355 -6.0440 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 -2.8943 1.8136 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2408 -4.1205 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8279 -2.3123 1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 1.6594 -1.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2310 1.1402 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 2.4449 -1.7942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0508 2.5502 -0.9103 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5730 3.4740 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 1.2208 -0.4532 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0465 0.9889 -0.6382 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4924 2.4674 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 0.9004 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8372 1.5057 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6722 0.2872 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7789 0.9469 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7859 2.1226 2.3665 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8151 0.0546 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4891 -1.0508 1.2120 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4843 -2.0569 2.4282 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8972 -2.2293 2.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1344 -2.8265 4.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2665 -3.0270 4.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9537 -1.9027 2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8085 -1.2758 0.7918 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8425 -1.6944 0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4434 -1.6117 0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1848 -1.8315 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6992 -1.1261 -2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3778 -1.8910 -3.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0325 -0.9886 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 -2.1457 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7633 1.5342 -1.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4817 2.8106 -1.3901 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8732 2.4328 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5561 3.7498 -2.4855 N 0 0 2 0 0 0 0 0 0 0 0 0
-12.8190 3.2786 4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3817 1.6182 5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9917 1.8586 4.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5055 1.4919 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2611 4.3784 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1950 4.8068 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5923 2.1164 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3990 3.7292 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2967 3.2169 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2058 1.8074 -3.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8361 0.5822 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2039 1.9147 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0102 1.0517 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 -0.0991 -3.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7363 -1.7114 -3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -1.4677 -4.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2359 -2.4458 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 0.5098 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8999 -2.1631 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -2.0020 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 0.4610 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 0.6961 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -0.3488 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 0.0000 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9603 -0.3701 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5982 -2.0934 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 -1.9193 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 0.3736 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 0.3171 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2297 -0.8689 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9974 0.6046 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7848 -2.1753 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4445 -2.2323 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6077 -2.4145 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7975 -2.0743 -0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4481 -0.1700 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9065 -1.4313 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7422 1.5026 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5996 3.0177 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8512 2.1199 2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4372 3.1695 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4528 5.0152 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4223 4.4299 2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5181 4.9114 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9365 4.2263 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7968 1.9808 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6135 3.3127 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6796 1.9094 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1104 3.5202 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4424 -0.1636 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7484 1.2522 -3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3298 1.8133 -2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8672 2.3602 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6781 -0.9848 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 -3.4405 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5315 -2.1681 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -3.2949 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4215 -3.8006 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 -6.5504 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6045 -8.3378 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 -8.3477 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -7.5394 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7753 -5.3879 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9173 -6.9367 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 -5.4242 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1785 -2.1720 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -4.5492 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 -4.9157 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 -3.9118 3.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 2.2253 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4731 0.0788 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 1.2824 -3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 1.7050 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 3.5119 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 2.2457 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 3.0739 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 3.3318 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 4.5502 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 3.4317 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2450 1.1992 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 2.6351 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 2.6632 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9568 3.1803 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2538 2.0735 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1405 -2.9973 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7997 -1.7428 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2948 -3.1134 4.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9319 -2.0870 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8675 -0.1863 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5785 -2.0514 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4562 -2.7529 0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5050 -2.6663 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1204 -1.2732 -4.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9074 -2.8562 -3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4569 -1.8748 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8499 0.7386 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2454 1.2150 -2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4331 3.2343 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4799 2.1327 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8886 1.5468 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4691 4.2637 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6059 3.2655 -3.4005 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 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 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 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 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
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
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 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
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
36 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
30 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
25 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
52 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
21 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 6 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
78 81 2 0 0 0 0
81 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 2 0 0 0 0
86 87 1 0 0 0 0
76 88 1 0 0 0 0
88 89 2 0 0 0 0
10 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 6 0 0 0
91 6 1 0 0 0 0
86 12 1 0 0 0 0
68 17 1 0 0 0 0
88 72 1 0 0 0 0
67 20 1 0 0 0 0
84 76 1 0 0 0 0
61 23 1 0 0 0 0
51 27 1 0 0 0 0
48 32 1 0 0 0 0
45 38 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
5 97 1 0 0 0 0
6 98 1 1 0 0 0
7 99 1 6 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
10103 1 6 0 0 0
12104 1 6 0 0 0
13105 1 0 0 0 0
13106 1 0 0 0 0
14107 1 0 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 6 0 0 0
18112 1 0 0 0 0
19113 1 0 0 0 0
20114 1 6 0 0 0
21115 1 1 0 0 0
23116 1 1 0 0 0
24117 1 0 0 0 0
24118 1 0 0 0 0
25119 1 6 0 0 0
27120 1 6 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
30125 1 6 0 0 0
32126 1 6 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
34129 1 1 0 0 0
35130 1 0 0 0 0
36131 1 6 0 0 0
38132 1 1 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 0 0 0 0
40136 1 0 0 0 0
41137 1 6 0 0 0
42138 1 0 0 0 0
43139 1 1 0 0 0
44140 1 0 0 0 0
44141 1 0 0 0 0
44142 1 0 0 0 0
46143 1 6 0 0 0
47144 1 0 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
49147 1 1 0 0 0
50148 1 0 0 0 0
50149 1 0 0 0 0
50150 1 0 0 0 0
52151 1 6 0 0 0
56152 1 1 0 0 0
57153 1 0 0 0 0
57154 1 0 0 0 0
57155 1 0 0 0 0
58156 1 0 0 0 0
58157 1 0 0 0 0
58158 1 0 0 0 0
59159 1 1 0 0 0
60160 1 0 0 0 0
60161 1 0 0 0 0
60162 1 0 0 0 0
62163 1 1 0 0 0
63164 1 0 0 0 0
63165 1 0 0 0 0
63166 1 0 0 0 0
64167 1 0 0 0 0
64168 1 0 0 0 0
65169 1 6 0 0 0
66170 1 0 0 0 0
66171 1 0 0 0 0
66172 1 0 0 0 0
67173 1 1 0 0 0
69174 1 0 0 0 0
69175 1 0 0 0 0
69176 1 0 0 0 0
71177 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
79180 1 0 0 0 0
81181 1 0 0 0 0
82182 1 1 0 0 0
83183 1 0 0 0 0
84184 1 1 0 0 0
85185 1 0 0 0 0
87186 1 0 0 0 0
87187 1 0 0 0 0
87188 1 0 0 0 0
90189 1 0 0 0 0
90190 1 0 0 0 0
92191 1 0 0 0 0
92192 1 0 0 0 0
92193 1 0 0 0 0
93194 1 0 0 0 0
93195 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003285
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(C([H])=O)=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C7([H])[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H102N2O22/c1-31(2)64(78)92-60-39(10)85-54(27-50(60)89-51-22-20-49(37(8)83-51)88-53-26-47(75)59(38(9)84-53)90-52-21-18-45(73)36(7)82-52)91-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(87-55-29-67(12,70)61(40(11)86-55)71-66(80)81-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)93-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29,70H2,1-14H3,(H,71,80)/b32-15-,33-24-,62-56-/t34-,35-,36-,37-,38-,39-,40+,42-,43-,44+,45+,46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,57+,58-,59-,60-,61-,67-,68+,69-/m0/s1
> <INCHI_KEY>
MRZKEQJMIPRXTI-QAVUXZLNSA-N
> <FORMULA>
C69H102N2O22
> <MOLECULAR_WEIGHT>
1311.567
> <EXACT_MASS>
1310.692422932
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
195
> <JCHEM_AVERAGE_POLARIZABILITY>
144.24315392124885
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,6S)-6-{[(1S,5S,7Z,11Z,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl 2-methylpropanoate
> <ALOGPS_LOGP>
3.70
> <JCHEM_LOGP>
4.606679877286858
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.450162350994542
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.422847658305309
> <JCHEM_PKA_STRONGEST_BASIC>
9.479533377346094
> <JCHEM_POLAR_SURFACE_AREA>
324.30999999999995
> <JCHEM_REFRACTIVITY>
335.7204000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.65e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,6S)-6-{[(1S,5S,7Z,11Z,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl 2-methylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003285 (Arisostatin B)
RDKit 3D
195204 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0003285 (Arisostatin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -12.931 2.214 4.442 0.00 0.00 C+0 HETATM 2 O UNK 0 -12.422 1.927 3.161 0.00 0.00 O+0 HETATM 3 C UNK 0 -12.367 2.861 2.141 0.00 0.00 C+0 HETATM 4 O UNK 0 -12.797 4.012 2.388 0.00 0.00 O+0 HETATM 5 N UNK 0 -11.832 2.469 0.888 0.00 0.00 N+0 HETATM 6 C UNK 0 -11.750 3.431 -0.231 0.00 0.00 C+0 HETATM 7 C UNK 0 -10.325 3.664 -0.629 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.336 3.163 0.400 0.00 0.00 C+0 HETATM 9 O UNK 0 -10.062 3.209 -1.867 0.00 0.00 O+0 HETATM 10 C UNK 0 -10.312 1.879 -2.151 0.00 0.00 C+0 HETATM 11 O UNK 0 -9.492 1.084 -1.438 0.00 0.00 O+0 HETATM 12 C UNK 0 -8.604 0.308 -2.085 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.151 0.877 -2.054 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.375 0.099 -2.943 0.00 0.00 C+0 HETATM 15 C UNK 0 -5.208 -0.342 -2.625 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.826 -1.581 -3.467 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.257 0.097 -1.704 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.433 -1.156 -1.359 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.175 -1.097 -1.055 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.622 0.244 -1.078 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.264 0.394 -0.457 0.00 0.00 C+0 HETATM 22 O UNK 0 0.586 -0.669 -0.612 0.00 0.00 O+0 HETATM 23 C UNK 0 1.199 -1.060 0.579 0.00 0.00 C+0 HETATM 24 C UNK 0 2.668 -0.828 0.574 0.00 0.00 C+0 HETATM 25 C UNK 0 3.527 -2.032 0.274 0.00 0.00 C+0 HETATM 26 O UNK 0 4.774 -1.721 0.814 0.00 0.00 O+0 HETATM 27 C UNK 0 5.801 -1.621 -0.069 0.00 0.00 C+0 HETATM 28 C UNK 0 6.334 -0.215 -0.278 0.00 0.00 C+0 HETATM 29 C UNK 0 7.583 -0.352 -1.135 0.00 0.00 C+0 HETATM 30 C UNK 0 8.618 -1.260 -0.492 0.00 0.00 C+0 HETATM 31 O UNK 0 9.802 -0.617 -0.251 0.00 0.00 O+0 HETATM 32 C UNK 0 10.876 -1.315 -0.843 0.00 0.00 C+0 HETATM 33 C UNK 0 11.919 -1.680 0.188 0.00 0.00 C+0 HETATM 34 C UNK 0 12.280 -0.386 0.898 0.00 0.00 C+0 HETATM 35 O UNK 0 13.403 -0.658 1.680 0.00 0.00 O+0 HETATM 36 C UNK 0 12.515 0.728 -0.077 0.00 0.00 C+0 HETATM 37 O UNK 0 13.741 1.319 0.213 0.00 0.00 O+0 HETATM 38 C UNK 0 13.643 2.644 0.581 0.00 0.00 C+0 HETATM 39 C UNK 0 14.240 2.957 1.934 0.00 0.00 C+0 HETATM 40 C UNK 0 15.095 4.223 1.876 0.00 0.00 C+0 HETATM 41 C UNK 0 16.255 3.978 0.924 0.00 0.00 C+0 HETATM 42 O UNK 0 17.326 3.482 1.647 0.00 0.00 O+0 HETATM 43 C UNK 0 15.752 2.987 -0.105 0.00 0.00 C+0 HETATM 44 C UNK 0 16.582 2.978 -1.361 0.00 0.00 C+0 HETATM 45 O UNK 0 14.418 3.356 -0.366 0.00 0.00 O+0 HETATM 46 C UNK 0 12.437 0.305 -1.508 0.00 0.00 C+0 HETATM 47 C UNK 0 12.338 1.488 -2.447 0.00 0.00 C+0 HETATM 48 O UNK 0 11.499 -0.606 -1.829 0.00 0.00 O+0 HETATM 49 C UNK 0 7.940 -1.806 0.771 0.00 0.00 C+0 HETATM 50 C UNK 0 8.805 -2.760 1.527 0.00 0.00 C+0 HETATM 51 O UNK 0 6.808 -2.498 0.297 0.00 0.00 O+0 HETATM 52 C UNK 0 2.934 -3.264 0.850 0.00 0.00 C+0 HETATM 53 O UNK 0 3.844 -4.125 1.507 0.00 0.00 O+0 HETATM 54 C UNK 0 3.959 -5.445 1.057 0.00 0.00 C+0 HETATM 55 O UNK 0 3.221 -5.770 0.078 0.00 0.00 O+0 HETATM 56 C UNK 0 4.893 -6.433 1.679 0.00 0.00 C+0 HETATM 57 C UNK 0 4.668 -7.768 0.965 0.00 0.00 C+0 HETATM 58 C UNK 0 6.335 -6.044 1.356 0.00 0.00 C+0 HETATM 59 C UNK 0 1.827 -2.894 1.814 0.00 0.00 C+0 HETATM 60 C UNK 0 1.241 -4.120 2.479 0.00 0.00 C+0 HETATM 61 O UNK 0 0.828 -2.312 1.025 0.00 0.00 O+0 HETATM 62 C UNK 0 0.308 1.659 -1.141 0.00 0.00 C+0 HETATM 63 C UNK 0 1.231 1.140 -2.248 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.772 2.445 -1.794 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.051 2.550 -0.910 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.573 3.474 0.192 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.538 1.221 -0.453 0.00 0.00 C+0 HETATM 68 C UNK 0 -4.046 0.989 -0.638 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.492 2.467 -0.939 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.559 0.900 0.733 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.837 1.506 1.761 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.672 0.287 1.087 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.779 0.947 1.862 0.00 0.00 C+0 HETATM 74 O UNK 0 -6.786 2.123 2.366 0.00 0.00 O+0 HETATM 75 O UNK 0 -7.815 0.055 1.948 0.00 0.00 O+0 HETATM 76 C UNK 0 -7.489 -1.051 1.212 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.484 -2.057 2.428 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.897 -2.229 2.825 0.00 0.00 C+0 HETATM 79 C UNK 0 -9.134 -2.826 4.134 0.00 0.00 C+0 HETATM 80 O UNK 0 -10.267 -3.027 4.602 0.00 0.00 O+0 HETATM 81 C UNK 0 -9.954 -1.903 2.142 0.00 0.00 C+0 HETATM 82 C UNK 0 -9.809 -1.276 0.792 0.00 0.00 C+0 HETATM 83 O UNK 0 -10.842 -1.694 0.014 0.00 0.00 O+0 HETATM 84 C UNK 0 -8.443 -1.612 0.249 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.185 -1.831 -1.125 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.699 -1.126 -2.109 0.00 0.00 C+0 HETATM 87 C UNK 0 -9.378 -1.891 -3.258 0.00 0.00 C+0 HETATM 88 C UNK 0 -6.032 -0.989 0.724 0.00 0.00 C+0 HETATM 89 O UNK 0 -5.885 -2.146 0.230 0.00 0.00 O+0 HETATM 90 C UNK 0 -11.763 1.534 -1.823 0.00 0.00 C+0 HETATM 91 C UNK 0 -12.482 2.811 -1.390 0.00 0.00 C+0 HETATM 92 C UNK 0 -13.873 2.433 -0.977 0.00 0.00 C+0 HETATM 93 N UNK 0 -12.556 3.750 -2.486 0.00 0.00 N+0 HETATM 94 H UNK 0 -12.819 3.279 4.722 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.382 1.618 5.209 0.00 0.00 H+0 HETATM 96 H UNK 0 -13.992 1.859 4.509 0.00 0.00 H+0 HETATM 97 H UNK 0 -11.505 1.492 0.774 0.00 0.00 H+0 HETATM 98 H UNK 0 -12.261 4.378 0.070 0.00 0.00 H+0 HETATM 99 H UNK 0 -10.195 4.807 -0.589 0.00 0.00 H+0 HETATM 100 H UNK 0 -9.592 2.116 0.635 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.399 3.729 1.350 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.297 3.217 0.037 0.00 0.00 H+0 HETATM 103 H UNK 0 -10.206 1.807 -3.255 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.836 0.582 -3.178 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.204 1.915 -2.546 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.010 1.052 -1.048 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.854 -0.099 -3.940 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.736 -1.711 -3.488 0.00 0.00 H+0 HETATM 109 H UNK 0 -5.155 -1.468 -4.492 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.236 -2.446 -2.912 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.476 0.510 -2.487 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.900 -2.163 -1.392 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.611 -2.002 -0.808 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.440 0.461 -2.186 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.296 0.696 0.626 0.00 0.00 H+0 HETATM 116 H UNK 0 0.771 -0.349 1.356 0.00 0.00 H+0 HETATM 117 H UNK 0 2.864 0.000 -0.152 0.00 0.00 H+0 HETATM 118 H UNK 0 2.960 -0.370 1.567 0.00 0.00 H+0 HETATM 119 H UNK 0 3.598 -2.093 -0.858 0.00 0.00 H+0 HETATM 120 H UNK 0 5.432 -1.919 -1.089 0.00 0.00 H+0 HETATM 121 H UNK 0 6.456 0.374 0.623 0.00 0.00 H+0 HETATM 122 H UNK 0 5.593 0.317 -0.917 0.00 0.00 H+0 HETATM 123 H UNK 0 7.230 -0.869 -2.072 0.00 0.00 H+0 HETATM 124 H UNK 0 7.997 0.605 -1.454 0.00 0.00 H+0 HETATM 125 H UNK 0 8.785 -2.175 -1.116 0.00 0.00 H+0 HETATM 126 H UNK 0 10.444 -2.232 -1.320 0.00 0.00 H+0 HETATM 127 H UNK 0 11.608 -2.414 0.924 0.00 0.00 H+0 HETATM 128 H UNK 0 12.797 -2.074 -0.401 0.00 0.00 H+0 HETATM 129 H UNK 0 11.448 -0.170 1.595 0.00 0.00 H+0 HETATM 130 H UNK 0 13.906 -1.431 1.319 0.00 0.00 H+0 HETATM 131 H UNK 0 11.742 1.503 0.086 0.00 0.00 H+0 HETATM 132 H UNK 0 12.600 3.018 0.587 0.00 0.00 H+0 HETATM 133 H UNK 0 14.851 2.120 2.318 0.00 0.00 H+0 HETATM 134 H UNK 0 13.437 3.170 2.698 0.00 0.00 H+0 HETATM 135 H UNK 0 14.453 5.015 1.439 0.00 0.00 H+0 HETATM 136 H UNK 0 15.422 4.430 2.908 0.00 0.00 H+0 HETATM 137 H UNK 0 16.518 4.911 0.363 0.00 0.00 H+0 HETATM 138 H UNK 0 17.936 4.226 1.927 0.00 0.00 H+0 HETATM 139 H UNK 0 15.797 1.981 0.362 0.00 0.00 H+0 HETATM 140 H UNK 0 17.613 3.313 -1.133 0.00 0.00 H+0 HETATM 141 H UNK 0 16.680 1.909 -1.710 0.00 0.00 H+0 HETATM 142 H UNK 0 16.110 3.520 -2.210 0.00 0.00 H+0 HETATM 143 H UNK 0 13.442 -0.164 -1.743 0.00 0.00 H+0 HETATM 144 H UNK 0 11.748 1.252 -3.362 0.00 0.00 H+0 HETATM 145 H UNK 0 13.330 1.813 -2.826 0.00 0.00 H+0 HETATM 146 H UNK 0 11.867 2.360 -1.970 0.00 0.00 H+0 HETATM 147 H UNK 0 7.678 -0.985 1.466 0.00 0.00 H+0 HETATM 148 H UNK 0 9.334 -3.441 0.847 0.00 0.00 H+0 HETATM 149 H UNK 0 9.531 -2.168 2.160 0.00 0.00 H+0 HETATM 150 H UNK 0 8.165 -3.295 2.251 0.00 0.00 H+0 HETATM 151 H UNK 0 2.422 -3.801 0.007 0.00 0.00 H+0 HETATM 152 H UNK 0 4.738 -6.550 2.757 0.00 0.00 H+0 HETATM 153 H UNK 0 5.604 -8.338 0.878 0.00 0.00 H+0 HETATM 154 H UNK 0 3.857 -8.348 1.461 0.00 0.00 H+0 HETATM 155 H UNK 0 4.313 -7.539 -0.061 0.00 0.00 H+0 HETATM 156 H UNK 0 6.775 -5.388 2.123 0.00 0.00 H+0 HETATM 157 H UNK 0 6.917 -6.937 1.124 0.00 0.00 H+0 HETATM 158 H UNK 0 6.274 -5.424 0.414 0.00 0.00 H+0 HETATM 159 H UNK 0 2.179 -2.172 2.559 0.00 0.00 H+0 HETATM 160 H UNK 0 0.403 -4.549 1.890 0.00 0.00 H+0 HETATM 161 H UNK 0 2.014 -4.916 2.510 0.00 0.00 H+0 HETATM 162 H UNK 0 0.868 -3.912 3.488 0.00 0.00 H+0 HETATM 163 H UNK 0 0.956 2.225 -0.453 0.00 0.00 H+0 HETATM 164 H UNK 0 1.473 0.079 -2.142 0.00 0.00 H+0 HETATM 165 H UNK 0 0.765 1.282 -3.243 0.00 0.00 H+0 HETATM 166 H UNK 0 2.187 1.705 -2.265 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.384 3.512 -1.827 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.995 2.246 -2.836 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.695 3.074 -1.667 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.501 3.332 0.438 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.620 4.550 -0.157 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.102 3.432 1.129 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.245 1.199 0.646 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.529 2.635 -0.495 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.597 2.663 -1.983 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.957 3.180 -0.298 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.254 2.074 2.472 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.141 -2.997 1.981 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.800 -1.743 3.197 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.295 -3.113 4.738 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.932 -2.087 2.549 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.867 -0.186 1.095 0.00 0.00 H+0 HETATM 183 H UNK 0 -11.579 -2.051 0.547 0.00 0.00 H+0 HETATM 184 H UNK 0 -8.456 -2.753 0.578 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.505 -2.666 -1.481 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.120 -1.273 -4.168 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.907 -2.856 -3.428 0.00 0.00 H+0 HETATM 188 H UNK 0 -10.457 -1.875 -3.107 0.00 0.00 H+0 HETATM 189 H UNK 0 -11.850 0.739 -1.087 0.00 0.00 H+0 HETATM 190 H UNK 0 -12.245 1.215 -2.764 0.00 0.00 H+0 HETATM 191 H UNK 0 -14.433 3.234 -0.467 0.00 0.00 H+0 HETATM 192 H UNK 0 -14.480 2.133 -1.860 0.00 0.00 H+0 HETATM 193 H UNK 0 -13.889 1.547 -0.289 0.00 0.00 H+0 HETATM 194 H UNK 0 -13.469 4.264 -2.392 0.00 0.00 H+0 HETATM 195 H UNK 0 -12.606 3.265 -3.401 0.00 0.00 H+0 CONECT 1 2 94 95 96 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 97 CONECT 6 5 7 91 98 CONECT 7 6 8 9 99 CONECT 8 7 100 101 102 CONECT 9 7 10 CONECT 10 9 11 90 103 CONECT 11 10 12 CONECT 12 11 13 86 104 CONECT 13 12 14 105 106 CONECT 14 13 15 107 CONECT 15 14 16 17 CONECT 16 15 108 109 110 CONECT 17 15 18 68 111 CONECT 18 17 19 112 CONECT 19 18 20 113 CONECT 20 19 21 67 114 CONECT 21 20 22 62 115 CONECT 22 21 23 CONECT 23 22 24 61 116 CONECT 24 23 25 117 118 CONECT 25 24 26 52 119 CONECT 26 25 27 CONECT 27 26 28 51 120 CONECT 28 27 29 121 122 CONECT 29 28 30 123 124 CONECT 30 29 31 49 125 CONECT 31 30 32 CONECT 32 31 33 48 126 CONECT 33 32 34 127 128 CONECT 34 33 35 36 129 CONECT 35 34 130 CONECT 36 34 37 46 131 CONECT 37 36 38 CONECT 38 37 39 45 132 CONECT 39 38 40 133 134 CONECT 40 39 41 135 136 CONECT 41 40 42 43 137 CONECT 42 41 138 CONECT 43 41 44 45 139 CONECT 44 43 140 141 142 CONECT 45 43 38 CONECT 46 36 47 48 143 CONECT 47 46 144 145 146 CONECT 48 46 32 CONECT 49 30 50 51 147 CONECT 50 49 148 149 150 CONECT 51 49 27 CONECT 52 25 53 59 151 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 58 152 CONECT 57 56 153 154 155 CONECT 58 56 156 157 158 CONECT 59 52 60 61 159 CONECT 60 59 160 161 162 CONECT 61 59 23 CONECT 62 21 63 64 163 CONECT 63 62 164 165 166 CONECT 64 62 65 167 168 CONECT 65 64 66 67 169 CONECT 66 65 170 171 172 CONECT 67 65 68 20 173 CONECT 68 67 69 70 17 CONECT 69 68 174 175 176 CONECT 70 68 71 72 CONECT 71 70 177 CONECT 72 70 73 88 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 88 84 CONECT 77 76 78 178 179 CONECT 78 77 79 81 CONECT 79 78 80 180 CONECT 80 79 CONECT 81 78 82 181 CONECT 82 81 83 84 182 CONECT 83 82 183 CONECT 84 82 85 76 184 CONECT 85 84 86 185 CONECT 86 85 87 12 CONECT 87 86 186 187 188 CONECT 88 76 89 72 CONECT 89 88 CONECT 90 10 91 189 190 CONECT 91 90 92 93 6 CONECT 92 91 191 192 193 CONECT 93 91 194 195 CONECT 94 1 CONECT 95 1 CONECT 96 1 CONECT 97 5 CONECT 98 6 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 8 CONECT 103 10 CONECT 104 12 CONECT 105 13 CONECT 106 13 CONECT 107 14 CONECT 108 16 CONECT 109 16 CONECT 110 16 CONECT 111 17 CONECT 112 18 CONECT 113 19 CONECT 114 20 CONECT 115 21 CONECT 116 23 CONECT 117 24 CONECT 118 24 CONECT 119 25 CONECT 120 27 CONECT 121 28 CONECT 122 28 CONECT 123 29 CONECT 124 29 CONECT 125 30 CONECT 126 32 CONECT 127 33 CONECT 128 33 CONECT 129 34 CONECT 130 35 CONECT 131 36 CONECT 132 38 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 40 CONECT 137 41 CONECT 138 42 CONECT 139 43 CONECT 140 44 CONECT 141 44 CONECT 142 44 CONECT 143 46 CONECT 144 47 CONECT 145 47 CONECT 146 47 CONECT 147 49 CONECT 148 50 CONECT 149 50 CONECT 150 50 CONECT 151 52 CONECT 152 56 CONECT 153 57 CONECT 154 57 CONECT 155 57 CONECT 156 58 CONECT 157 58 CONECT 158 58 CONECT 159 59 CONECT 160 60 CONECT 161 60 CONECT 162 60 CONECT 163 62 CONECT 164 63 CONECT 165 63 CONECT 166 63 CONECT 167 64 CONECT 168 64 CONECT 169 65 CONECT 170 66 CONECT 171 66 CONECT 172 66 CONECT 173 67 CONECT 174 69 CONECT 175 69 CONECT 176 69 CONECT 177 71 CONECT 178 77 CONECT 179 77 CONECT 180 79 CONECT 181 81 CONECT 182 82 CONECT 183 83 CONECT 184 84 CONECT 185 85 CONECT 186 87 CONECT 187 87 CONECT 188 87 CONECT 189 90 CONECT 190 90 CONECT 191 92 CONECT 192 92 CONECT 193 92 CONECT 194 93 CONECT 195 93 MASTER 0 0 0 0 0 0 0 0 195 0 408 0 END SMILES for NP0003285 (Arisostatin B)[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])C(C([H])=O)=C([H])[C@]([H])(O[H])[C@@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C7([H])[H])[C@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H] INCHI for NP0003285 (Arisostatin B)InChI=1S/C69H102N2O22/c1-31(2)64(78)92-60-39(10)85-54(27-50(60)89-51-22-20-49(37(8)83-51)88-53-26-47(75)59(38(9)84-53)90-52-21-18-45(73)36(7)82-52)91-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(87-55-29-67(12,70)61(40(11)86-55)71-66(80)81-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)93-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29,70H2,1-14H3,(H,71,80)/b32-15-,33-24-,62-56-/t34-,35-,36-,37-,38-,39-,40+,42-,43-,44+,45+,46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,57+,58-,59-,60-,61-,67-,68+,69-/m0/s1 3D Structure for NP0003285 (Arisostatin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,6S)-6-{[(1S,5S,7Z,11Z,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,6S)-6-{[(1S,5S,7Z,11Z,16S,17S,18S,20S,21R,22S,23Z)-9-{[(2R,4S,5R,6R)-4-amino-5-[(methoxycarbonyl)amino]-4,6-dimethyloxan-2-yl]oxy}-3-formyl-5,23-dihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy}-4-{[(2S,5R,6S)-5-{[(2R,4R,5R,6S)-4-hydroxy-5-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2-methyloxan-3-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)N)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@@H]3[C@@H](O[C@@H]4C[C@@H](O[C@H]5CC[C@@H](O[C@@H]6C[C@@H](O)[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)[C@@H](OC(=O)C(C)C)[C@H](C)O4)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)\C(O)=C2\C(=O)O[C@]3(CC(C=O)=C[C@H](O)[C@H]3\C=C1\C)C2=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H102N2O22/c1-31(2)64(78)92-60-39(10)85-54(27-50(60)89-51-22-20-49(37(8)83-51)88-53-26-47(75)59(38(9)84-53)90-52-21-18-45(73)36(7)82-52)91-58-35(6)23-34(5)57-42(58)16-17-43-32(3)15-19-48(87-55-29-67(12,70)61(40(11)86-55)71-66(80)81-14)33(4)24-44-46(74)25-41(30-72)28-69(44)63(77)56(65(79)93-69)62(76)68(43,57)13/h15-17,24-25,30-31,34-40,42-55,57-61,73-76H,18-23,26-29,70H2,1-14H3,(H,71,80)/b32-15-,33-24-,62-56-/t34-,35-,36-,37-,38-,39-,40+,42-,43-,44+,45+,46-,47+,48-,49+,50+,51-,52-,53+,54+,55-,57+,58-,59-,60-,61-,67-,68+,69-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MRZKEQJMIPRXTI-QAVUXZLNSA-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 | NPA010892 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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