Showing NP-Card for deapio-platyconic acid B lactone (NP0035646)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:02:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035646 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | deapio-platyconic acid B lactone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Deapio-platyconic acid B lactone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. deapio-platyconic acid B lactone is found in Platycodon grandiflorum. deapio-platyconic acid B lactone was first documented in 2010 (PMID: 20939516). Based on a literature review very few articles have been published on deapio-platyconic acid B lactone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0035646 (deapio-platyconic acid B lactone)
Mrv1652306202121023D
177187 0 0 0 0 999 V2000
1.2549 3.4002 5.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 4.0037 4.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4363 5.0287 4.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 5.6167 2.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3473 4.6597 1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 4.4984 2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2173 3.0835 1.7037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5808 2.0889 2.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 0.8294 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0532 0.5754 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 -0.2212 2.9765 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1416 -0.4184 4.0866 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0560 -1.6120 3.8171 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2797 -2.9515 3.7721 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0963 -3.9586 2.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 -3.5251 5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -2.7759 3.1482 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8032 -1.5557 2.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5571 -1.5751 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -2.3360 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -2.4342 -0.8171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2171 -1.5732 -0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7738 -1.3744 -1.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0733 -0.6500 -2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -2.7559 -2.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6389 -2.6670 -3.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5648 -1.6809 -4.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -0.4806 -3.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 0.5449 -4.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -0.6518 -2.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4135 0.3055 -1.6520 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7995 0.0565 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -0.5992 -1.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6128 0.7688 -0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6659 0.5813 0.5930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5989 -0.2702 0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5550 0.6479 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 -0.7384 1.6823 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4220 -1.6736 2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 0.5054 2.5625 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7613 0.3253 3.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2982 -0.4891 4.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 -2.1219 -2.1255 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0534 -2.1698 -2.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 -3.4776 -2.8564 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1119 -4.0556 -4.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 -4.8258 -4.8532 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6025 -3.9596 -5.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5108 -3.5095 -6.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 -2.2390 -7.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8999 -2.1270 -8.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -1.6981 -8.3237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7627 -2.7403 -7.5086 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3769 -2.4163 -7.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 -0.2897 -7.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1728 0.6996 -8.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 0.1010 -7.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7557 1.2156 -6.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5299 -1.0799 -6.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7769 -0.6549 -5.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0907 -5.5355 -4.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4236 -6.4572 -3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8955 -4.5616 -3.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1344 -4.2456 -3.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1436 -3.2585 -2.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6003 -2.7063 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 2.9457 1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3624 3.8260 0.9887 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0399 5.2863 1.2942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5544 5.6391 2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 5.5245 1.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2797 6.8711 1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 6.2709 2.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0475 7.3677 3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 5.2660 2.1267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8155 5.9661 1.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 4.5466 3.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7760 3.4432 3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 3.7746 3.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7242 3.0002 4.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 1.6238 4.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9276 1.4527 2.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1712 0.9650 3.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 2.7737 2.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8163 2.5136 0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 3.5259 2.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1732 4.7479 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 2.5604 5.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 3.0445 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 4.1527 6.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 3.2135 3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 6.4145 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 4.6344 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 2.9388 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 0.4792 4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -0.5598 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5804 -1.4387 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8385 -1.6530 4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 -4.0872 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 -4.9435 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 -3.6239 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 -3.7061 5.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -4.4778 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -2.8399 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -3.6911 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 -2.6719 3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -1.6938 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -2.9247 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 -3.4861 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -2.1720 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3785 -2.1844 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -0.6390 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -1.1399 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 0.3876 -3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -3.4511 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -3.2039 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 -3.6339 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 0.2157 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 1.3482 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 0.9300 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 -1.1602 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 1.4155 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 1.3073 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 1.5711 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 0.1233 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 0.1358 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 1.0535 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 1.5350 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 -2.6129 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 -1.9814 3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -1.1884 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 0.8261 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 1.3538 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 1.2980 4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 -0.0460 5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 -2.6010 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -4.0951 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -5.5884 -5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1657 -3.1132 -5.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2706 -4.5527 -6.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7676 -2.2258 -7.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 -1.6369 -9.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -2.8039 -6.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 -3.7313 -7.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -3.1324 -6.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.2211 -6.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 1.5669 -8.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5395 0.4635 -7.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 1.0069 -5.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 -1.4074 -5.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6274 0.2714 -5.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -6.1261 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9929 -7.1335 -3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 -5.0479 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6135 -3.6553 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4079 -2.5000 -3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0144 -1.9438 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 3.5812 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 3.6300 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5378 5.9451 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0649 6.4323 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 5.4548 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 7.4733 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 6.6863 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 7.2443 3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 4.5276 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 6.8749 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 5.2487 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 4.8231 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 1.2052 3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2318 1.0952 4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 0.6774 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 0.9334 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 3.3931 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8059 3.3918 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 2.9666 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 5.2571 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
18 17 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 17 1 0 0 0 0
53 54 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
48 49 1 0 0 0 0
18107 1 6 0 0 0
31 32 1 0 0 0 0
11 9 1 6 0 0 0
26 43 1 0 0 0 0
36 37 1 6 0 0 0
45 65 1 0 0 0 0
23 24 1 6 0 0 0
65 63 1 0 0 0 0
26 27 1 0 0 0 0
43 44 1 0 0 0 0
63 61 1 0 0 0 0
38 39 1 1 0 0 0
61 47 1 0 0 0 0
41 42 1 0 0 0 0
30 31 1 1 0 0 0
26 25 1 0 0 0 0
27 28 1 0 0 0 0
30 28 1 0 0 0 0
43 30 1 0 0 0 0
28 29 2 0 0 0 0
30 33 1 0 0 0 0
9 10 2 0 0 0 0
23 25 1 0 0 0 0
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61 62 1 0 0 0 0
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18 11 1 0 0 0 0
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67 7 1 0 0 0 0
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52 53 1 0 0 0 0
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2 1 1 0 0 0 0
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73 74 1 0 0 0 0
79 78 1 0 0 0 0
7 8 1 0 0 0 0
45137 1 1 0 0 0
61152 1 6 0 0 0
62153 1 0 0 0 0
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64155 1 0 0 0 0
65156 1 6 0 0 0
66157 1 0 0 0 0
48139 1 0 0 0 0
48140 1 0 0 0 0
47138 1 6 0 0 0
50141 1 6 0 0 0
55146 1 1 0 0 0
56147 1 0 0 0 0
57148 1 6 0 0 0
58149 1 0 0 0 0
59150 1 1 0 0 0
60151 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
52142 1 6 0 0 0
54145 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
32120 1 0 0 0 0
26117 1 6 0 0 0
43136 1 1 0 0 0
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25116 1 0 0 0 0
33121 1 1 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 0 0 0 0
35125 1 0 0 0 0
22111 1 1 0 0 0
20108 1 0 0 0 0
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21110 1 0 0 0 0
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40133 1 0 0 0 0
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68159 1 0 0 0 0
M END
3D MOL for NP0035646 (deapio-platyconic acid B lactone)
RDKit 3D
177187 0 0 0 0 0 0 0 0999 V2000
1.2549 3.4002 5.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 4.0037 4.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4363 5.0287 4.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 5.6167 2.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3473 4.6597 1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 4.4984 2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2173 3.0835 1.7037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5808 2.0889 2.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 0.8294 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0532 0.5754 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 -0.2212 2.9765 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1416 -0.4184 4.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -1.6120 3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2797 -2.9515 3.7721 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0963 -3.9586 2.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 -3.5251 5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -2.7759 3.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 -1.5557 2.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5571 -1.5751 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -2.3360 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -2.4342 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 -1.5732 -0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7738 -1.3744 -1.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0733 -0.6500 -2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -2.7559 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -2.6670 -3.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5648 -1.6809 -4.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -0.4806 -3.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 0.5449 -4.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -0.6518 -2.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4135 0.3055 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 0.0565 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -0.5992 -1.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6128 0.7688 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 0.5813 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 -0.2702 0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5550 0.6479 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 -0.7384 1.6823 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4220 -1.6736 2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 0.5054 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7613 0.3253 3.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2982 -0.4891 4.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 -2.1219 -2.1255 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0534 -2.1698 -2.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 -3.4776 -2.8564 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1119 -4.0556 -4.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 -4.8258 -4.8532 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6025 -3.9596 -5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 -3.5095 -6.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 -2.2390 -7.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8999 -2.1270 -8.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -1.6981 -8.3237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7627 -2.7403 -7.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -2.4163 -7.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 -0.2897 -7.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1728 0.6996 -8.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 0.1010 -7.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7557 1.2156 -6.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5299 -1.0799 -6.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7769 -0.6549 -5.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0907 -5.5355 -4.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4236 -6.4572 -3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8955 -4.5616 -3.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1344 -4.2456 -3.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1436 -3.2585 -2.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6003 -2.7063 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 2.9457 1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3624 3.8260 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0399 5.2863 1.2942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5544 5.6391 2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 5.5245 1.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2797 6.8711 1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 6.2709 2.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0475 7.3677 3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 5.2660 2.1267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8155 5.9661 1.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 4.5466 3.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7760 3.4432 3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 3.7746 3.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7242 3.0002 4.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 1.6238 4.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 1.4527 2.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1712 0.9650 3.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 2.7737 2.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8163 2.5136 0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 3.5259 2.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1732 4.7479 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 2.5604 5.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 3.0445 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 4.1527 6.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 3.2135 3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 6.4145 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 4.6344 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 2.9388 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 0.4792 4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -0.5598 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5804 -1.4387 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8385 -1.6530 4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 -4.0872 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 -4.9435 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 -3.6239 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 -3.7061 5.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -4.4778 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -2.8399 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -3.6911 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 -2.6719 3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -1.6938 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -2.9247 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 -3.4861 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -2.1720 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3785 -2.1844 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -0.6390 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -1.1399 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 0.3876 -3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -3.4511 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -3.2039 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 -3.6339 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 0.2157 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 1.3482 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 0.9300 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 -1.1602 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 1.4155 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 1.3073 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 1.5711 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 0.1233 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 0.1358 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 1.0535 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 1.5350 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 -2.6129 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 -1.9814 3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -1.1884 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 0.8261 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 1.3538 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 1.2980 4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 -0.0460 5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 -2.6010 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -4.0951 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -5.5884 -5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1657 -3.1132 -5.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2706 -4.5527 -6.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7676 -2.2258 -7.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 -1.6369 -9.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -2.8039 -6.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 -3.7313 -7.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -3.1324 -6.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.2211 -6.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 1.5669 -8.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5395 0.4635 -7.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 1.0069 -5.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 -1.4074 -5.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6274 0.2714 -5.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -6.1261 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9929 -7.1335 -3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 -5.0479 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6135 -3.6553 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4079 -2.5000 -3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0144 -1.9438 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 3.5812 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 3.6300 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5378 5.9451 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0649 6.4323 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 5.4548 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 7.4733 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 6.6863 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 7.2443 3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 4.5276 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 6.8749 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 5.2487 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 4.8231 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 1.2052 3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2318 1.0952 4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 0.6774 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 0.9334 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 3.3931 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8059 3.3918 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 2.9666 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 5.2571 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
55 56 1 0
57 58 1 0
59 60 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
53 54 1 0
14 15 1 6
14 16 1 0
48 49 1 0
18107 1 6
31 32 1 0
11 9 1 6
26 43 1 0
36 37 1 6
45 65 1 0
23 24 1 6
65 63 1 0
26 27 1 0
43 44 1 0
63 61 1 0
38 39 1 1
61 47 1 0
41 42 1 0
30 31 1 1
26 25 1 0
27 28 1 0
30 28 1 0
43 30 1 0
28 29 2 0
30 33 1 0
9 10 2 0
23 25 1 0
23 33 1 0
47 46 1 0
46 45 1 0
61 62 1 0
23 22 1 0
33 34 1 0
34 35 1 0
35 36 1 0
22 36 1 0
63 64 1 0
77 75 1 0
75 73 1 0
73 4 1 0
4 3 1 0
3 2 1 0
2 77 1 0
4 5 1 0
75 76 1 0
65 66 1 0
50 59 1 0
59 57 1 0
22 21 1 0
36 38 1 0
19 20 2 0
20 21 1 0
19 38 1 0
79 86 1 0
86 84 1 0
84 82 1 0
82 81 1 0
81 80 1 0
80 79 1 0
82 83 1 0
84 85 1 0
86 87 1 0
57 55 1 0
55 52 1 0
52 51 1 0
51 50 1 0
19 18 1 0
38 40 1 0
40 41 1 0
41 11 1 0
18 11 1 0
7 6 1 0
6 71 1 0
71 69 1 0
69 68 1 0
68 67 1 0
67 7 1 0
69 70 1 0
71 72 1 0
6 5 1 0
9 8 1 0
47 48 1 0
45 44 1 0
52 53 1 0
50 49 1 0
2 1 1 0
77 78 1 0
73 74 1 0
79 78 1 0
7 8 1 0
45137 1 1
61152 1 6
62153 1 0
63154 1 1
64155 1 0
65156 1 6
66157 1 0
48139 1 0
48140 1 0
47138 1 6
50141 1 6
55146 1 1
56147 1 0
57148 1 6
58149 1 0
59150 1 1
60151 1 0
53143 1 0
53144 1 0
52142 1 6
54145 1 0
31118 1 0
31119 1 0
32120 1 0
26117 1 6
43136 1 1
25115 1 0
25116 1 0
33121 1 1
34122 1 0
34123 1 0
35124 1 0
35125 1 0
22111 1 1
20108 1 0
21109 1 0
21110 1 0
40132 1 0
40133 1 0
41134 1 1
12 95 1 0
12 96 1 0
13 97 1 0
13 98 1 0
17105 1 0
17106 1 0
15 99 1 0
15100 1 0
15101 1 0
16102 1 0
16103 1 0
16104 1 0
37126 1 0
37127 1 0
37128 1 0
24112 1 0
24113 1 0
24114 1 0
39129 1 0
39130 1 0
39131 1 0
42135 1 0
83173 1 0
74165 1 0
77168 1 1
4 92 1 1
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 6
73164 1 6
75166 1 6
76167 1 0
79169 1 1
82172 1 6
84174 1 1
85175 1 0
86176 1 6
87177 1 0
81170 1 0
81171 1 0
7 94 1 6
69160 1 6
70161 1 0
71162 1 6
72163 1 0
6 93 1 1
68158 1 0
68159 1 0
M END
3D SDF for NP0035646 (deapio-platyconic acid B lactone)
Mrv1652306202121023D
177187 0 0 0 0 999 V2000
1.2549 3.4002 5.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 4.0037 4.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4363 5.0287 4.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 5.6167 2.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3473 4.6597 1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 4.4984 2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2173 3.0835 1.7037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5808 2.0889 2.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 0.8294 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0532 0.5754 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 -0.2212 2.9765 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1416 -0.4184 4.0866 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0560 -1.6120 3.8171 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2797 -2.9515 3.7721 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0963 -3.9586 2.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 -3.5251 5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -2.7759 3.1482 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8032 -1.5557 2.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5571 -1.5751 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -2.3360 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -2.4342 -0.8171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2171 -1.5732 -0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7738 -1.3744 -1.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0733 -0.6500 -2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -2.7559 -2.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6389 -2.6670 -3.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5648 -1.6809 -4.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -0.4806 -3.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 0.5449 -4.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -0.6518 -2.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4135 0.3055 -1.6520 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7995 0.0565 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -0.5992 -1.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6128 0.7688 -0.6002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6659 0.5813 0.5930 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5989 -0.2702 0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5550 0.6479 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 -0.7384 1.6823 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4220 -1.6736 2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 0.5054 2.5625 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7613 0.3253 3.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2982 -0.4891 4.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 -2.1219 -2.1255 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0534 -2.1698 -2.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 -3.4776 -2.8564 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1119 -4.0556 -4.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 -4.8258 -4.8532 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6025 -3.9596 -5.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5108 -3.5095 -6.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 -2.2390 -7.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8999 -2.1270 -8.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -1.6981 -8.3237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7627 -2.7403 -7.5086 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3769 -2.4163 -7.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 -0.2897 -7.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1728 0.6996 -8.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 0.1010 -7.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7557 1.2156 -6.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5299 -1.0799 -6.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7769 -0.6549 -5.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0907 -5.5355 -4.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4236 -6.4572 -3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8955 -4.5616 -3.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1344 -4.2456 -3.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1436 -3.2585 -2.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6003 -2.7063 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 2.9457 1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3624 3.8260 0.9887 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0399 5.2863 1.2942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5544 5.6391 2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 5.5245 1.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2797 6.8711 1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 6.2709 2.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0475 7.3677 3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 5.2660 2.1267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8155 5.9661 1.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 4.5466 3.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7760 3.4432 3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 3.7746 3.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7242 3.0002 4.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 1.6238 4.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9276 1.4527 2.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1712 0.9650 3.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 2.7737 2.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8163 2.5136 0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 3.5259 2.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1732 4.7479 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 2.5604 5.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 3.0445 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 4.1527 6.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 3.2135 3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 6.4145 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 4.6344 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 2.9388 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 0.4792 4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -0.5598 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5804 -1.4387 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8385 -1.6530 4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 -4.0872 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 -4.9435 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 -3.6239 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 -3.7061 5.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -4.4778 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -2.8399 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -3.6911 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 -2.6719 3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -1.6938 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -2.9247 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 -3.4861 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -2.1720 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3785 -2.1844 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -0.6390 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -1.1399 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 0.3876 -3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -3.4511 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -3.2039 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 -3.6339 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 0.2157 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 1.3482 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 0.9300 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 -1.1602 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 1.4155 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 1.3073 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 1.5711 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 0.1233 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 0.1358 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 1.0535 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 1.5350 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 -2.6129 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 -1.9814 3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -1.1884 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 0.8261 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 1.3538 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 1.2980 4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 -0.0460 5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 -2.6010 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -4.0951 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -5.5884 -5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1657 -3.1132 -5.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2706 -4.5527 -6.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7676 -2.2258 -7.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 -1.6369 -9.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -2.8039 -6.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 -3.7313 -7.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -3.1324 -6.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.2211 -6.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 1.5669 -8.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5395 0.4635 -7.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 1.0069 -5.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 -1.4074 -5.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6274 0.2714 -5.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -6.1261 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9929 -7.1335 -3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 -5.0479 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6135 -3.6553 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4079 -2.5000 -3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0144 -1.9438 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 3.5812 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 3.6300 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5378 5.9451 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0649 6.4323 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 5.4548 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 7.4733 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 6.6863 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 7.2443 3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 4.5276 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 6.8749 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 5.2487 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 4.8231 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 1.2052 3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2318 1.0952 4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 0.6774 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 0.9334 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 3.3931 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8059 3.3918 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 2.9666 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 5.2571 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
59 60 1 0 0 0 0
18 17 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 17 1 0 0 0 0
53 54 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
48 49 1 0 0 0 0
18107 1 6 0 0 0
31 32 1 0 0 0 0
11 9 1 6 0 0 0
26 43 1 0 0 0 0
36 37 1 6 0 0 0
45 65 1 0 0 0 0
23 24 1 6 0 0 0
65 63 1 0 0 0 0
26 27 1 0 0 0 0
43 44 1 0 0 0 0
63 61 1 0 0 0 0
38 39 1 1 0 0 0
61 47 1 0 0 0 0
41 42 1 0 0 0 0
30 31 1 1 0 0 0
26 25 1 0 0 0 0
27 28 1 0 0 0 0
30 28 1 0 0 0 0
43 30 1 0 0 0 0
28 29 2 0 0 0 0
30 33 1 0 0 0 0
9 10 2 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
61 62 1 0 0 0 0
23 22 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
22 36 1 0 0 0 0
63 64 1 0 0 0 0
77 75 1 0 0 0 0
75 73 1 0 0 0 0
73 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 77 1 0 0 0 0
4 5 1 0 0 0 0
75 76 1 0 0 0 0
65 66 1 0 0 0 0
50 59 1 0 0 0 0
59 57 1 0 0 0 0
22 21 1 0 0 0 0
36 38 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
19 38 1 0 0 0 0
79 86 1 0 0 0 0
86 84 1 0 0 0 0
84 82 1 0 0 0 0
82 81 1 0 0 0 0
81 80 1 0 0 0 0
80 79 1 0 0 0 0
82 83 1 0 0 0 0
84 85 1 0 0 0 0
86 87 1 0 0 0 0
57 55 1 0 0 0 0
55 52 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
19 18 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 11 1 0 0 0 0
18 11 1 0 0 0 0
7 6 1 0 0 0 0
6 71 1 0 0 0 0
71 69 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
67 7 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
6 5 1 0 0 0 0
9 8 1 0 0 0 0
47 48 1 0 0 0 0
45 44 1 0 0 0 0
52 53 1 0 0 0 0
50 49 1 0 0 0 0
2 1 1 0 0 0 0
77 78 1 0 0 0 0
73 74 1 0 0 0 0
79 78 1 0 0 0 0
7 8 1 0 0 0 0
45137 1 1 0 0 0
61152 1 6 0 0 0
62153 1 0 0 0 0
63154 1 1 0 0 0
64155 1 0 0 0 0
65156 1 6 0 0 0
66157 1 0 0 0 0
48139 1 0 0 0 0
48140 1 0 0 0 0
47138 1 6 0 0 0
50141 1 6 0 0 0
55146 1 1 0 0 0
56147 1 0 0 0 0
57148 1 6 0 0 0
58149 1 0 0 0 0
59150 1 1 0 0 0
60151 1 0 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
52142 1 6 0 0 0
54145 1 0 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
32120 1 0 0 0 0
26117 1 6 0 0 0
43136 1 1 0 0 0
25115 1 0 0 0 0
25116 1 0 0 0 0
33121 1 1 0 0 0
34122 1 0 0 0 0
34123 1 0 0 0 0
35124 1 0 0 0 0
35125 1 0 0 0 0
22111 1 1 0 0 0
20108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
40132 1 0 0 0 0
40133 1 0 0 0 0
41134 1 1 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
42135 1 0 0 0 0
83173 1 0 0 0 0
74165 1 0 0 0 0
77168 1 1 0 0 0
4 92 1 1 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 6 0 0 0
73164 1 6 0 0 0
75166 1 6 0 0 0
76167 1 0 0 0 0
79169 1 1 0 0 0
82172 1 6 0 0 0
84174 1 1 0 0 0
85175 1 0 0 0 0
86176 1 6 0 0 0
87177 1 0 0 0 0
81170 1 0 0 0 0
81171 1 0 0 0 0
7 94 1 6 0 0 0
69160 1 6 0 0 0
70161 1 0 0 0 0
71162 1 6 0 0 0
72163 1 0 0 0 0
6 93 1 1 0 0 0
68158 1 0 0 0 0
68159 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035646
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@@]4([H])OC(=O)[C@]3(C([H])([H])O[H])[C@]3([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]3(C([H])([H])[H])C4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H90O29/c1-21-43(84-47-39(71)32(64)24(61)17-77-47)38(70)42(74)48(80-21)85-44-33(65)25(62)18-78-50(44)87-51(75)57-12-11-53(2,3)13-23(57)22-7-8-29-54(4)14-26-45(58(20-60,52(76)83-26)30(54)9-10-55(29,5)56(22,6)15-31(57)63)86-49-41(73)37(69)35(67)28(82-49)19-79-46-40(72)36(68)34(66)27(16-59)81-46/h7,21,23-50,59-74H,8-20H2,1-6H3/t21-,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44+,45-,46+,47-,48-,49-,50-,54+,55+,56+,57+,58+/m0/s1
> <INCHI_KEY>
AEPOICLPQIZZPB-PHOUOENISA-N
> <FORMULA>
C58H90O29
> <MOLECULAR_WEIGHT>
1251.329
> <EXACT_MASS>
1250.556776878
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
125.6257812825606
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-15-ene-9-carboxylate
> <ALOGPS_LOGP>
0.10
> <JCHEM_LOGP>
-4.179319499
> <ALOGPS_LOGS>
-2.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.086395627783357
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676656739180812
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886
> <JCHEM_POLAR_SURFACE_AREA>
459.35000000000014
> <JCHEM_REFRACTIVITY>
285.1169
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-15-ene-9-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035646 (deapio-platyconic acid B lactone)
RDKit 3D
177187 0 0 0 0 0 0 0 0999 V2000
1.2549 3.4002 5.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 4.0037 4.0167 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4363 5.0287 4.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 5.6167 2.8675 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3473 4.6597 1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 4.4984 2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2173 3.0835 1.7037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5808 2.0889 2.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 0.8294 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0532 0.5754 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 -0.2212 2.9765 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1416 -0.4184 4.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -1.6120 3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2797 -2.9515 3.7721 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0963 -3.9586 2.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 -3.5251 5.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -2.7759 3.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 -1.5557 2.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5571 -1.5751 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 -2.3360 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -2.4342 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2171 -1.5732 -0.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7738 -1.3744 -1.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0733 -0.6500 -2.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -2.7559 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6389 -2.6670 -3.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5648 -1.6809 -4.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -0.4806 -3.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 0.5449 -4.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 -0.6518 -2.0656 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4135 0.3055 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7995 0.0565 -0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -0.5992 -1.1593 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6128 0.7688 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6659 0.5813 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5989 -0.2702 0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5550 0.6479 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 -0.7384 1.6823 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4220 -1.6736 2.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6553 0.5054 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7613 0.3253 3.6037 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2982 -0.4891 4.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 -2.1219 -2.1255 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0534 -2.1698 -2.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 -3.4776 -2.8564 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1119 -4.0556 -4.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0253 -4.8258 -4.8532 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6025 -3.9596 -5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5108 -3.5095 -6.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 -2.2390 -7.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8999 -2.1270 -8.5711 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 -1.6981 -8.3237 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7627 -2.7403 -7.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 -2.4163 -7.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5122 -0.2897 -7.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1728 0.6996 -8.6788 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8776 0.1010 -7.1119 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7557 1.2156 -6.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5299 -1.0799 -6.4057 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7769 -0.6549 -5.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0907 -5.5355 -4.0062 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4236 -6.4572 -3.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8955 -4.5616 -3.1373 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1344 -4.2456 -3.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1436 -3.2585 -2.8582 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6003 -2.7063 -1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6321 2.9457 1.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3624 3.8260 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0399 5.2863 1.2942 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5544 5.6391 2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 5.5245 1.2754 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2797 6.8711 1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 6.2709 2.2515 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0475 7.3677 3.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3793 5.2660 2.1267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8155 5.9661 1.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 4.5466 3.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7760 3.4432 3.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 3.7746 3.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7242 3.0002 4.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 1.6238 4.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 1.4527 2.9532 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1712 0.9650 3.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 2.7737 2.2259 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8163 2.5136 0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8731 3.5259 2.0130 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1732 4.7479 1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5539 2.5604 5.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2128 3.0445 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 4.1527 6.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 3.2135 3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 6.4145 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 4.6344 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 2.9388 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7648 0.4792 4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6787 -0.5598 5.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5804 -1.4387 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8385 -1.6530 4.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 -4.0872 3.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6159 -4.9435 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2006 -3.6239 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1059 -3.7061 5.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -4.4778 5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5760 -2.8399 5.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5870 -3.6911 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 -2.6719 3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -1.6938 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -2.9247 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 -3.4861 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9031 -2.1720 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3785 -2.1844 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -0.6390 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -1.1399 -3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3941 0.3876 -3.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -3.4511 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 -3.2039 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8701 -3.6339 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3039 0.2157 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0866 1.3482 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0309 0.9300 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3333 -1.1602 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1719 1.4155 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 1.3073 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3748 1.5711 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 0.1233 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 0.1358 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 1.0535 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 1.5350 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 -2.6129 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 -1.9814 3.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -1.1884 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 0.8261 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 1.3538 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9610 1.2980 4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5330 -0.0460 5.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7914 -2.6010 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3347 -4.0951 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3883 -5.5884 -5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1657 -3.1132 -5.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2706 -4.5527 -6.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7676 -2.2258 -7.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 -1.6369 -9.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -2.8039 -6.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8750 -3.7313 -7.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 -3.1324 -6.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.2211 -6.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2821 1.5669 -8.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5395 0.4635 -7.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 1.0069 -5.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 -1.4074 -5.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6274 0.2714 -5.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -6.1261 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9929 -7.1335 -3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1688 -5.0479 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6135 -3.6553 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4079 -2.5000 -3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0144 -1.9438 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 3.5812 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4253 3.6300 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5378 5.9451 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0649 6.4323 2.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 5.4548 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 7.4733 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 6.6863 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4044 7.2443 3.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5945 4.5276 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 6.8749 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 5.2487 4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 4.8231 3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9381 1.2052 3.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2318 1.0952 4.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 0.6774 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 0.9334 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 3.3931 2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8059 3.3918 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2222 2.9666 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 5.2571 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
55 56 1 0
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28 29 2 0
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50141 1 6
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82172 1 6
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7 94 1 6
69160 1 6
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71162 1 6
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6 93 1 1
68158 1 0
68159 1 0
M END
PDB for NP0035646 (deapio-platyconic acid B lactone)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 1.255 3.400 5.406 0.00 0.00 C+0 HETATM 2 C UNK 0 1.444 4.004 4.017 0.00 0.00 C+0 HETATM 3 O UNK 0 2.436 5.029 4.128 0.00 0.00 O+0 HETATM 4 C UNK 0 2.780 5.617 2.868 0.00 0.00 C+0 HETATM 5 O UNK 0 3.347 4.660 1.970 0.00 0.00 O+0 HETATM 6 C UNK 0 4.774 4.498 2.158 0.00 0.00 C+0 HETATM 7 C UNK 0 5.217 3.083 1.704 0.00 0.00 C+0 HETATM 8 O UNK 0 4.581 2.089 2.520 0.00 0.00 O+0 HETATM 9 C UNK 0 4.618 0.829 1.989 0.00 0.00 C+0 HETATM 10 O UNK 0 5.053 0.575 0.872 0.00 0.00 O+0 HETATM 11 C UNK 0 4.064 -0.221 2.977 0.00 0.00 C+0 HETATM 12 C UNK 0 5.142 -0.418 4.087 0.00 0.00 C+0 HETATM 13 C UNK 0 6.056 -1.612 3.817 0.00 0.00 C+0 HETATM 14 C UNK 0 5.280 -2.951 3.772 0.00 0.00 C+0 HETATM 15 C UNK 0 6.096 -3.959 2.939 0.00 0.00 C+0 HETATM 16 C UNK 0 5.128 -3.525 5.194 0.00 0.00 C+0 HETATM 17 C UNK 0 3.868 -2.776 3.148 0.00 0.00 C+0 HETATM 18 C UNK 0 3.803 -1.556 2.207 0.00 0.00 C+0 HETATM 19 C UNK 0 2.557 -1.575 1.321 0.00 0.00 C+0 HETATM 20 C UNK 0 2.566 -2.336 0.203 0.00 0.00 C+0 HETATM 21 C UNK 0 1.464 -2.434 -0.817 0.00 0.00 C+0 HETATM 22 C UNK 0 0.217 -1.573 -0.512 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.774 -1.374 -1.730 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.073 -0.650 -2.918 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.294 -2.756 -2.253 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.639 -2.667 -3.015 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.565 -1.681 -4.056 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.977 -0.481 -3.532 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.061 0.545 -4.191 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.296 -0.652 -2.066 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.414 0.306 -1.652 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.800 0.057 -0.303 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.021 -0.599 -1.159 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.613 0.769 -0.600 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.666 0.581 0.593 0.00 0.00 C+0 HETATM 36 C UNK 0 0.599 -0.270 0.299 0.00 0.00 C+0 HETATM 37 C UNK 0 1.555 0.648 -0.535 0.00 0.00 C+0 HETATM 38 C UNK 0 1.328 -0.738 1.682 0.00 0.00 C+0 HETATM 39 C UNK 0 0.422 -1.674 2.545 0.00 0.00 C+0 HETATM 40 C UNK 0 1.655 0.505 2.563 0.00 0.00 C+0 HETATM 41 C UNK 0 2.761 0.325 3.604 0.00 0.00 C+0 HETATM 42 O UNK 0 2.298 -0.489 4.680 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.750 -2.122 -2.126 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.053 -2.170 -2.714 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.622 -3.478 -2.856 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.112 -4.056 -4.050 0.00 0.00 O+0 HETATM 47 C UNK 0 -6.025 -4.826 -4.853 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.603 -3.960 -5.986 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.511 -3.510 -6.798 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.739 -2.239 -7.414 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.900 -2.127 -8.571 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.550 -1.698 -8.324 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.763 -2.740 -7.509 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.377 -2.416 -7.465 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.512 -0.290 -7.688 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.173 0.700 -8.679 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.878 0.101 -7.112 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.756 1.216 -6.208 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.530 -1.080 -6.406 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.777 -0.655 -5.825 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.091 -5.535 -4.006 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.424 -6.457 -3.122 0.00 0.00 O+0 HETATM 63 C UNK 0 -7.896 -4.562 -3.137 0.00 0.00 C+0 HETATM 64 O UNK 0 -9.134 -4.246 -3.792 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.144 -3.259 -2.858 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.600 -2.706 -1.609 0.00 0.00 O+0 HETATM 67 O UNK 0 6.632 2.946 1.842 0.00 0.00 O+0 HETATM 68 C UNK 0 7.362 3.826 0.989 0.00 0.00 C+0 HETATM 69 C UNK 0 7.040 5.286 1.294 0.00 0.00 C+0 HETATM 70 O UNK 0 7.554 5.639 2.585 0.00 0.00 O+0 HETATM 71 C UNK 0 5.527 5.524 1.275 0.00 0.00 C+0 HETATM 72 O UNK 0 5.280 6.871 1.717 0.00 0.00 O+0 HETATM 73 C UNK 0 1.529 6.271 2.252 0.00 0.00 C+0 HETATM 74 O UNK 0 1.048 7.368 3.060 0.00 0.00 O+0 HETATM 75 C UNK 0 0.379 5.266 2.127 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.816 5.966 1.716 0.00 0.00 O+0 HETATM 77 C UNK 0 0.116 4.547 3.461 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.776 3.443 3.246 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.165 3.775 3.367 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.724 3.000 4.434 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.908 1.624 4.086 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.928 1.453 2.953 0.00 0.00 C+0 HETATM 83 O UNK 0 -5.171 0.965 3.474 0.00 0.00 O+0 HETATM 84 C UNK 0 -4.183 2.774 2.226 0.00 0.00 C+0 HETATM 85 O UNK 0 -4.816 2.514 0.954 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.873 3.526 2.013 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.173 4.748 1.315 0.00 0.00 O+0 HETATM 88 H UNK 0 0.554 2.560 5.390 0.00 0.00 H+0 HETATM 89 H UNK 0 2.213 3.045 5.801 0.00 0.00 H+0 HETATM 90 H UNK 0 0.886 4.153 6.111 0.00 0.00 H+0 HETATM 91 H UNK 0 1.824 3.213 3.364 0.00 0.00 H+0 HETATM 92 H UNK 0 3.488 6.415 3.105 0.00 0.00 H+0 HETATM 93 H UNK 0 5.018 4.634 3.220 0.00 0.00 H+0 HETATM 94 H UNK 0 4.914 2.939 0.657 0.00 0.00 H+0 HETATM 95 H UNK 0 5.765 0.479 4.187 0.00 0.00 H+0 HETATM 96 H UNK 0 4.679 -0.560 5.070 0.00 0.00 H+0 HETATM 97 H UNK 0 6.580 -1.439 2.868 0.00 0.00 H+0 HETATM 98 H UNK 0 6.838 -1.653 4.585 0.00 0.00 H+0 HETATM 99 H UNK 0 7.104 -4.087 3.351 0.00 0.00 H+0 HETATM 100 H UNK 0 5.616 -4.944 2.922 0.00 0.00 H+0 HETATM 101 H UNK 0 6.201 -3.624 1.901 0.00 0.00 H+0 HETATM 102 H UNK 0 6.106 -3.706 5.655 0.00 0.00 H+0 HETATM 103 H UNK 0 4.587 -4.478 5.178 0.00 0.00 H+0 HETATM 104 H UNK 0 4.576 -2.840 5.846 0.00 0.00 H+0 HETATM 105 H UNK 0 3.587 -3.691 2.610 0.00 0.00 H+0 HETATM 106 H UNK 0 3.118 -2.672 3.939 0.00 0.00 H+0 HETATM 107 H UNK 0 4.646 -1.694 1.512 0.00 0.00 H+0 HETATM 108 H UNK 0 3.453 -2.925 -0.031 0.00 0.00 H+0 HETATM 109 H UNK 0 1.164 -3.486 -0.897 0.00 0.00 H+0 HETATM 110 H UNK 0 1.903 -2.172 -1.784 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.379 -2.184 0.177 0.00 0.00 H+0 HETATM 112 H UNK 0 1.014 -0.639 -2.831 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.254 -1.140 -3.880 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.394 0.388 -3.034 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.429 -3.451 -1.415 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.538 -3.204 -2.910 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.870 -3.634 -3.464 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.304 0.216 -2.284 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.087 1.348 -1.743 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.031 0.930 0.087 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.333 -1.160 -0.262 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.172 1.416 -1.362 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.485 1.307 -0.225 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.375 1.571 0.964 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.252 0.123 1.395 0.00 0.00 H+0 HETATM 126 H UNK 0 2.460 0.136 -0.870 0.00 0.00 H+0 HETATM 127 H UNK 0 1.067 1.054 -1.422 0.00 0.00 H+0 HETATM 128 H UNK 0 1.877 1.535 0.015 0.00 0.00 H+0 HETATM 129 H UNK 0 0.169 -2.613 2.045 0.00 0.00 H+0 HETATM 130 H UNK 0 0.914 -1.981 3.471 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.513 -1.188 2.839 0.00 0.00 H+0 HETATM 132 H UNK 0 0.739 0.826 3.077 0.00 0.00 H+0 HETATM 133 H UNK 0 1.950 1.354 1.945 0.00 0.00 H+0 HETATM 134 H UNK 0 2.961 1.298 4.065 0.00 0.00 H+0 HETATM 135 H UNK 0 1.533 -0.046 5.086 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.791 -2.601 -1.141 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.335 -4.095 -1.997 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.388 -5.588 -5.319 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.166 -3.113 -5.596 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.271 -4.553 -6.620 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.768 -2.226 -7.795 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.071 -1.637 -9.309 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.122 -2.804 -6.479 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.875 -3.731 -7.962 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.938 -3.132 -6.974 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.725 -0.221 -6.930 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.282 1.567 -8.245 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.540 0.464 -7.909 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.053 1.007 -5.551 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.915 -1.407 -5.562 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.627 0.271 -5.544 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.758 -6.126 -4.645 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.993 -7.133 -3.675 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.169 -5.048 -2.192 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.614 -3.655 -3.178 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.408 -2.500 -3.603 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.014 -1.944 -1.428 0.00 0.00 H+0 HETATM 158 H UNK 0 7.137 3.581 -0.056 0.00 0.00 H+0 HETATM 159 H UNK 0 8.425 3.630 1.163 0.00 0.00 H+0 HETATM 160 H UNK 0 7.538 5.945 0.575 0.00 0.00 H+0 HETATM 161 H UNK 0 7.065 6.432 2.878 0.00 0.00 H+0 HETATM 162 H UNK 0 5.144 5.455 0.249 0.00 0.00 H+0 HETATM 163 H UNK 0 5.626 7.473 1.032 0.00 0.00 H+0 HETATM 164 H UNK 0 1.756 6.686 1.264 0.00 0.00 H+0 HETATM 165 H UNK 0 1.404 7.244 3.962 0.00 0.00 H+0 HETATM 166 H UNK 0 0.595 4.528 1.345 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.711 6.875 2.079 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.313 5.249 4.188 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.295 4.823 3.657 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.938 1.205 3.793 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.232 1.095 4.988 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.575 0.677 2.264 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.788 0.933 2.718 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.896 3.393 2.785 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.806 3.392 0.513 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.222 2.967 1.337 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.330 5.257 1.278 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 3 77 1 91 CONECT 3 4 2 CONECT 4 73 3 5 92 CONECT 5 4 6 CONECT 6 7 71 5 93 CONECT 7 6 67 8 94 CONECT 8 9 7 CONECT 9 11 10 8 CONECT 10 9 CONECT 11 12 9 41 18 CONECT 12 11 13 95 96 CONECT 13 12 14 97 98 CONECT 14 13 17 15 16 CONECT 15 14 99 100 101 CONECT 16 14 102 103 104 CONECT 17 18 14 105 106 CONECT 18 17 107 19 11 CONECT 19 20 38 18 CONECT 20 19 21 108 CONECT 21 22 20 109 110 CONECT 22 23 36 21 111 CONECT 23 24 25 33 22 CONECT 24 23 112 113 114 CONECT 25 26 23 115 116 CONECT 26 43 27 25 117 CONECT 27 26 28 CONECT 28 27 30 29 CONECT 29 28 CONECT 30 31 28 43 33 CONECT 31 32 30 118 119 CONECT 32 31 120 CONECT 33 30 23 34 121 CONECT 34 33 35 122 123 CONECT 35 34 36 124 125 CONECT 36 37 35 22 38 CONECT 37 36 126 127 128 CONECT 38 39 36 19 40 CONECT 39 38 129 130 131 CONECT 40 38 41 132 133 CONECT 41 42 40 11 134 CONECT 42 41 135 CONECT 43 26 44 30 136 CONECT 44 43 45 CONECT 45 65 46 44 137 CONECT 46 47 45 CONECT 47 61 46 48 138 CONECT 48 49 47 139 140 CONECT 49 48 50 CONECT 50 59 51 49 141 CONECT 51 52 50 CONECT 52 55 51 53 142 CONECT 53 54 52 143 144 CONECT 54 53 145 CONECT 55 56 57 52 146 CONECT 56 55 147 CONECT 57 58 59 55 148 CONECT 58 57 149 CONECT 59 60 50 57 150 CONECT 60 59 151 CONECT 61 63 47 62 152 CONECT 62 61 153 CONECT 63 65 61 64 154 CONECT 64 63 155 CONECT 65 45 63 66 156 CONECT 66 65 157 CONECT 67 68 7 CONECT 68 69 67 158 159 CONECT 69 71 68 70 160 CONECT 70 69 161 CONECT 71 6 69 72 162 CONECT 72 71 163 CONECT 73 75 4 74 164 CONECT 74 73 165 CONECT 75 77 73 76 166 CONECT 76 75 167 CONECT 77 75 2 78 168 CONECT 78 77 79 CONECT 79 86 80 78 169 CONECT 80 81 79 CONECT 81 82 80 170 171 CONECT 82 84 81 83 172 CONECT 83 82 173 CONECT 84 86 82 85 174 CONECT 85 84 175 CONECT 86 79 84 87 176 CONECT 87 86 177 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 4 CONECT 93 6 CONECT 94 7 CONECT 95 12 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 15 CONECT 100 15 CONECT 101 15 CONECT 102 16 CONECT 103 16 CONECT 104 16 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 31 CONECT 119 31 CONECT 120 32 CONECT 121 33 CONECT 122 34 CONECT 123 34 CONECT 124 35 CONECT 125 35 CONECT 126 37 CONECT 127 37 CONECT 128 37 CONECT 129 39 CONECT 130 39 CONECT 131 39 CONECT 132 40 CONECT 133 40 CONECT 134 41 CONECT 135 42 CONECT 136 43 CONECT 137 45 CONECT 138 47 CONECT 139 48 CONECT 140 48 CONECT 141 50 CONECT 142 52 CONECT 143 53 CONECT 144 53 CONECT 145 54 CONECT 146 55 CONECT 147 56 CONECT 148 57 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 64 CONECT 156 65 CONECT 157 66 CONECT 158 68 CONECT 159 68 CONECT 160 69 CONECT 161 70 CONECT 162 71 CONECT 163 72 CONECT 164 73 CONECT 165 74 CONECT 166 75 CONECT 167 76 CONECT 168 77 CONECT 169 79 CONECT 170 81 CONECT 171 81 CONECT 172 82 CONECT 173 83 CONECT 174 84 CONECT 175 85 CONECT 176 86 CONECT 177 87 MASTER 0 0 0 0 0 0 0 0 177 0 374 0 END SMILES for NP0035646 (deapio-platyconic acid B lactone)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@@]4([H])OC(=O)[C@]3(C([H])([H])O[H])[C@]3([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]3(C([H])([H])[H])C4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0035646 (deapio-platyconic acid B lactone)InChI=1S/C58H90O29/c1-21-43(84-47-39(71)32(64)24(61)17-77-47)38(70)42(74)48(80-21)85-44-33(65)25(62)18-78-50(44)87-51(75)57-12-11-53(2,3)13-23(57)22-7-8-29-54(4)14-26-45(58(20-60,52(76)83-26)30(54)9-10-55(29,5)56(22,6)15-31(57)63)86-49-41(73)37(69)35(67)28(82-49)19-79-46-40(72)36(68)34(66)27(16-59)81-46/h7,21,23-50,59-74H,8-20H2,1-6H3/t21-,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44+,45-,46+,47-,48-,49-,50-,54+,55+,56+,57+,58+/m0/s1 3D Structure for NP0035646 (deapio-platyconic acid B lactone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H90O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1251.3290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1250.55678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-15-ene-9-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-22-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-15-ene-9-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@@]4([H])OC(=O)[C@]3(C([H])([H])O[H])[C@]3([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]56C([H])([H])[H])[C@@]3(C([H])([H])[H])C4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H90O29/c1-21-43(84-47-39(71)32(64)24(61)17-77-47)38(70)42(74)48(80-21)85-44-33(65)25(62)18-78-50(44)87-51(75)57-12-11-53(2,3)13-23(57)22-7-8-29-54(4)14-26-45(58(20-60,52(76)83-26)30(54)9-10-55(29,5)56(22,6)15-31(57)63)86-49-41(73)37(69)35(67)28(82-49)19-79-46-40(72)36(68)34(66)27(16-59)81-46/h7,21,23-50,59-74H,8-20H2,1-6H3/t21-,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44+,45-,46+,47-,48-,49-,50-,54+,55+,56+,57+,58+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AEPOICLPQIZZPB-PHOUOENISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35518409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 50900941 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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