Showing NP-Card for (-)-Sapimukoside F (NP0071796)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 17:08:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 17:08:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0071796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Sapimukoside F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sapimukoside F belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Sapimukoside F is found in Sapindus mukorossi and Sapindus mukorossi GAERTN . Based on a literature review very few articles have been published on Sapimukoside F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0071796 ((-)-Sapimukoside F)
Mrv1652304282219082D
74 82 0 0 1 0 999 V2000
4.2475 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.3777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9960 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.8922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9035 1.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4354 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5596 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 1.3279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4672 2.1038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9990 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 2.0770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5867 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 2.7283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6883 2.7015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9686 3.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 3.9838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6344 3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 4.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0716 5.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 4.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0984 6.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 2.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 2.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8717 1.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5914 2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 3.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9354 3.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2157 2.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6838 1.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9641 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7763 0.7969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0566 0.0209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8687 -0.1243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4005 0.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1202 1.2824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3081 1.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2126 0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1490 -0.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9611 -1.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2414 -1.8213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0535 -1.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5853 -1.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3050 -0.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4929 -0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3975 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3338 -2.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7096 -2.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5247 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0278 2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5596 2.8342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2793 3.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8111 4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6232 4.0956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9035 3.3197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3717 2.6890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0546 2.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7157 3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1551 4.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4672 3.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8429 4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3748 4.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
7 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
11 17 1 0 0 0 0
15 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
18 22 1 1 0 0 0
21 23 1 1 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
19 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
12 30 1 1 0 0 0
11 31 1 6 0 0 0
5 32 1 6 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
2 35 1 6 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 6 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
43 48 1 0 0 0 0
47 49 1 1 0 0 0
46 50 1 6 0 0 0
45 51 1 1 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 57 1 0 0 0 0
55 58 1 1 0 0 0
54 59 1 6 0 0 0
53 60 1 1 0 0 0
44 61 1 1 0 0 0
40 62 1 6 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
67 70 1 6 0 0 0
66 71 1 6 0 0 0
39 72 1 1 0 0 0
38 73 1 6 0 0 0
73 74 1 0 0 0 0
M END
3D MOL for NP0071796 ((-)-Sapimukoside F)
RDKit 3D
162170 0 0 0 0 0 0 0 0999 V2000
9.7903 2.0251 -2.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6787 2.3684 -1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0577 1.9318 -0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1993 0.5584 -0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6423 0.3655 -0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0483 0.5901 0.5448 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2611 2.0020 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7393 2.3898 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9543 3.8329 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0944 1.4118 3.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0428 -0.1271 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8226 -0.1718 0.4997 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5858 0.2059 1.1619 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3805 -0.3955 2.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8865 -0.5447 2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3377 0.1847 1.5691 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4844 1.6662 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -0.1320 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9793 -0.0900 2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 -0.3800 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 -1.1086 0.4823 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0238 -1.3600 0.1645 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9914 -0.5750 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 -2.8292 0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 -1.1948 -1.2220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6464 -0.4138 -1.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6288 -1.0581 -2.0373 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7744 -0.6299 -3.3912 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 -1.7100 -4.0562 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3540 -1.5368 -5.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0784 -0.3845 -5.8466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7677 -1.9366 -3.5892 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3203 -3.0417 -4.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -2.2072 -2.0841 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9066 -2.5808 -1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9211 -3.8927 -1.0750 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7045 -4.7222 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0565 -4.6768 -1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2896 -5.1582 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6699 -5.1896 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6145 -4.1521 0.7868 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3019 -2.9643 0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1836 -4.0249 0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5034 -5.1195 0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0360 -0.9962 -1.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1788 -0.9764 -0.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 0.1767 0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9452 0.8228 1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 0.6827 2.4714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2714 1.0986 3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5648 1.5555 2.7746 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9401 1.1785 4.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5832 1.1737 1.7594 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9916 2.1726 0.9253 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3395 2.4949 1.0360 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8836 2.4246 -0.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4098 3.5178 -0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2076 4.7653 -0.6480 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3099 4.8783 -1.4732 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5953 4.6615 0.8267 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7044 5.9166 1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4169 3.9500 1.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5949 4.0580 2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1180 -0.0652 1.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0845 -0.2422 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4940 -0.5174 -2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 -0.9375 -1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 -0.3339 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7474 1.0965 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6685 -0.4678 -0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4925 0.4117 -1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9272 0.4496 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2878 -0.2736 0.4821 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2586 -1.7690 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6030 1.0789 -3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7831 1.9712 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8644 2.8475 -3.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7683 1.9307 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5773 3.4894 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8391 0.0739 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0735 0.1117 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0261 2.7662 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1525 4.2070 3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9644 4.4398 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9324 3.9560 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2419 0.4138 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3188 1.4010 3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0365 1.6714 3.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8654 0.3041 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3917 -1.1629 1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7098 -1.2629 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4849 1.2912 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8394 -1.3653 2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7803 0.2844 3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5991 -1.5909 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6132 -0.0227 3.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7534 2.2971 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 2.0454 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1963 1.8576 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2961 0.1883 3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2101 -1.0285 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 0.6176 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9670 -2.0785 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 -1.2042 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3540 0.3036 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6080 -0.3740 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -3.0807 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1667 -3.4360 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 -3.0378 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 -2.1792 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3449 -2.1295 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7363 -2.6008 -3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -1.4067 -5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 -2.4392 -6.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 0.2547 -6.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3879 -1.0681 -3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 -3.8601 -4.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9612 -3.0594 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8664 -4.2668 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5946 -5.3348 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4791 -3.6650 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8875 -6.1724 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1860 -4.9958 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6301 -4.5902 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2693 -3.0296 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7590 -3.1388 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9795 -5.5258 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5463 -0.0896 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0524 0.8603 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 -0.3489 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 1.0048 3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 2.1798 3.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3493 0.5357 4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2269 2.5876 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9455 1.9279 4.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5021 0.8560 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8740 1.8975 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3633 3.6965 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4712 3.2495 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5695 5.6666 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3425 4.1324 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5239 4.0589 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6048 6.3064 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5017 4.5174 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1457 4.8403 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1955 -0.9427 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9919 -0.2619 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3556 0.5790 -2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2757 -0.8799 -3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8982 -2.0418 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 -0.5334 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4043 1.6225 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 1.2669 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 1.5612 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -1.5130 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0181 1.4356 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 -0.0120 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2242 1.5344 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5177 0.0120 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1841 -2.1683 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4274 -2.2474 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2615 -2.1166 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 1
16 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 1
22 24 1 0
22 25 1 0
25 66 1 0
66 67 1 0
67 68 1 0
68 69 1 6
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 6
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
34 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
53 64 1 0
64 65 1 0
6 7 1 0
7 8 2 3
8 9 1 0
8 10 1 0
12 4 1 0
73 13 1 0
45 27 1 0
64 47 1 0
73 16 1 0
43 36 1 0
62 55 1 0
70 18 1 0
68 21 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
2 79 1 0
4 80 1 6
6 81 1 6
11 89 1 0
11 90 1 0
12 91 1 6
13 92 1 1
14 93 1 0
14 94 1 0
15 95 1 0
15 96 1 0
17 97 1 0
17 98 1 0
17 99 1 0
19100 1 0
20101 1 0
20102 1 0
21103 1 1
23104 1 0
23105 1 0
23106 1 0
24107 1 0
24108 1 0
24109 1 0
25110 1 6
66148 1 0
66149 1 0
67150 1 0
67151 1 0
69152 1 0
69153 1 0
69154 1 0
70155 1 1
71156 1 0
71157 1 0
72158 1 0
72159 1 0
74160 1 0
74161 1 0
74162 1 0
27111 1 6
29112 1 6
30113 1 0
30114 1 0
31115 1 0
32116 1 1
33117 1 0
34118 1 6
36119 1 1
38120 1 0
38121 1 0
39122 1 6
40123 1 0
41124 1 1
42125 1 0
43126 1 1
44127 1 0
45128 1 6
47129 1 6
49130 1 1
50131 1 0
50132 1 0
50133 1 0
51134 1 1
52135 1 0
53136 1 1
55137 1 1
57138 1 0
57139 1 0
58140 1 1
59141 1 0
60142 1 6
61143 1 0
62144 1 6
63145 1 0
64146 1 1
65147 1 0
7 82 1 0
9 83 1 0
9 84 1 0
9 85 1 0
10 86 1 0
10 87 1 0
10 88 1 0
M END
3D SDF for NP0071796 ((-)-Sapimukoside F)
Mrv1652304282219082D
74 82 0 0 1 0 999 V2000
4.2475 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.3777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9960 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.8922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9035 1.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4354 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.8134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5596 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 1.3279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4672 2.1038 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9990 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 2.0770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5867 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 2.7283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6883 2.7015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9686 3.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 3.9838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6344 3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 4.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0716 5.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 4.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0984 6.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 2.0187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 2.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 2.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 0.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8717 1.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5914 2.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1232 3.2699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9354 3.1246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2157 2.3487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6838 1.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9641 0.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7763 0.7969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0566 0.0209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8687 -0.1243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4005 0.5064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1202 1.2824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3081 1.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2126 0.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1490 -0.9002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9611 -1.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2414 -1.8213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0535 -1.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5853 -1.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3050 -0.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4929 -0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3975 -1.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3338 -2.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7096 -2.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5247 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0278 2.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5596 2.8342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2793 3.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8111 4.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6232 4.0956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9035 3.3197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3717 2.6890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0546 2.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7157 3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1551 4.7263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4672 3.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8429 4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3748 4.6765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
7 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
11 17 1 0 0 0 0
15 18 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
18 22 1 1 0 0 0
21 23 1 1 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
19 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
12 30 1 1 0 0 0
11 31 1 6 0 0 0
5 32 1 6 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
2 35 1 6 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 6 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
43 48 1 0 0 0 0
47 49 1 1 0 0 0
46 50 1 6 0 0 0
45 51 1 1 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
52 57 1 0 0 0 0
55 58 1 1 0 0 0
54 59 1 6 0 0 0
53 60 1 1 0 0 0
44 61 1 1 0 0 0
40 62 1 6 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
67 70 1 6 0 0 0
66 71 1 6 0 0 0
39 72 1 1 0 0 0
38 73 1 6 0 0 0
73 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0071796
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C54H88O20/c1-10-65-46-27(20-26(69-46)19-24(2)3)28-13-17-54(9)30-11-12-34-51(5,6)35(15-16-52(34,7)29(30)14-18-53(28,54)8)71-50-45(44(39(61)33(21-55)70-50)73-48-41(63)38(60)32(57)23-67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,25-29,31-50,55-64H,10,12-18,20-23H2,1-9H3/t25-,26-,27-,28-,29-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1
> <INCHI_KEY>
LXIZCUWZTRHPNW-FNDXEUTKSA-N
> <FORMULA>
C54H88O20
> <MOLECULAR_WEIGHT>
1057.278
> <EXACT_MASS>
1056.586895234
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
113.96931011844283
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4R,5S,6S)-2-{[(2R,3R,4S,5R,6R)-2-{[(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
2.47
> <JCHEM_LOGP>
2.0680950160000005
> <ALOGPS_LOGS>
-3.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.205221317330654
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771179930765825
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662132245
> <JCHEM_POLAR_SURFACE_AREA>
294.59999999999997
> <JCHEM_REFRACTIVITY>
261.4378000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.77e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2S,3R,4R,5S,6S)-2-{[(2R,3R,4S,5R,6R)-2-{[(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0071796 ((-)-Sapimukoside F)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 7.929 4.020 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.452 2.572 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.459 1.394 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.943 1.666 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.420 3.114 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.413 4.291 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.904 3.385 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.911 2.208 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.434 0.759 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.950 0.488 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.395 2.479 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.872 3.927 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.865 5.104 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.381 4.833 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.667 3.877 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.095 2.398 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.179 1.534 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.612 5.093 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.151 5.043 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.675 6.491 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.459 7.436 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.184 6.572 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.509 8.976 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.867 9.702 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.175 8.889 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.917 11.241 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.016 3.768 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.552 3.879 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.416 2.605 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.200 5.313 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.764 0.984 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.897 4.562 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.241 -0.130 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.601 0.361 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 9.968 2.301 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 10.961 3.478 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 10.437 4.926 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 11.430 6.104 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 12.946 5.833 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 13.469 4.384 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 12.477 3.207 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 13.000 1.759 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 14.516 1.487 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.039 0.039 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 16.555 -0.232 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 17.548 0.945 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 17.024 2.394 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 15.508 2.665 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 18.017 3.571 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 19.064 0.674 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 17.078 -1.680 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 18.594 -1.951 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 19.117 -3.400 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 20.633 -3.671 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.626 -2.494 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 21.103 -1.045 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 19.587 -0.774 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 23.142 -2.765 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 21.156 -5.119 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 18.125 -4.577 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 14.046 -1.138 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 14.985 4.113 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 15.978 5.291 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 15.455 6.739 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 16.447 7.916 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.963 7.645 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 18.487 6.197 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.494 5.019 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 18.769 4.155 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 20.003 5.926 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 18.956 8.822 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 13.939 7.010 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 10.907 7.552 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 11.900 8.729 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 35 CONECT 3 2 4 33 34 CONECT 4 3 5 10 CONECT 5 4 6 7 32 CONECT 6 5 1 CONECT 7 5 8 14 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 9 4 CONECT 11 8 12 17 31 CONECT 12 11 13 15 30 CONECT 13 12 14 CONECT 14 13 7 CONECT 15 12 16 18 CONECT 16 15 17 CONECT 17 16 11 CONECT 18 15 19 22 CONECT 19 18 20 27 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 18 CONECT 23 21 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 19 28 CONECT 28 27 29 CONECT 29 28 CONECT 30 12 CONECT 31 11 CONECT 32 5 CONECT 33 3 CONECT 34 3 CONECT 35 2 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 73 CONECT 39 38 40 72 CONECT 40 39 41 62 CONECT 41 40 36 42 CONECT 42 41 43 CONECT 43 42 44 48 CONECT 44 43 45 61 CONECT 45 44 46 51 CONECT 46 45 47 50 CONECT 47 46 48 49 CONECT 48 47 43 CONECT 49 47 CONECT 50 46 CONECT 51 45 52 CONECT 52 51 53 57 CONECT 53 52 54 60 CONECT 54 53 55 59 CONECT 55 54 56 58 CONECT 56 55 57 CONECT 57 56 52 CONECT 58 55 CONECT 59 54 CONECT 60 53 CONECT 61 44 CONECT 62 40 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 71 CONECT 67 66 68 70 CONECT 68 67 63 69 CONECT 69 68 CONECT 70 67 CONECT 71 66 CONECT 72 39 CONECT 73 38 74 CONECT 74 73 MASTER 0 0 0 0 0 0 0 0 74 0 164 0 END SMILES for NP0071796 ((-)-Sapimukoside F)CCO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C=C(C)C INCHI for NP0071796 ((-)-Sapimukoside F)InChI=1S/C54H88O20/c1-10-65-46-27(20-26(69-46)19-24(2)3)28-13-17-54(9)30-11-12-34-51(5,6)35(15-16-52(34,7)29(30)14-18-53(28,54)8)71-50-45(44(39(61)33(21-55)70-50)73-48-41(63)38(60)32(57)23-67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,25-29,31-50,55-64H,10,12-18,20-23H2,1-9H3/t25-,26-,27-,28-,29-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1 3D Structure for NP0071796 ((-)-Sapimukoside F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H88O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1057.2780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1056.58690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5R)-2-{[(2S,3R,4R,5S,6S)-2-{[(2R,3R,4S,5R,6R)-2-{[(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5R)-2-{[(2S,3R,4R,5S,6S)-2-{[(2R,3R,4S,5R,6R)-2-{[(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5R)-2-ethoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)C=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H88O20/c1-10-65-46-27(20-26(69-46)19-24(2)3)28-13-17-54(9)30-11-12-34-51(5,6)35(15-16-52(34,7)29(30)14-18-53(28,54)8)71-50-45(44(39(61)33(21-55)70-50)73-48-41(63)38(60)32(57)23-67-48)74-49-42(64)43(36(58)25(4)68-49)72-47-40(62)37(59)31(56)22-66-47/h11,19,25-29,31-50,55-64H,10,12-18,20-23H2,1-9H3/t25-,26-,27-,28-,29-,31+,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,52+,53-,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LXIZCUWZTRHPNW-FNDXEUTKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00031289 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101412374 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
