Showing NP-Card for Congmunoside XIV (NP0085073)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:40:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:40:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085073 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Congmunoside XIV | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Congmunoside XIV is found in Aralia elata . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085073 (Congmunoside XIV)
Mrv1652304292207402D
83 91 0 0 1 0 999 V2000
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 6 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 1 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
15 21 2 0 0 0 0
14 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
24 25 1 6 0 0 0
26 25 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 6 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
26 35 1 0 0 0 0
35 36 1 1 0 0 0
24 37 1 0 0 0 0
12 37 1 0 0 0 0
37 38 1 1 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
39 46 1 0 0 0 0
46 47 1 1 0 0 0
10 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
5 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
2 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
57 65 1 0 0 0 0
65 66 1 1 0 0 0
66 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
69 70 1 6 0 0 0
69 71 1 0 0 0 0
71 72 1 1 0 0 0
71 73 1 0 0 0 0
73 74 1 6 0 0 0
73 75 1 0 0 0 0
75 76 1 1 0 0 0
76 77 1 0 0 0 0
75 78 1 0 0 0 0
68 78 1 0 0 0 0
66 79 2 0 0 0 0
65 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
56 82 1 0 0 0 0
2 82 1 0 0 0 0
82 83 1 6 0 0 0
M END
3D MOL for NP0085073 (Congmunoside XIV)
RDKit 3D
172180 0 0 0 0 0 0 0 0999 V2000
-4.8400 -7.1776 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6620 -5.8830 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8974 -5.4564 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 -4.1724 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2358 -3.1887 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 -2.7275 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2883 -3.2402 0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8972 -1.7149 1.7149 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6735 -1.1938 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1778 -0.4750 0.7128 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6476 -1.3930 -0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 -1.4535 -0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6827 -2.4459 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 -2.0457 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4982 -2.3026 -0.4987 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6153 -3.7742 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -1.5761 -1.5713 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4823 -1.8191 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -0.9402 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -1.4106 -1.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2587 -2.6794 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8328 -1.5991 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6973 -2.1049 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -0.9361 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0511 -0.1565 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9471 0.9758 0.4028 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2926 2.3147 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3018 3.2741 1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2253 3.1961 2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9091 4.7097 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6997 3.0660 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6442 2.3553 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 0.9256 -0.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3183 0.3364 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0759 0.0557 1.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5838 0.0737 -0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5417 -0.4869 0.8468 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6580 0.3215 0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6601 -0.1214 1.6846 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0095 -0.1496 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3598 1.1360 0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4040 -1.4432 2.3376 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6156 -1.2928 3.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8660 -2.4955 1.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9127 -3.1596 0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0065 -1.8490 0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9352 -2.6613 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1201 0.2237 -1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1062 -0.8707 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7145 -0.4059 -1.3493 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3811 0.8876 -2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7217 -1.7084 -1.6321 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1954 -0.6243 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1778 -3.0140 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2358 0.4602 0.2147 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7200 1.6779 -0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 1.9752 -1.5354 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6167 2.1800 -2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8532 3.0885 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 4.1936 -0.8125 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9857 5.3513 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8307 4.4408 -1.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5422 5.5654 -1.3713 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6931 3.2027 -1.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1634 3.1301 -3.1914 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2759 0.6851 1.2944 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2028 1.6346 1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3113 2.6026 2.0433 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5198 2.3132 2.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6491 2.6514 2.0424 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3497 1.3463 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6534 0.6330 2.7792 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4743 3.4413 0.7906 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1475 2.7180 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5261 4.5821 1.0882 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3150 5.3794 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2562 4.0167 1.6414 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9556 4.7557 2.8220 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9864 -0.6405 1.5965 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8013 -0.5687 2.7082 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 -7.6595 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 -7.8663 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1861 -7.0365 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 -5.8593 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4390 -5.1097 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1072 -6.2145 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7927 -5.4218 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5548 -3.8192 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8023 -4.2816 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 -2.2182 2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3730 0.1736 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 -0.5189 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8787 -3.4696 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 -2.1638 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 -0.9315 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -2.5780 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 -4.2212 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0869 -4.3288 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6148 -4.1613 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -0.4710 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -1.3752 -3.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7217 -2.8493 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3218 0.0695 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 -1.0839 -3.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6050 -2.4138 -3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 -3.4850 -2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0651 -3.1045 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5303 -0.5472 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -2.9250 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -2.4483 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8680 -0.7961 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2966 0.8266 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 2.2288 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9684 2.8146 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 2.3957 3.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 4.1767 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1603 2.9214 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8164 5.3547 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 5.0921 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 4.6905 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2982 2.4268 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2460 4.0181 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 2.8673 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7251 2.2637 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1009 -0.6173 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7752 0.6259 2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0456 -0.8814 0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7673 -0.4321 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5613 1.0927 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3853 -1.8521 2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6986 -0.3360 3.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2546 -3.1958 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4450 -3.5918 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5957 -1.6299 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4923 -2.9819 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1652 0.9198 -2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1064 -0.3307 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4442 -1.6864 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 -1.1215 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 1.3749 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 1.5177 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 0.6090 -3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 -0.5175 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6389 0.3067 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0891 -0.9620 -3.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 -3.3686 -2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0217 -2.8241 -2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 -3.7446 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7157 -0.0452 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 1.1401 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 2.6088 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 3.5516 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 3.9134 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4329 5.2912 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4290 4.7006 -2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7405 6.2011 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5508 3.3621 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0958 3.4556 -3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 0.8616 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 2.4352 2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4107 3.1708 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2867 1.6228 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6867 0.7136 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0623 -0.2298 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4689 3.9382 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8194 2.7933 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0215 5.2346 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5266 6.3152 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4020 4.2503 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6861 4.6597 3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6039 -0.9076 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3648 -0.8900 3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
26 27 1 0
27 28 1 0
28 29 1 1
28 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
33 48 1 0
48 49 1 0
49 50 1 0
50 51 1 6
50 25 1 0
25 24 2 0
24 23 1 0
23 22 1 0
22 15 1 0
15 16 1 6
15 14 1 0
14 13 1 0
13 12 1 0
12 11 1 0
11 10 1 0
10 9 1 0
9 8 1 0
8 79 1 0
79 80 1 0
79 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
66 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
8 6 1 0
6 7 2 0
6 5 1 0
5 4 1 0
4 3 1 0
3 2 1 0
2 1 1 0
12 52 1 0
52 53 1 6
52 54 1 0
52 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 6
33 34 1 1
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
33 26 1 0
20 50 1 0
46 37 1 0
25 26 1 0
20 22 1 0
17 15 1 0
55 10 1 0
64 57 1 0
77 68 1 0
26112 1 1
27113 1 0
27114 1 0
29115 1 0
29116 1 0
29117 1 0
30118 1 0
30119 1 0
30120 1 0
31121 1 0
31122 1 0
32123 1 0
32124 1 0
48136 1 0
48137 1 0
49138 1 0
49139 1 0
51140 1 0
51141 1 0
51142 1 0
24111 1 0
23109 1 0
23110 1 0
22108 1 1
16 97 1 0
16 98 1 0
16 99 1 0
14 95 1 0
14 96 1 0
13 93 1 0
13 94 1 0
12 92 1 1
10 91 1 1
8 90 1 1
79171 1 6
80172 1 0
66159 1 1
68160 1 1
70161 1 1
71162 1 0
71163 1 0
72164 1 0
73165 1 6
74166 1 0
75167 1 1
76168 1 0
77169 1 6
78170 1 0
55149 1 6
57150 1 6
59151 1 0
59152 1 0
60153 1 1
61154 1 0
62155 1 6
63156 1 0
64157 1 1
65158 1 0
4 88 1 0
4 89 1 0
3 86 1 0
3 87 1 0
2 84 1 0
2 85 1 0
1 81 1 0
1 82 1 0
1 83 1 0
53143 1 0
53144 1 0
53145 1 0
54146 1 0
54147 1 0
54148 1 0
17100 1 1
18101 1 0
18102 1 0
19103 1 0
19104 1 0
21105 1 0
21106 1 0
21107 1 0
37125 1 1
39126 1 1
40127 1 0
40128 1 0
41129 1 0
42130 1 1
43131 1 0
44132 1 1
45133 1 0
46134 1 6
47135 1 0
M END
3D SDF for NP0085073 (Congmunoside XIV)
Mrv1652304292207402D
83 91 0 0 1 0 999 V2000
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7895 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 6 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 1 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
15 21 2 0 0 0 0
14 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
24 25 1 6 0 0 0
26 25 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 6 0 0 0
29 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
26 35 1 0 0 0 0
35 36 1 1 0 0 0
24 37 1 0 0 0 0
12 37 1 0 0 0 0
37 38 1 1 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
39 46 1 0 0 0 0
46 47 1 1 0 0 0
10 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
5 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
2 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
60 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
57 65 1 0 0 0 0
65 66 1 1 0 0 0
66 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
69 70 1 6 0 0 0
69 71 1 0 0 0 0
71 72 1 1 0 0 0
71 73 1 0 0 0 0
73 74 1 6 0 0 0
73 75 1 0 0 0 0
75 76 1 1 0 0 0
76 77 1 0 0 0 0
75 78 1 0 0 0 0
68 78 1 0 0 0 0
66 79 2 0 0 0 0
65 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
56 82 1 0 0 0 0
2 82 1 0 0 0 0
82 83 1 6 0 0 0
M END
> <DATABASE_ID>
NP0085073
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(=O)OCCCC)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3/t27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,47-,48-,49-,50+,54-,55+,56+,57-/m0/s1
> <INCHI_KEY>
ITUZCAGKIFGPEA-HRHXFEMOSA-N
> <FORMULA>
C57H92O23
> <MOLECULAR_WEIGHT>
1145.34
> <EXACT_MASS>
1144.602939222
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
119.05107642758881
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
butyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
1.4346609536666661
> <ALOGPS_LOGS>
-3.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.171564933077514
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.739245119779174
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515465424
> <JCHEM_POLAR_SURFACE_AREA>
359.97
> <JCHEM_REFRACTIVITY>
275.84320000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085073 (Congmunoside XIV)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 10.574 0.770 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.076 3.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.791 2.630 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 15.964 -0.564 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.274 -1.897 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 19.044 -3.231 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 20.584 -3.231 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 21.354 -4.565 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 22.894 -4.565 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 23.664 -5.898 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 13.654 -4.565 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 14.424 -5.898 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 15.964 -5.898 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 16.734 -7.232 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.274 -7.232 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 19.044 -8.566 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 15.964 -8.566 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 16.734 -9.899 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 14.424 -8.566 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 13.654 -9.899 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 13.654 -7.232 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 12.114 -7.232 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 13.654 -1.897 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 12.114 -1.897 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 11.344 -3.231 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 12.114 -4.565 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 11.344 -5.898 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.804 -5.898 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 9.034 -7.232 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 9.034 -4.565 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 7.494 -4.565 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 9.804 -3.231 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 9.034 -1.897 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 53 H UNK 0 5.954 0.770 0.000 0.00 0.00 H+0 HETATM 54 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 58 H UNK 0 3.644 -0.564 0.000 0.00 0.00 H+0 HETATM 59 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.831 -2.080 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.883 -1.090 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.516 4.771 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.286 3.437 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.826 6.105 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.206 8.772 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 1.334 8.772 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -0.206 6.105 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 5.023 3.635 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 52 82 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 50 CONECT 6 5 CONECT 7 5 8 9 10 CONECT 8 7 CONECT 9 7 CONECT 10 7 11 48 CONECT 11 10 12 CONECT 12 11 13 37 CONECT 13 12 14 CONECT 14 13 15 22 CONECT 15 14 16 21 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 CONECT 21 15 CONECT 22 14 23 24 CONECT 23 22 CONECT 24 22 25 37 CONECT 25 24 26 CONECT 26 25 27 35 CONECT 27 26 28 CONECT 28 27 29 31 CONECT 29 28 30 CONECT 30 29 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 26 36 CONECT 36 35 CONECT 37 24 12 38 CONECT 38 37 39 CONECT 39 38 40 46 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 39 47 CONECT 47 46 CONECT 48 10 49 CONECT 49 48 50 CONECT 50 49 5 51 52 CONECT 51 50 CONECT 52 50 2 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 CONECT 56 55 57 82 CONECT 57 56 58 59 65 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 62 63 CONECT 61 60 CONECT 62 60 CONECT 63 60 64 CONECT 64 63 65 CONECT 65 64 57 66 80 CONECT 66 65 67 79 CONECT 67 66 68 CONECT 68 67 69 78 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 73 CONECT 72 71 CONECT 73 71 74 75 CONECT 74 73 CONECT 75 73 76 78 CONECT 76 75 77 CONECT 77 76 CONECT 78 75 68 CONECT 79 66 CONECT 80 65 81 CONECT 81 80 82 CONECT 82 81 56 2 83 CONECT 83 82 MASTER 0 0 0 0 0 0 0 0 83 0 182 0 END SMILES for NP0085073 (Congmunoside XIV)[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(=O)OCCCC)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0085073 (Congmunoside XIV)InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3/t27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,47-,48-,49-,50+,54-,55+,56+,57-/m0/s1 3D Structure for NP0085073 (Congmunoside XIV) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H92O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1145.3400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1144.60294 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | butyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | butyl (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(=O)OCCCC)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3/t27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,47-,48-,49-,50+,54-,55+,56+,57-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ITUZCAGKIFGPEA-HRHXFEMOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
