Showing NP-Card for 3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone (NP0340118)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-12 01:36:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 01:36:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0340118 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)Mrv2104 05272304092D 62 69 0 0 0 0 999 V2000 2498.8062 2500.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.9495 2500.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.3799 2502.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2496.6657 2503.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.9495 2501.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2498.0921 2499.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2497.3786 2501.7794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.6639 2501.3670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2496.6639 2500.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2497.3786 2500.1293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2498.0932 2500.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2498.0932 2501.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.5424 2503.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2503.1517 2500.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.4251 2502.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.6966 2500.9909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2504.1277 2505.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2505.1756 2504.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.8802 2502.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2506.0781 2504.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2504.6660 2503.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2504.3631 2503.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.9591 2499.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2499.7320 2499.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.7725 2499.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.9703 2502.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.2471 2501.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.5340 2501.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2499.5340 2500.5546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2500.2471 2500.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2500.9802 2501.3878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2500.9802 2500.5642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2501.6934 2500.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2502.4066 2500.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.1614 2502.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.1614 2501.8317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2503.8748 2501.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.5880 2501.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2504.6043 2504.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.8911 2503.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2503.8911 2503.0843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2504.6043 2502.6725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2505.3175 2503.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2505.3175 2503.9079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2502.4248 2503.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.7116 2502.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2501.7116 2501.8158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2502.4248 2501.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2497.3786 2499.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2494.5220 2499.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2493.8070 2498.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2494.5211 2500.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2497.3786 2497.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2495.9501 2496.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2494.5218 2497.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2496.6645 2499.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2496.6642 2498.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2495.9497 2497.6547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2495.2351 2498.0674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2495.2352 2498.8924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2495.9497 2499.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2496.6643 2498.8925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 3 1 1 0 0 0 8 5 1 6 0 0 0 9 2 1 1 0 0 0 11 6 1 6 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 11 12 1 0 0 0 0 13 22 2 0 0 0 0 22 21 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 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 30 24 1 0 0 0 0 30 25 1 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 31 26 1 1 0 0 0 32 23 1 6 0 0 0 47 31 1 0 0 0 0 34 48 1 0 0 0 0 48 15 1 1 0 0 0 47 16 1 6 0 0 0 45 35 2 0 0 0 0 48 36 1 0 0 0 0 36 14 1 6 0 0 0 44 21 1 1 0 0 0 44 20 1 0 0 0 0 39 17 1 0 0 0 0 39 18 1 0 0 0 0 41 35 1 0 0 0 0 38 42 1 0 0 0 0 42 22 1 1 0 0 0 41 19 1 6 0 0 0 29 1 1 1 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 57 53 1 6 0 0 0 58 54 1 1 0 0 0 57 58 1 0 0 0 0 59 55 1 6 0 0 0 58 59 1 0 0 0 0 60 50 1 1 0 0 0 59 60 1 0 0 0 0 62 56 1 6 0 0 0 49 62 1 0 0 0 0 57 62 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 10 49 1 6 0 0 0 M END 3D MOL for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)3D SDF for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)
Mrv2104 05272304092D
62 69 0 0 0 0 999 V2000
2498.8062 2500.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2495.9495 2500.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2497.3799 2502.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2496.6657 2503.0163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2495.9495 2501.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2498.0921 2499.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2497.3786 2501.7794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2496.6639 2501.3670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2496.6639 2500.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2497.3786 2500.1293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2498.0932 2500.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2498.0932 2501.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2503.5424 2503.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2503.1517 2500.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502.4251 2502.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.6966 2500.9909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2504.1277 2505.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2505.1756 2504.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503.8802 2502.2619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2506.0781 2504.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2504.6660 2503.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2504.3631 2503.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.9591 2499.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2499.7320 2499.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.7725 2499.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.9703 2502.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.2471 2501.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.5340 2501.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.5340 2500.5546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2500.2471 2500.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.9802 2501.3878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2500.9802 2500.5642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2501.6934 2500.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2502.4066 2500.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503.1614 2502.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503.1614 2501.8317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2503.8748 2501.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2504.5880 2501.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2504.6043 2504.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503.8911 2503.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503.8911 2503.0843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2504.6043 2502.6725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2505.3175 2503.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2505.3175 2503.9079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2502.4248 2503.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.7116 2502.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.7116 2501.8158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2502.4248 2501.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2497.3786 2499.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2494.5220 2499.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2493.8070 2498.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2494.5211 2500.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2497.3786 2497.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2495.9501 2496.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2494.5218 2497.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2496.6645 2499.7164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2496.6642 2498.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2495.9497 2497.6547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2495.2351 2498.0674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2495.2352 2498.8924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2495.9497 2499.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2496.6643 2498.8925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
7 3 1 1 0 0 0
8 5 1 6 0 0 0
9 2 1 1 0 0 0
11 6 1 6 0 0 0
1 11 1 0 0 0 0
7 12 1 0 0 0 0
11 12 1 0 0 0 0
13 22 2 0 0 0 0
22 21 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 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
30 24 1 0 0 0 0
30 25 1 0 0 0 0
27 31 1 0 0 0 0
30 32 1 0 0 0 0
31 26 1 1 0 0 0
32 23 1 6 0 0 0
47 31 1 0 0 0 0
34 48 1 0 0 0 0
48 15 1 1 0 0 0
47 16 1 6 0 0 0
45 35 2 0 0 0 0
48 36 1 0 0 0 0
36 14 1 6 0 0 0
44 21 1 1 0 0 0
44 20 1 0 0 0 0
39 17 1 0 0 0 0
39 18 1 0 0 0 0
41 35 1 0 0 0 0
38 42 1 0 0 0 0
42 22 1 1 0 0 0
41 19 1 6 0 0 0
29 1 1 1 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
57 53 1 6 0 0 0
58 54 1 1 0 0 0
57 58 1 0 0 0 0
59 55 1 6 0 0 0
58 59 1 0 0 0 0
60 50 1 1 0 0 0
59 60 1 0 0 0 0
62 56 1 6 0 0 0
49 62 1 0 0 0 0
57 62 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
10 49 1 6 0 0 0
M END
> <DATABASE_ID>
NP0340118
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1/C42H64O14/c1-37(2)16-20-19-8-9-23-39(5)12-11-24(38(3,4)22(39)10-13-41(23,7)40(19,6)14-15-42(20)17-25(37)54-36(42)51)53-35-32(28(46)26(44)21(18-43)52-35)56-34-30(48)27(45)29(47)31(55-34)33(49)50/h8,20-32,34-35,43-48H,9-18H2,1-7H3,(H,49,50)/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,34+,35+,39+,40-,41-,42-/s2
> <INCHI_KEY>
LIBFICRLZUXATQ-JDNRBNQENA-N
> <FORMULA>
C42H64O14
> <MOLECULAR_WEIGHT>
792.96
> <EXACT_MASS>
792.429606741
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
86.26876771094447
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(1R,4S,5R,8R,10S,13R,14R,18R,21S)-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-10-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_LOGP>
2.8070967376666656
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.102697536400292
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.134432444849915
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837693956715
> <JCHEM_POLAR_SURFACE_AREA>
221.89999999999995
> <JCHEM_REFRACTIVITY>
196.34180000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(1R,4S,5R,8R,10S,13R,14R,18R,21S)-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-10-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)PDB for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 O UNK 0 4664.4384666.908 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 4659.1064666.908 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 4661.7764671.526 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 4660.4434672.297 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 4659.1064669.986 0.000 0.00 0.00 O+0 HETATM 6 H UNK 0 4663.1054666.140 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 4661.7734669.988 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4660.4394669.218 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4660.4394667.678 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4661.7734666.908 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4663.1074667.678 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 4663.1074669.218 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 4673.2794673.039 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 4672.5504668.516 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4671.1944670.804 0.000 0.00 0.00 C+0 HETATM 16 H UNK 0 4669.8344668.516 0.000 0.00 0.00 H+0 HETATM 17 C UNK 0 4674.3724676.015 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4676.3284675.966 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 4673.9104670.889 0.000 0.00 0.00 H+0 HETATM 20 H UNK 0 4678.0134674.781 0.000 0.00 0.00 H+0 HETATM 21 O UNK 0 4675.3764673.784 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 4674.8114672.879 0.000 0.00 0.00 C+0 HETATM 23 H UNK 0 4668.4574666.349 0.000 0.00 0.00 H+0 HETATM 24 C UNK 0 4666.1664665.709 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4668.1094665.727 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 4668.4784670.804 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4667.1284670.008 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4665.7974669.239 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4665.7974667.702 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4667.1284666.933 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4668.4964669.257 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4668.4964667.720 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4669.8284666.951 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 4671.1594667.720 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4672.5684671.623 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4672.5684670.086 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 4673.9004669.318 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4675.2314670.086 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4675.2614674.730 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4673.9304673.961 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4673.9304672.424 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4675.2614671.655 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4676.5934672.424 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4676.5934673.961 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4671.1934672.362 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4669.8624671.594 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4669.8624670.056 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 4671.1934669.288 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 4661.7734665.368 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 4656.4414665.368 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 4655.1064664.599 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 4656.4394666.908 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 4661.7734662.289 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 4659.1074660.750 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 4656.4414662.289 0.000 0.00 0.00 O+0 HETATM 56 H UNK 0 4660.4404666.137 0.000 0.00 0.00 H+0 HETATM 57 C UNK 0 4660.4404663.059 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4659.1064662.289 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4657.7724663.059 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 4657.7724664.599 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 4659.1064665.369 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 4660.4404664.599 0.000 0.00 0.00 C+0 CONECT 1 11 29 CONECT 2 9 CONECT 3 4 7 CONECT 4 3 CONECT 5 8 CONECT 6 11 CONECT 7 8 3 12 CONECT 8 7 9 5 CONECT 9 8 10 2 CONECT 10 9 11 49 CONECT 11 10 6 1 12 CONECT 12 7 11 CONECT 13 22 CONECT 14 36 CONECT 15 48 CONECT 16 47 CONECT 17 39 CONECT 18 39 CONECT 19 41 CONECT 20 44 CONECT 21 22 44 CONECT 22 13 21 42 CONECT 23 32 CONECT 24 30 CONECT 25 30 CONECT 26 31 CONECT 27 28 31 CONECT 28 27 29 CONECT 29 28 30 1 CONECT 30 29 24 25 32 CONECT 31 32 27 26 47 CONECT 32 31 33 30 23 CONECT 33 32 34 CONECT 34 33 48 CONECT 35 36 45 41 CONECT 36 35 37 48 14 CONECT 37 36 38 CONECT 38 37 42 CONECT 39 40 44 17 18 CONECT 40 39 41 CONECT 41 40 42 35 19 CONECT 42 41 43 38 22 CONECT 43 42 44 CONECT 44 39 43 21 20 CONECT 45 46 35 CONECT 46 45 47 CONECT 47 46 48 31 16 CONECT 48 47 34 15 36 CONECT 49 62 10 CONECT 50 51 52 60 CONECT 51 50 CONECT 52 50 CONECT 53 57 CONECT 54 58 CONECT 55 59 CONECT 56 62 CONECT 57 53 58 62 CONECT 58 54 57 59 CONECT 59 55 58 60 CONECT 60 50 59 61 CONECT 61 60 62 CONECT 62 56 49 57 61 MASTER 0 0 0 0 0 0 0 0 62 0 138 0 END 3D PDB for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)SMILES for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)[H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2 INCHI for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)InChI=1/C42H64O14/c1-37(2)16-20-19-8-9-23-39(5)12-11-24(38(3,4)22(39)10-13-41(23,7)40(19,6)14-15-42(20)17-25(37)54-36(42)51)53-35-32(28(46)26(44)21(18-43)52-35)56-34-30(48)27(45)29(47)31(55-34)33(49)50/h8,20-32,34-35,43-48H,9-18H2,1-7H3,(H,49,50)/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,34+,35+,39+,40-,41-,42-/s2 Structure for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone)
3D Structure for NP0340118 (3beta-O-beta-D-Glucopyranosiduronic acid (1_2)-beta-D-glucopyranosyloxy]-machaerinic acid _-lactone) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H64O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 792.9600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 792.42961 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(1R,4S,5R,8R,10S,13R,14R,18R,21S)-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-10-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-2-{[(1R,4S,5R,8R,10S,13R,14R,18R,21S)-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracos-16-en-10-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@@]3(CC[C@]4(C)C(=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]3([H])CC1(C)C)C(=O)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C42H64O14/c1-37(2)16-20-19-8-9-23-39(5)12-11-24(38(3,4)22(39)10-13-41(23,7)40(19,6)14-15-42(20)17-25(37)54-36(42)51)53-35-32(28(46)26(44)21(18-43)52-35)56-34-30(48)27(45)29(47)31(55-34)33(49)50/h8,20-32,34-35,43-48H,9-18H2,1-7H3,(H,49,50)/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29+,30-,31+,32-,34+,35+,39+,40-,41-,42-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LIBFICRLZUXATQ-JDNRBNQENA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
