Showing NP-Card for achlioniceoside A1 (NP0034099)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:55:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034099 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | achlioniceoside A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | achlioniceoside A1 is found in Achlionice violaecuspidata. achlioniceoside A1 was first documented in 2009 (Antonov, A. S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034099 (achlioniceoside A1)
Mrv1652306202119553D
192199 0 0 0 0 999 V2000
-7.7703 -0.1995 4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 -0.1435 3.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 0.8001 2.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 -0.9633 4.3741 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6621 -1.4549 5.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -2.1702 3.4646 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7515 -2.8572 3.8378 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4716 -4.2037 3.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3547 -5.2882 3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -4.5443 3.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -4.1452 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 -4.1127 2.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 -3.7520 1.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5149 -4.1815 1.5918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7035 -5.5616 0.9539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1237 -5.3750 -0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8063 -4.5851 -0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6570 -5.6047 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -3.6742 -1.4574 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4742 -4.4666 -2.7763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2553 -3.6128 -4.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7398 -2.1489 -3.9233 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9172 -1.9607 -2.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1935 -2.7682 -3.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 -0.4508 -2.8634 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5368 0.1783 -4.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3113 0.0423 -5.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2040 0.7491 -4.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2077 2.1555 -4.8401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8714 2.4015 -6.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 2.6267 -6.3979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9548 3.9419 -5.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6247 5.0185 -6.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 6.0350 -6.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7385 6.7272 -5.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 7.6432 -5.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9555 8.3752 -4.1501 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2993 8.5709 -3.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2298 9.6664 -4.5004 S 0 0 2 0 0 6 0 0 0 0 0 0
6.4059 9.7800 -3.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 10.8541 -4.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 9.0426 -5.8026 O 0 5 0 0 0 1 0 0 0 0 0 0
2.7316 8.6290 -6.6929 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7682 8.3266 -7.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 8.4709 -7.4014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2972 8.8769 -6.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 7.0106 -7.8544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0025 6.7552 -9.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 4.1778 -4.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0624 4.8747 -3.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 2.8463 -3.8141 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0301 3.0196 -2.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 2.9983 -1.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5840 1.8427 -1.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 1.7906 -0.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3154 0.6230 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 1.6474 1.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1379 1.6856 2.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 0.4121 3.0042 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0099 -0.2420 3.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 -1.1550 4.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0267 -0.5385 5.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2642 -1.5030 6.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -1.0405 7.5898 S 0 0 1 0 0 6 0 0 0 0 0 0
-3.4543 -0.7441 7.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 -2.2087 8.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 0.1195 8.1054 O 0 5 0 0 0 1 0 0 0 0 0 0
1.2099 -1.7040 4.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8730 -2.3709 3.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 -0.5603 5.2197 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7243 -0.3442 6.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 0.5098 7.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8141 -0.1660 7.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 0.6280 8.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0360 -0.1428 8.4581 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5471 -0.3851 7.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 0.8725 9.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9948 1.6579 10.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 1.5870 9.6370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2690 1.6622 10.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 2.3198 11.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 0.8479 8.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7106 1.6939 8.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8960 0.7164 4.3781 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1485 1.4103 4.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5776 2.8293 1.0993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5880 2.6454 2.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 2.9695 -0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0870 4.1558 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 -1.4528 -5.3332 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9288 -2.1419 -6.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -1.4981 -6.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 -2.4518 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -1.7991 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -2.2332 0.9192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6099 -1.8384 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8871 0.8078 -8.0151 Na 0 3 0 0 0 15 0 0 0 0 0 0
4.5750 -0.4950 7.1110 Na 0 3 0 0 0 15 0 0 0 0 0 0
-8.5776 0.4159 3.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9985 -0.8618 5.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8656 0.2493 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4056 1.4904 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0658 1.4028 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 -0.3136 4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8962 -1.1925 6.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8923 -2.8905 3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 -1.8446 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -3.0290 4.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -2.1565 3.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3126 -5.2343 4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4005 -5.1905 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 -6.2972 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 -3.5227 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7573 -5.8550 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -6.3469 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8382 -4.8049 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 -6.2842 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -5.0960 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 -6.2428 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 -3.2791 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 -5.2246 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -5.0295 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -4.1370 -4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 -3.6031 -4.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -1.6187 -3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 -2.2715 -3.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8227 -2.8931 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -3.7655 -3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 -0.3067 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 0.1223 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 1.2344 -4.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4183 -0.2571 -4.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 0.4737 -6.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 2.5469 -4.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 1.7740 -5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7047 2.6646 -7.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 3.9093 -5.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 5.5516 -6.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 7.0239 -5.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 7.7594 -3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 9.3203 -4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 9.6711 -6.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 8.6034 -7.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 9.1198 -8.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 8.2502 -5.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 6.8305 -8.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 7.2027 -8.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 4.8349 -4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 5.6881 -3.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 2.1997 -3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 3.9120 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 2.7066 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 0.7036 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 0.5955 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -0.3310 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 0.7307 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 -0.2049 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 -2.0053 3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -0.2284 4.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 0.3673 5.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -2.4513 5.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 -3.0943 3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 -0.8769 5.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 1.4350 6.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9059 1.5722 7.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7931 0.4128 9.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8904 -1.1196 8.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.6746 6.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 -0.0837 10.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 1.9133 11.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 2.6225 9.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2026 1.6621 10.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 3.2629 10.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 2.5427 12.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -0.0615 9.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 1.0854 8.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 1.4187 4.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 2.1283 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 3.7576 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 3.3891 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 2.1295 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 4.2815 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -2.1560 -5.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 -1.6150 -7.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 -3.1739 -6.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 -1.1174 -5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 -0.8915 -6.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -2.5185 -6.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -0.8871 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 -1.6592 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 -1.3713 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
72 71 1 0 0 0 0
82 79 1 0 0 0 0
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43 36 1 0 0 0 0
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19 17 1 0 0 0 0
13 95 1 0 0 0 0
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35 34 1 0 0 0 0
11 12 2 0 0 0 0
23 24 1 6 0 0 0
27 28 1 0 0 0 0
43 44 1 0 0 0 0
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47 48 1 0 0 0 0
8 7 1 1 0 0 0
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37 38 1 0 0 0 0
4 2 1 0 0 0 0
59 84 1 0 0 0 0
2 1 2 3 0 0 0
84 70 1 0 0 0 0
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70 68 1 0 0 0 0
2 3 1 0 0 0 0
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61 60 1 0 0 0 0
17 18 1 1 0 0 0
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68162 1 1 0 0 0
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62161 1 0 0 0 0
61159 1 6 0 0 0
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1100 1 0 0 0 0
5105 1 0 0 0 0
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55153 1 1 0 0 0
81173 1 0 0 0 0
81174 1 0 0 0 0
81175 1 0 0 0 0
M CHG 4 42 -1 67 -1 97 1 98 1
M END
3D MOL for NP0034099 (achlioniceoside A1)
RDKit 3D
192199 0 0 0 0 0 0 0 0999 V2000
-7.7703 -0.1995 4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 -0.1435 3.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 0.8001 2.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 -0.9633 4.3741 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6621 -1.4549 5.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -2.1702 3.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -2.8572 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 -4.2037 3.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3547 -5.2882 3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -4.5443 3.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2993 8.5709 -3.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2298 9.6664 -4.5004 S 0 0 2 0 0 6 0 0 0 0 0 0
6.4059 9.7800 -3.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2972 8.8769 -6.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 7.0106 -7.8544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0025 6.7552 -9.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 4.1778 -4.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0624 4.8747 -3.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3460 1.7906 -0.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4090 1.6474 1.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.7243 -0.3442 6.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 0.5098 7.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8141 -0.1660 7.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 0.6280 8.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0360 -0.1428 8.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 -0.3851 7.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 0.8725 9.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9948 1.6579 10.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 1.5870 9.6370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2690 1.6622 10.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 2.3198 11.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 0.8479 8.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7106 1.6939 8.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8960 0.7164 4.3781 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1485 1.4103 4.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0822 1.7740 -5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8578 9.6711 -6.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 8.6034 -7.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 9.1198 -8.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 8.2502 -5.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 6.8305 -8.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 7.2027 -8.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 4.8349 -4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 5.6881 -3.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 2.1997 -3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 3.9120 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 2.7066 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 0.7036 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 0.5955 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -0.3310 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 0.7307 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 -0.2049 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5800 0.3673 5.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -2.4513 5.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 -3.0943 3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 -0.8769 5.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 1.4350 6.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9059 1.5722 7.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7931 0.4128 9.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8904 -1.1196 8.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.6746 6.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 -0.0837 10.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 1.9133 11.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 2.6225 9.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2026 1.6621 10.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 3.2629 10.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 2.5427 12.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -0.0615 9.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2476 1.4187 4.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 2.1283 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
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8 10 1 0
10 11 1 0
13 14 1 0
15 14 1 0
72 71 1 0
82 79 1 0
79 77 1 0
13 17 1 0
17 16 1 0
16 15 1 0
26 27 1 0
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90 22 1 0
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34 47 1 0
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22 21 1 0
21 20 1 0
20 19 1 0
93 19 1 0
47 45 1 0
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43 36 1 0
36 35 1 0
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19 17 1 0
13 95 1 0
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35 34 1 0
11 12 2 0
23 24 1 6
27 28 1 0
43 44 1 0
90 91 1 6
45 46 1 0
90 92 1 0
47 48 1 0
8 7 1 1
7 6 1 0
6 4 1 0
37 38 1 0
4 2 1 0
59 84 1 0
2 1 2 3
84 70 1 0
4 5 1 0
70 68 1 0
2 3 1 0
68 61 1 0
95 96 1 0
61 60 1 0
17 18 1 1
60 59 1 0
8 9 1 0
68 69 1 0
70 71 1 0
29 51 1 0
51 49 1 0
49 32 1 0
32 31 1 0
31 30 1 0
30 29 1 0
53 88 1 0
88 86 1 0
86 57 1 0
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88 89 1 0
53 52 1 0
38 39 1 0
32 33 1 0
39 40 2 0
49 50 1 0
39 41 2 0
51 52 1 0
39 42 1 6
13 11 1 1
84 85 1 0
63 64 1 0
64 67 1 1
75 76 1 0
62 63 1 0
64 65 2 0
72 82 1 0
64 66 2 0
14 8 1 0
80 81 1 0
74 75 1 0
61 62 1 0
59 58 1 0
36 37 1 0
34 33 1 0
29 28 1 0
55 56 1 0
72165 1 6
77170 1 1
78171 1 0
79172 1 6
82176 1 1
83177 1 0
75167 1 0
75168 1 0
74166 1 6
76169 1 0
59158 1 6
68162 1 1
69163 1 0
70164 1 1
84178 1 1
85179 1 0
62160 1 0
62161 1 0
61159 1 6
34139 1 6
43143 1 1
44144 1 0
45145 1 6
46146 1 0
47147 1 6
48148 1 0
37141 1 0
37142 1 0
36140 1 6
29135 1 6
32138 1 1
49149 1 6
50150 1 0
51151 1 1
31136 1 0
31137 1 0
14113 1 1
15114 1 0
15115 1 0
16116 1 0
16117 1 0
26132 1 0
26133 1 0
27134 1 6
25130 1 0
25131 1 0
22126 1 1
21124 1 0
21125 1 0
20122 1 0
20123 1 0
19121 1 1
95191 1 1
94190 1 0
24127 1 0
24128 1 0
24129 1 0
91184 1 0
91185 1 0
91186 1 0
92187 1 0
92188 1 0
92189 1 0
7108 1 0
7109 1 0
6106 1 0
6107 1 0
4104 1 1
1 99 1 0
1100 1 0
5105 1 0
3101 1 0
3102 1 0
3103 1 0
96192 1 0
18118 1 0
18119 1 0
18120 1 0
9110 1 0
9111 1 0
9112 1 0
53152 1 1
57157 1 6
86180 1 1
87181 1 0
88182 1 6
89183 1 0
56154 1 0
56155 1 0
56156 1 0
55153 1 1
81173 1 0
81174 1 0
81175 1 0
M CHG 4 42 -1 67 -1 97 1 98 1
M END
3D SDF for NP0034099 (achlioniceoside A1)
Mrv1652306202119553D
192199 0 0 0 0 999 V2000
-7.7703 -0.1995 4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 -0.1435 3.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 0.8001 2.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 -0.9633 4.3741 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6621 -1.4549 5.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -2.1702 3.4646 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7515 -2.8572 3.8378 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4716 -4.2037 3.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3547 -5.2882 3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -4.5443 3.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -4.1452 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 -4.1127 2.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 -3.7520 1.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5149 -4.1815 1.5918 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7035 -5.5616 0.9539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1237 -5.3750 -0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8063 -4.5851 -0.1988 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6570 -5.6047 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -3.6742 -1.4574 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4742 -4.4666 -2.7763 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2553 -3.6128 -4.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7398 -2.1489 -3.9233 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9172 -1.9607 -2.9038 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1935 -2.7682 -3.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 -0.4508 -2.8634 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5368 0.1783 -4.2367 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3113 0.0423 -5.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2040 0.7491 -4.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2077 2.1555 -4.8401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8714 2.4015 -6.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 2.6267 -6.3979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9548 3.9419 -5.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6247 5.0185 -6.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 6.0350 -6.7209 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7385 6.7272 -5.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 7.6432 -5.5001 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9555 8.3752 -4.1501 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2993 8.5709 -3.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2298 9.6664 -4.5004 S 0 0 2 0 0 6 0 0 0 0 0 0
6.4059 9.7800 -3.6512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3874 10.8541 -4.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4709 9.0426 -5.8026 O 0 5 0 0 0 1 0 0 0 0 0 0
2.7316 8.6290 -6.6929 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7682 8.3266 -7.6495 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 8.4709 -7.4014 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2972 8.8769 -6.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 7.0106 -7.8544 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0025 6.7552 -9.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1999 4.1778 -4.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0624 4.8747 -3.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2694 2.8463 -3.8141 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0301 3.0196 -2.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 2.9983 -1.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5840 1.8427 -1.3302 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3460 1.7906 -0.1163 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3154 0.6230 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4090 1.6474 1.0997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1379 1.6856 2.3357 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 0.4121 3.0042 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0099 -0.2420 3.1129 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1394 -1.1550 4.2177 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0267 -0.5385 5.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2642 -1.5030 6.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -1.0405 7.5898 S 0 0 1 0 0 6 0 0 0 0 0 0
-3.4543 -0.7441 7.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 -2.2087 8.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4240 0.1195 8.1054 O 0 5 0 0 0 1 0 0 0 0 0 0
1.2099 -1.7040 4.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8730 -2.3709 3.6201 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 -0.5603 5.2197 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7243 -0.3442 6.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 0.5098 7.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8141 -0.1660 7.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7148 0.6280 8.3679 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0360 -0.1428 8.4581 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5471 -0.3851 7.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 0.8725 9.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9948 1.6579 10.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7615 1.5870 9.6370 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2690 1.6622 10.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0129 2.3198 11.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 0.8479 8.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7106 1.6939 8.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8960 0.7164 4.3781 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1485 1.4103 4.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5776 2.8293 1.0993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5880 2.6454 2.1077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 2.9695 -0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0870 4.1558 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 -1.4528 -5.3332 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9288 -2.1419 -6.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -1.4981 -6.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 -2.4518 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -1.7991 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -2.2332 0.9192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6099 -1.8384 0.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8871 0.8078 -8.0151 Na 0 3 0 0 0 15 0 0 0 0 0 0
4.5750 -0.4950 7.1110 Na 0 3 0 0 0 15 0 0 0 0 0 0
-8.5776 0.4159 3.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9985 -0.8618 5.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8656 0.2493 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4056 1.4904 3.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0658 1.4028 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4791 -0.3136 4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8962 -1.1925 6.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8923 -2.8905 3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0175 -1.8446 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7159 -3.0290 4.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -2.1565 3.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3126 -5.2343 4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4005 -5.1905 3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 -6.2972 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 -3.5227 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7573 -5.8550 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1498 -6.3469 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9677 -6.3370 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8382 -4.8049 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 -6.2842 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -5.0960 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8097 -6.2428 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 -3.2791 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6830 -5.2246 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -5.0295 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 -4.1370 -4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 -3.6031 -4.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -1.6187 -3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 -2.2715 -3.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8227 -2.8931 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -3.7655 -3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 -0.3067 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5081 0.1223 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7802 1.2344 -4.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4183 -0.2571 -4.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5415 0.4737 -6.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2204 2.5469 -4.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 1.7740 -5.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7047 2.6646 -7.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 3.9093 -5.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 5.5516 -6.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7673 7.0239 -5.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4858 7.7594 -3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 9.3203 -4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 9.6711 -6.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 8.6034 -7.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 9.1198 -8.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 8.2502 -5.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 6.8305 -8.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8663 7.2027 -8.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 4.8349 -4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 5.6881 -3.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 2.1997 -3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 3.9120 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 2.7066 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8790 0.7036 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 0.5955 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7785 -0.3310 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1797 0.7307 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9309 -0.2049 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6922 -2.0053 3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9765 -0.2284 4.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5800 0.3673 5.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0584 -2.4513 5.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 -3.0943 3.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 -0.8769 5.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7658 1.4350 6.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9059 1.5722 7.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7931 0.4128 9.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8904 -1.1196 8.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 -0.6746 6.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9706 -0.0837 10.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4445 1.9133 11.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9189 2.6225 9.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2026 1.6621 10.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 3.2629 10.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8527 2.5427 12.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4464 -0.0615 9.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0649 1.0854 8.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 1.4187 4.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 2.1283 3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 3.7576 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 3.3891 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9631 2.1295 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 4.2815 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 -2.1560 -5.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 -1.6150 -7.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6509 -3.1739 -6.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 -1.1174 -5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 -0.8915 -6.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -2.5185 -6.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 -0.8871 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4087 -1.6592 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 -1.3713 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
72 71 1 0 0 0 0
82 79 1 0 0 0 0
79 77 1 0 0 0 0
13 17 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
26 27 1 0 0 0 0
77 74 1 0 0 0 0
74 73 1 0 0 0 0
73 72 1 0 0 0 0
77 78 1 0 0 0 0
26 25 1 0 0 0 0
27 90 1 0 0 0 0
90 22 1 0 0 0 0
23 25 1 0 0 0 0
23 22 1 0 0 0 0
79 80 1 0 0 0 0
82 83 1 0 0 0 0
34 47 1 0 0 0 0
23 93 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
93 19 1 0 0 0 0
47 45 1 0 0 0 0
45 43 1 0 0 0 0
43 36 1 0 0 0 0
36 35 1 0 0 0 0
93 94 2 0 0 0 0
19 17 1 0 0 0 0
13 95 1 0 0 0 0
95 94 1 0 0 0 0
35 34 1 0 0 0 0
11 12 2 0 0 0 0
23 24 1 6 0 0 0
27 28 1 0 0 0 0
43 44 1 0 0 0 0
90 91 1 6 0 0 0
45 46 1 0 0 0 0
90 92 1 0 0 0 0
47 48 1 0 0 0 0
8 7 1 1 0 0 0
7 6 1 0 0 0 0
6 4 1 0 0 0 0
37 38 1 0 0 0 0
4 2 1 0 0 0 0
59 84 1 0 0 0 0
2 1 2 3 0 0 0
84 70 1 0 0 0 0
4 5 1 0 0 0 0
70 68 1 0 0 0 0
2 3 1 0 0 0 0
68 61 1 0 0 0 0
95 96 1 0 0 0 0
61 60 1 0 0 0 0
17 18 1 1 0 0 0
60 59 1 0 0 0 0
8 9 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
29 51 1 0 0 0 0
51 49 1 0 0 0 0
49 32 1 0 0 0 0
32 31 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
53 88 1 0 0 0 0
88 86 1 0 0 0 0
86 57 1 0 0 0 0
57 55 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
57 58 1 0 0 0 0
86 87 1 0 0 0 0
88 89 1 0 0 0 0
53 52 1 0 0 0 0
38 39 1 0 0 0 0
32 33 1 0 0 0 0
39 40 2 0 0 0 0
49 50 1 0 0 0 0
39 41 2 0 0 0 0
51 52 1 0 0 0 0
39 42 1 6 0 0 0
13 11 1 1 0 0 0
84 85 1 0 0 0 0
63 64 1 0 0 0 0
64 67 1 1 0 0 0
75 76 1 0 0 0 0
62 63 1 0 0 0 0
64 65 2 0 0 0 0
72 82 1 0 0 0 0
64 66 2 0 0 0 0
14 8 1 0 0 0 0
80 81 1 0 0 0 0
74 75 1 0 0 0 0
61 62 1 0 0 0 0
59 58 1 0 0 0 0
36 37 1 0 0 0 0
34 33 1 0 0 0 0
29 28 1 0 0 0 0
55 56 1 0 0 0 0
72165 1 6 0 0 0
77170 1 1 0 0 0
78171 1 0 0 0 0
79172 1 6 0 0 0
82176 1 1 0 0 0
83177 1 0 0 0 0
75167 1 0 0 0 0
75168 1 0 0 0 0
74166 1 6 0 0 0
76169 1 0 0 0 0
59158 1 6 0 0 0
68162 1 1 0 0 0
69163 1 0 0 0 0
70164 1 1 0 0 0
84178 1 1 0 0 0
85179 1 0 0 0 0
62160 1 0 0 0 0
62161 1 0 0 0 0
61159 1 6 0 0 0
34139 1 6 0 0 0
43143 1 1 0 0 0
44144 1 0 0 0 0
45145 1 6 0 0 0
46146 1 0 0 0 0
47147 1 6 0 0 0
48148 1 0 0 0 0
37141 1 0 0 0 0
37142 1 0 0 0 0
36140 1 6 0 0 0
29135 1 6 0 0 0
32138 1 1 0 0 0
49149 1 6 0 0 0
50150 1 0 0 0 0
51151 1 1 0 0 0
31136 1 0 0 0 0
31137 1 0 0 0 0
14113 1 1 0 0 0
15114 1 0 0 0 0
15115 1 0 0 0 0
16116 1 0 0 0 0
16117 1 0 0 0 0
26132 1 0 0 0 0
26133 1 0 0 0 0
27134 1 6 0 0 0
25130 1 0 0 0 0
25131 1 0 0 0 0
22126 1 1 0 0 0
21124 1 0 0 0 0
21125 1 0 0 0 0
20122 1 0 0 0 0
20123 1 0 0 0 0
19121 1 1 0 0 0
95191 1 1 0 0 0
94190 1 0 0 0 0
24127 1 0 0 0 0
24128 1 0 0 0 0
24129 1 0 0 0 0
91184 1 0 0 0 0
91185 1 0 0 0 0
91186 1 0 0 0 0
92187 1 0 0 0 0
92188 1 0 0 0 0
92189 1 0 0 0 0
7108 1 0 0 0 0
7109 1 0 0 0 0
6106 1 0 0 0 0
6107 1 0 0 0 0
4104 1 1 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
5105 1 0 0 0 0
3101 1 0 0 0 0
3102 1 0 0 0 0
3103 1 0 0 0 0
96192 1 0 0 0 0
18118 1 0 0 0 0
18119 1 0 0 0 0
18120 1 0 0 0 0
9110 1 0 0 0 0
9111 1 0 0 0 0
9112 1 0 0 0 0
53152 1 1 0 0 0
57157 1 6 0 0 0
86180 1 1 0 0 0
87181 1 0 0 0 0
88182 1 6 0 0 0
89183 1 0 0 0 0
56154 1 0 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
55153 1 1 0 0 0
81173 1 0 0 0 0
81174 1 0 0 0 0
81175 1 0 0 0 0
M CHG 4 42 -1 67 -1 97 1 98 1
M END
> <DATABASE_ID>
NP0034099
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])[C@]([H])(O[H])[C@@]89C(=O)O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H96O34S2.2Na/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52;;/h18,24-25,27-54,61-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80);;/q;2*+1/p-2/t24-,25+,27+,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+,51-,52+,53+,54+,57-,58+,59+,60-;;/m1../s1
> <INCHI_KEY>
QKAMFUXFUFYQHZ-LGVSYOLVSA-L
> <FORMULA>
C60H94Na2O34S2
> <MOLECULAR_WEIGHT>
1469.48
> <EXACT_MASS>
1468.48633101
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
141.215762926382
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
disodium [(2R,3S,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2S,5R,6S,9R,10S,13S,16R,18R)-10-hydroxy-6-[(3S)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
-6.0922767825715844
> <ALOGPS_LOGS>
-2.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-1.7035656854900116
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.309123137853371
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833711457206526
> <JCHEM_POLAR_SURFACE_AREA>
523.6800000000002
> <JCHEM_REFRACTIVITY>
313.5745999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
disodium [(2R,3S,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2S,5R,6S,9R,10S,13S,16R,18R)-10-hydroxy-6-[(3S)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034099 (achlioniceoside A1)
RDKit 3D
192199 0 0 0 0 0 0 0 0999 V2000
-7.7703 -0.1995 4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5276 -0.1435 3.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2004 0.8001 2.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3596 -0.9633 4.3741 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6621 -1.4549 5.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0699 -2.1702 3.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -2.8572 3.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4716 -4.2037 3.1241 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3547 -5.2882 3.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -4.5443 3.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 -4.1452 2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 4 42 -1 67 -1 97 1 98 1
M END
PDB for NP0034099 (achlioniceoside A1)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -7.770 -0.200 4.359 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.528 -0.144 3.847 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.200 0.800 2.721 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.360 -0.963 4.374 0.00 0.00 C+0 HETATM 5 O UNK 0 -5.662 -1.455 5.676 0.00 0.00 O+0 HETATM 6 C UNK 0 -5.070 -2.170 3.465 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.752 -2.857 3.838 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.472 -4.204 3.124 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.355 -5.288 3.759 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.099 -4.544 3.388 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.285 -4.145 2.364 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.068 -4.113 2.486 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.094 -3.752 1.131 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.515 -4.181 1.592 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.704 -5.562 0.954 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.124 -5.375 -0.427 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.806 -4.585 -0.199 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.657 -5.605 -0.015 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.493 -3.674 -1.457 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.474 -4.467 -2.776 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.255 -3.613 -4.024 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.740 -2.149 -3.923 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.917 -1.961 -2.904 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.194 -2.768 -3.236 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.301 -0.451 -2.863 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.537 0.178 -4.237 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.311 0.042 -5.146 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.204 0.749 -4.573 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.208 2.155 -4.840 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.871 2.401 -6.207 0.00 0.00 O+0 HETATM 31 C UNK 0 0.522 2.627 -6.398 0.00 0.00 C+0 HETATM 32 C UNK 0 0.955 3.942 -5.734 0.00 0.00 C+0 HETATM 33 O UNK 0 0.625 5.019 -6.630 0.00 0.00 O+0 HETATM 34 C UNK 0 1.628 6.035 -6.721 0.00 0.00 C+0 HETATM 35 O UNK 0 1.738 6.727 -5.467 0.00 0.00 O+0 HETATM 36 C UNK 0 2.868 7.643 -5.500 0.00 0.00 C+0 HETATM 37 C UNK 0 2.955 8.375 -4.150 0.00 0.00 C+0 HETATM 38 O UNK 0 4.299 8.571 -3.732 0.00 0.00 O+0 HETATM 39 S UNK 0 5.230 9.666 -4.500 0.00 0.00 S+0 HETATM 40 O UNK 0 6.406 9.780 -3.651 0.00 0.00 O+0 HETATM 41 O UNK 0 4.387 10.854 -4.564 0.00 0.00 O+0 HETATM 42 O UNK 0 5.471 9.043 -5.803 0.00 0.00 O-1 HETATM 43 C UNK 0 2.732 8.629 -6.693 0.00 0.00 C+0 HETATM 44 O UNK 0 3.768 8.327 -7.649 0.00 0.00 O+0 HETATM 45 C UNK 0 1.378 8.471 -7.401 0.00 0.00 C+0 HETATM 46 O UNK 0 0.297 8.877 -6.553 0.00 0.00 O+0 HETATM 47 C UNK 0 1.209 7.011 -7.854 0.00 0.00 C+0 HETATM 48 O UNK 0 2.002 6.755 -9.031 0.00 0.00 O+0 HETATM 49 C UNK 0 0.200 4.178 -4.409 0.00 0.00 C+0 HETATM 50 O UNK 0 1.062 4.875 -3.497 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.269 2.846 -3.814 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.030 3.020 -2.603 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.245 2.998 -1.402 0.00 0.00 C+0 HETATM 54 O UNK 0 0.584 1.843 -1.330 0.00 0.00 O+0 HETATM 55 C UNK 0 1.346 1.791 -0.116 0.00 0.00 C+0 HETATM 56 C UNK 0 2.315 0.623 -0.253 0.00 0.00 C+0 HETATM 57 C UNK 0 0.409 1.647 1.100 0.00 0.00 C+0 HETATM 58 O UNK 0 1.138 1.686 2.336 0.00 0.00 O+0 HETATM 59 C UNK 0 1.258 0.412 3.004 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.010 -0.242 3.113 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.139 -1.155 4.218 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.027 -0.539 5.301 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.264 -1.503 6.307 0.00 0.00 O+0 HETATM 64 S UNK 0 -2.149 -1.040 7.590 0.00 0.00 S+0 HETATM 65 O UNK 0 -3.454 -0.744 7.001 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.126 -2.209 8.459 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.424 0.120 8.105 0.00 0.00 O-1 HETATM 68 C UNK 0 1.210 -1.704 4.711 0.00 0.00 C+0 HETATM 69 O UNK 0 1.873 -2.371 3.620 0.00 0.00 O+0 HETATM 70 C UNK 0 2.103 -0.560 5.220 0.00 0.00 C+0 HETATM 71 O UNK 0 1.724 -0.344 6.588 0.00 0.00 O+0 HETATM 72 C UNK 0 2.582 0.510 7.341 0.00 0.00 C+0 HETATM 73 O UNK 0 3.814 -0.166 7.584 0.00 0.00 O+0 HETATM 74 C UNK 0 4.715 0.628 8.368 0.00 0.00 C+0 HETATM 75 C UNK 0 6.036 -0.143 8.458 0.00 0.00 C+0 HETATM 76 O UNK 0 6.547 -0.385 7.144 0.00 0.00 O+0 HETATM 77 C UNK 0 4.117 0.873 9.751 0.00 0.00 C+0 HETATM 78 O UNK 0 4.995 1.658 10.567 0.00 0.00 O+0 HETATM 79 C UNK 0 2.761 1.587 9.637 0.00 0.00 C+0 HETATM 80 O UNK 0 2.269 1.662 10.999 0.00 0.00 O+0 HETATM 81 C UNK 0 1.013 2.320 11.121 0.00 0.00 C+0 HETATM 82 C UNK 0 1.835 0.848 8.656 0.00 0.00 C+0 HETATM 83 O UNK 0 0.711 1.694 8.348 0.00 0.00 O+0 HETATM 84 C UNK 0 1.896 0.716 4.378 0.00 0.00 C+0 HETATM 85 O UNK 0 3.148 1.410 4.212 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.578 2.829 1.099 0.00 0.00 C+0 HETATM 87 O UNK 0 -1.588 2.645 2.108 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.270 2.970 -0.254 0.00 0.00 C+0 HETATM 89 O UNK 0 -2.087 4.156 -0.247 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.903 -1.453 -5.333 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.929 -2.142 -6.261 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.545 -1.498 -6.086 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.414 -2.452 -1.521 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.625 -1.799 -0.359 0.00 0.00 C+0 HETATM 95 C UNK 0 -1.972 -2.233 0.919 0.00 0.00 C+0 HETATM 96 O UNK 0 -0.610 -1.838 0.790 0.00 0.00 O+0 HETATM 97 Na UNK 0 -9.887 0.808 -8.015 0.00 0.00 Na+1 HETATM 98 Na UNK 0 4.575 -0.495 7.111 0.00 0.00 Na+1 HETATM 99 H UNK 0 -8.578 0.416 3.979 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.999 -0.862 5.190 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.866 0.249 1.837 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.406 1.490 3.023 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.066 1.403 2.426 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.479 -0.314 4.447 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.896 -1.192 6.252 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.892 -2.890 3.547 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.018 -1.845 2.421 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.716 -3.029 4.922 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.933 -2.156 3.666 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.313 -5.234 4.854 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.401 -5.191 3.453 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.008 -6.297 3.514 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.298 -3.523 1.204 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.757 -5.855 0.917 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.150 -6.347 1.480 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.968 -6.337 -0.927 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.838 -4.805 -1.031 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.574 -6.284 -0.869 0.00 0.00 H+0 HETATM 119 H UNK 0 0.307 -5.096 0.093 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.810 -6.243 0.862 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.472 -3.279 -1.340 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.683 -5.225 -2.754 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.405 -5.029 -2.902 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.724 -4.137 -4.862 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.180 -3.603 -4.245 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.892 -1.619 -3.455 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.829 -2.272 -3.972 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.823 -2.893 -2.346 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.982 -3.765 -3.628 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.211 -0.307 -2.266 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.508 0.122 -2.363 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.780 1.234 -4.078 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.418 -0.257 -4.716 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.542 0.474 -6.130 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.220 2.547 -4.697 0.00 0.00 H+0 HETATM 136 H UNK 0 1.082 1.774 -5.995 0.00 0.00 H+0 HETATM 137 H UNK 0 0.705 2.665 -7.477 0.00 0.00 H+0 HETATM 138 H UNK 0 2.041 3.909 -5.582 0.00 0.00 H+0 HETATM 139 H UNK 0 2.583 5.552 -6.968 0.00 0.00 H+0 HETATM 140 H UNK 0 3.767 7.024 -5.613 0.00 0.00 H+0 HETATM 141 H UNK 0 2.486 7.759 -3.375 0.00 0.00 H+0 HETATM 142 H UNK 0 2.401 9.320 -4.150 0.00 0.00 H+0 HETATM 143 H UNK 0 2.858 9.671 -6.386 0.00 0.00 H+0 HETATM 144 H UNK 0 4.605 8.603 -7.181 0.00 0.00 H+0 HETATM 145 H UNK 0 1.361 9.120 -8.285 0.00 0.00 H+0 HETATM 146 H UNK 0 0.264 8.250 -5.806 0.00 0.00 H+0 HETATM 147 H UNK 0 0.167 6.830 -8.139 0.00 0.00 H+0 HETATM 148 H UNK 0 2.866 7.203 -8.875 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.666 4.835 -4.557 0.00 0.00 H+0 HETATM 150 H UNK 0 1.343 5.688 -3.967 0.00 0.00 H+0 HETATM 151 H UNK 0 0.595 2.200 -3.621 0.00 0.00 H+0 HETATM 152 H UNK 0 0.357 3.912 -1.355 0.00 0.00 H+0 HETATM 153 H UNK 0 1.946 2.707 -0.029 0.00 0.00 H+0 HETATM 154 H UNK 0 2.879 0.704 -1.190 0.00 0.00 H+0 HETATM 155 H UNK 0 3.032 0.596 0.572 0.00 0.00 H+0 HETATM 156 H UNK 0 1.779 -0.331 -0.292 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.180 0.731 1.004 0.00 0.00 H+0 HETATM 158 H UNK 0 1.931 -0.205 2.402 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.692 -2.005 3.818 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.976 -0.228 4.850 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.580 0.367 5.719 0.00 0.00 H+0 HETATM 162 H UNK 0 1.058 -2.451 5.499 0.00 0.00 H+0 HETATM 163 H UNK 0 1.281 -3.094 3.312 0.00 0.00 H+0 HETATM 164 H UNK 0 3.153 -0.877 5.189 0.00 0.00 H+0 HETATM 165 H UNK 0 2.766 1.435 6.783 0.00 0.00 H+0 HETATM 166 H UNK 0 4.906 1.572 7.841 0.00 0.00 H+0 HETATM 167 H UNK 0 6.793 0.413 9.019 0.00 0.00 H+0 HETATM 168 H UNK 0 5.890 -1.120 8.931 0.00 0.00 H+0 HETATM 169 H UNK 0 5.774 -0.675 6.618 0.00 0.00 H+0 HETATM 170 H UNK 0 3.971 -0.084 10.271 0.00 0.00 H+0 HETATM 171 H UNK 0 4.444 1.913 11.336 0.00 0.00 H+0 HETATM 172 H UNK 0 2.919 2.623 9.306 0.00 0.00 H+0 HETATM 173 H UNK 0 0.203 1.662 10.796 0.00 0.00 H+0 HETATM 174 H UNK 0 1.003 3.263 10.567 0.00 0.00 H+0 HETATM 175 H UNK 0 0.853 2.543 12.180 0.00 0.00 H+0 HETATM 176 H UNK 0 1.446 -0.062 9.132 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.065 1.085 8.206 0.00 0.00 H+0 HETATM 178 H UNK 0 1.248 1.419 4.916 0.00 0.00 H+0 HETATM 179 H UNK 0 2.950 2.128 3.579 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.057 3.758 1.365 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.209 3.389 1.985 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.963 2.130 -0.395 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.349 4.282 -1.181 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.939 -2.156 -5.855 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.989 -1.615 -7.222 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.651 -3.174 -6.494 0.00 0.00 H+0 HETATM 187 H UNK 0 0.276 -1.117 -5.468 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.582 -0.892 -6.998 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.284 -2.519 -6.386 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.208 -0.887 -0.304 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.409 -1.659 1.738 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.361 -1.371 1.612 0.00 0.00 H+0 CONECT 1 2 99 100 CONECT 2 4 1 3 CONECT 3 2 101 102 103 CONECT 4 6 2 5 104 CONECT 5 4 105 CONECT 6 7 4 106 107 CONECT 7 8 6 108 109 CONECT 8 10 7 9 14 CONECT 9 8 110 111 112 CONECT 10 8 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 14 17 95 11 CONECT 14 13 15 8 113 CONECT 15 14 16 114 115 CONECT 16 17 15 116 117 CONECT 17 13 16 19 18 CONECT 18 17 118 119 120 CONECT 19 20 93 17 121 CONECT 20 21 19 122 123 CONECT 21 22 20 124 125 CONECT 22 90 23 21 126 CONECT 23 25 22 93 24 CONECT 24 23 127 128 129 CONECT 25 26 23 130 131 CONECT 26 27 25 132 133 CONECT 27 26 90 28 134 CONECT 28 27 29 CONECT 29 51 30 28 135 CONECT 30 31 29 CONECT 31 32 30 136 137 CONECT 32 49 31 33 138 CONECT 33 32 34 CONECT 34 47 35 33 139 CONECT 35 36 34 CONECT 36 43 35 37 140 CONECT 37 38 36 141 142 CONECT 38 37 39 CONECT 39 38 40 41 42 CONECT 40 39 CONECT 41 39 CONECT 42 39 CONECT 43 45 36 44 143 CONECT 44 43 144 CONECT 45 47 43 46 145 CONECT 46 45 146 CONECT 47 34 45 48 147 CONECT 48 47 148 CONECT 49 51 32 50 149 CONECT 50 49 150 CONECT 51 29 49 52 151 CONECT 52 53 51 CONECT 53 88 54 52 152 CONECT 54 55 53 CONECT 55 57 54 56 153 CONECT 56 55 154 155 156 CONECT 57 86 55 58 157 CONECT 58 57 59 CONECT 59 84 60 58 158 CONECT 60 61 59 CONECT 61 68 60 62 159 CONECT 62 63 61 160 161 CONECT 63 64 62 CONECT 64 63 67 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 64 CONECT 68 70 61 69 162 CONECT 69 68 163 CONECT 70 84 68 71 164 CONECT 71 72 70 CONECT 72 71 73 82 165 CONECT 73 74 72 CONECT 74 77 73 75 166 CONECT 75 76 74 167 168 CONECT 76 75 169 CONECT 77 79 74 78 170 CONECT 78 77 171 CONECT 79 82 77 80 172 CONECT 80 79 81 CONECT 81 80 173 174 175 CONECT 82 79 83 72 176 CONECT 83 82 177 CONECT 84 59 70 85 178 CONECT 85 84 179 CONECT 86 88 57 87 180 CONECT 87 86 181 CONECT 88 53 86 89 182 CONECT 89 88 183 CONECT 90 27 22 91 92 CONECT 91 90 184 185 186 CONECT 92 90 187 188 189 CONECT 93 23 19 94 CONECT 94 93 95 190 CONECT 95 13 94 96 191 CONECT 96 95 192 CONECT 99 1 CONECT 100 1 CONECT 101 3 CONECT 102 3 CONECT 103 3 CONECT 104 4 CONECT 105 5 CONECT 106 6 CONECT 107 6 CONECT 108 7 CONECT 109 7 CONECT 110 9 CONECT 111 9 CONECT 112 9 CONECT 113 14 CONECT 114 15 CONECT 115 15 CONECT 116 16 CONECT 117 16 CONECT 118 18 CONECT 119 18 CONECT 120 18 CONECT 121 19 CONECT 122 20 CONECT 123 20 CONECT 124 21 CONECT 125 21 CONECT 126 22 CONECT 127 24 CONECT 128 24 CONECT 129 24 CONECT 130 25 CONECT 131 25 CONECT 132 26 CONECT 133 26 CONECT 134 27 CONECT 135 29 CONECT 136 31 CONECT 137 31 CONECT 138 32 CONECT 139 34 CONECT 140 36 CONECT 141 37 CONECT 142 37 CONECT 143 43 CONECT 144 44 CONECT 145 45 CONECT 146 46 CONECT 147 47 CONECT 148 48 CONECT 149 49 CONECT 150 50 CONECT 151 51 CONECT 152 53 CONECT 153 55 CONECT 154 56 CONECT 155 56 CONECT 156 56 CONECT 157 57 CONECT 158 59 CONECT 159 61 CONECT 160 62 CONECT 161 62 CONECT 162 68 CONECT 163 69 CONECT 164 70 CONECT 165 72 CONECT 166 74 CONECT 167 75 CONECT 168 75 CONECT 169 76 CONECT 170 77 CONECT 171 78 CONECT 172 79 CONECT 173 81 CONECT 174 81 CONECT 175 81 CONECT 176 82 CONECT 177 83 CONECT 178 84 CONECT 179 85 CONECT 180 86 CONECT 181 87 CONECT 182 88 CONECT 183 89 CONECT 184 91 CONECT 185 91 CONECT 186 91 CONECT 187 92 CONECT 188 92 CONECT 189 92 CONECT 190 94 CONECT 191 95 CONECT 192 96 MASTER 0 0 0 0 0 0 0 0 192 0 398 0 END SMILES for NP0034099 (achlioniceoside A1)[Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])[C@]([H])(O[H])[C@@]89C(=O)O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H] INCHI for NP0034099 (achlioniceoside A1)InChI=1S/C60H96O34S2.2Na/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52;;/h18,24-25,27-54,61-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80);;/q;2*+1/p-2/t24-,25+,27+,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+,51-,52+,53+,54+,57-,58+,59+,60-;;/m1../s1 3D Structure for NP0034099 (achlioniceoside A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H94Na2O34S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1469.4800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1468.48633 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | disodium [(2R,3S,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2S,5R,6S,9R,10S,13S,16R,18R)-10-hydroxy-6-[(3S)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | disodium [(2R,3S,4S,5R,6R)-6-{[(3R,4S,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-[(sulfooxy)methyl]oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-{[(1R,2S,5R,6S,9R,10S,13S,16R,18R)-10-hydroxy-6-[(3S)-3-hydroxy-4-methylpent-4-en-1-yl]-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[C@]5([H])C([H])([H])C([H])([H])[C@@]6(C7=C([H])[C@]([H])(O[H])[C@@]89C(=O)O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]6([H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]4([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[S]([O-])(=O)=O)[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H96O34S2.2Na/c1-23(2)27(62)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(63)60(33,58)55(74)94-59)90-54-49(39(67)29(20-82-54)87-51-42(70)40(68)36(64)30(88-51)21-83-95(75,76)77)93-50-43(71)41(69)46(24(3)85-50)91-53-45(73)48(38(66)31(89-53)22-84-96(78,79)80)92-52-44(72)47(81-9)37(65)28(19-61)86-52;;/h18,24-25,27-54,61-73H,1,10-17,19-22H2,2-9H3,(H,75,76,77)(H,78,79,80);;/q;2*+1/p-2/t24-,25+,27+,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+,51-,52+,53+,54+,57-,58+,59+,60-;;/m1../s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QKAMFUXFUFYQHZ-LGVSYOLVSA-L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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