Showing NP-Card for 24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+ (NP0029014)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:44:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:56:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+ is found in Harpullia austro-caledonica. 24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+ was first documented in 2002 (Voutquenne, L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)
Mrv1652306192122443D
169177 0 0 0 0 999 V2000
0.7679 1.8852 -5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 1.4217 -6.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)
RDKit 3D
169177 0 0 0 0 0 0 0 0999 V2000
0.7679 1.8852 -5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 1.4217 -6.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5097 0.2906 -5.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -0.2904 -6.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0860 -0.8346 -7.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 -2.1871 -7.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0455 -2.4594 -8.8825 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1269 -2.4843 -9.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 -3.7776 -8.9813 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7598 -3.9245 -10.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 -3.7736 -7.9318 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4529 -2.4334 -6.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9460 6.1172 6.4926 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5577 3.7229 2.1611 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3769 1.1495 -5.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9245 2.5391 -6.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3549 3.6482 -7.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 2.2139 -4.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3914 -1.3404 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3270 3.5812 5.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 2.4249 7.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 3.6734 8.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 5.1870 7.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 5.2404 7.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 6.9514 6.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 5.2988 4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 6.7156 4.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 4.2818 5.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 4.7951 4.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0899 3.9969 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 1.9329 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1124 4.5774 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9347 0.3034 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5795 -1.4491 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 0.2031 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9007 -0.3697 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1349 -0.8197 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4020 -3.1361 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -2.6392 -4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4336 0.3119 -7.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9130 1.9227 -5.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 1.7544 -8.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 3.7952 -7.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 2.9256 -5.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 4.1346 -6.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
68 20 1 0
18 19 1 6
25 26 1 0
23 66 1 0
28 27 2 0
27 26 1 0
66 67 1 6
28 66 1 0
31 32 1 1
71 72 1 0
18 17 1 0
71 70 1 0
72 73 1 0
72 18 1 0
68 69 1 6
68 25 1 0
23 24 1 6
28 29 1 0
31 33 1 0
66 65 1 0
65 63 1 0
38 39 1 1
63 38 1 0
29 38 1 0
20 21 1 0
21 22 1 0
17 16 1 0
22 23 1 0
25 23 1 0
18 20 1 0
68 70 1 0
29 30 1 0
38 36 1 0
36 34 1 0
4 74 1 0
34 35 1 0
36 37 1 0
4 5 1 0
63 64 1 0
2 1 1 0
39 40 1 0
15 6 1 0
6 7 1 0
7 9 1 0
9 11 1 0
11 14 1 0
14 15 1 0
9 10 1 0
7 8 1 0
6 5 1 0
41 50 1 0
50 48 1 0
48 46 1 0
46 43 1 0
43 42 1 0
42 41 1 0
46 47 1 0
48 49 1 0
50 51 1 0
44 45 1 0
78 79 1 0
12 13 1 0
76 77 1 0
74 76 1 0
76 78 1 0
78 2 1 0
2 3 1 0
3 4 1 0
34 31 1 0
52 61 1 0
61 59 1 0
59 57 1 0
57 54 1 0
54 53 1 0
53 52 1 0
57 58 1 0
59 60 1 0
61 62 1 0
31 30 1 0
55 56 1 0
74 75 1 0
11 12 1 0
15 16 1 0
43 44 1 0
41 40 1 0
54 55 1 0
52 51 1 0
75165 1 0
74164 1 6
2 83 1 6
1 80 1 0
1 81 1 0
1 82 1 0
4 84 1 1
78168 1 1
79169 1 0
76166 1 6
77167 1 0
15 94 1 1
9 88 1 1
10 89 1 0
7 86 1 6
8 87 1 0
6 85 1 1
12 91 1 0
12 92 1 0
11 90 1 6
13 93 1 0
71160 1 0
71161 1 0
72162 1 1
70158 1 0
70159 1 0
20100 1 1
21101 1 0
21102 1 0
22103 1 0
22104 1 0
25108 1 1
27111 1 0
26109 1 0
26110 1 0
65150 1 0
65151 1 0
63148 1 1
29112 1 1
36123 1 1
34121 1 6
30113 1 0
30114 1 0
19 97 1 0
19 98 1 0
19 99 1 0
67152 1 0
67153 1 0
67154 1 0
32115 1 0
32116 1 0
32117 1 0
17 95 1 0
17 96 1 0
73163 1 0
69155 1 0
69156 1 0
69157 1 0
24105 1 0
24106 1 0
24107 1 0
33118 1 0
33119 1 0
33120 1 0
39125 1 0
39126 1 0
35122 1 0
37124 1 0
64149 1 0
41127 1 6
46132 1 1
47133 1 0
48134 1 6
49135 1 0
50136 1 1
44129 1 0
44130 1 0
43128 1 6
45131 1 0
52137 1 1
57142 1 6
58143 1 0
59144 1 1
60145 1 0
61146 1 6
62147 1 0
55139 1 0
55140 1 0
54138 1 1
56141 1 0
M END
3D SDF for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)
Mrv1652306192122443D
169177 0 0 0 0 999 V2000
0.7679 1.8852 -5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 1.4217 -6.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5097 0.2906 -5.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -0.2904 -6.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0860 -0.8346 -7.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 -2.1871 -7.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0455 -2.4594 -8.8825 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1269 -2.4843 -9.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2870 -3.7776 -8.9813 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7598 -3.9245 -10.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 -3.7736 -7.9318 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6595 -5.0603 -7.9993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4261 -5.1321 -9.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 -3.6626 -6.6364 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 -2.4334 -6.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0632 -2.5563 -5.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1228 -2.3362 -4.0604 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6220 -2.9697 -2.7343 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7136 -4.5035 -2.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 -2.6910 -1.5100 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7723 -3.2224 -1.6699 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5945 -3.1366 -0.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6936 -1.7100 0.2621 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5392 -0.8390 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 -1.1803 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5243 -1.9389 1.5537 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.9701 -3.1849 4.7566 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4771 -3.1269 6.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3787 -4.3532 6.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3070 -3.2002 7.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3078 -1.8376 6.3556 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8261 -1.6805 7.6879 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5437 -0.5463 5.9901 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5022 0.5258 6.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -0.5556 4.6209 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1129 1.8056 4.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 2.7883 4.9424 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4570 2.7153 6.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5657 3.6981 6.3997 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2536 3.4713 7.7527 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4100 4.2873 7.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0490 5.1010 6.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9460 6.1172 6.4926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7237 5.2761 4.9581 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3503 6.5702 4.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7460 4.1632 4.7003 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1580 4.2713 3.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 4.5806 3.1238 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1745 3.4722 2.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5577 3.7229 2.1611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1827 2.4314 1.6146 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4619 1.5391 2.6948 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6366 4.8575 1.1319 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9872 5.1614 0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 6.1125 1.7246 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9863 7.1472 0.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5791 5.8308 2.2152 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0770 7.0042 2.8911 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6928 -0.0970 3.4442 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9903 -0.6931 3.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -0.3005 2.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4888 -1.7111 1.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6459 -2.7414 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 -1.2237 -0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1507 -0.1393 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1699 -0.8408 -0.6497 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1080 -1.0582 -1.8419 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0555 -2.5029 -2.3267 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0222 -2.6752 -3.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 0.7477 -6.6413 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3769 1.1495 -5.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 1.9870 -7.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0929 2.9969 -7.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 2.5391 -6.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3549 3.6482 -7.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 2.2139 -4.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 1.0574 -5.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 2.7051 -5.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 1.1074 -7.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 -1.0757 -5.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -2.8433 -7.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -1.6350 -9.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -1.6760 -9.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 -4.6128 -8.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 -3.7114 -10.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -2.9275 -8.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 -5.1071 -7.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 -5.9478 -7.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -4.8925 -9.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -1.5953 -6.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 -2.7600 -4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 -1.2589 -3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4903 -4.7495 -3.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7743 -4.9073 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 -5.0450 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 -3.3248 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 -2.7109 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -4.2800 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 -3.5201 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 -3.8375 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6089 -1.0558 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 0.2298 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3237 -1.0165 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 -0.1294 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -2.9115 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5663 3.6734 8.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 5.1870 7.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5020 6.9514 6.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7251 1.7544 -8.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
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70159 1 0 0 0 0
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21101 1 0 0 0 0
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22103 1 0 0 0 0
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27111 1 0 0 0 0
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56141 1 0 0 0 0
M END
> <DATABASE_ID>
NP0029014
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H90O25/c1-21-31(60)35(64)39(68)45(74-21)78-41-37(66)33(62)25(17-56)76-47(41)72-19-51(5)27-10-13-52(6)28(50(27,4)12-11-29(51)58)9-8-22-23-14-49(2,3)43(70)44(71)54(23,30(59)15-53(22,52)7)20-73-48-42(38(67)34(63)26(18-57)77-48)79-46-40(69)36(65)32(61)24(16-55)75-46/h8,21,23-48,55-71H,9-20H2,1-7H3/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+,50-,51+,52+,53+,54-/m0/s1
> <INCHI_KEY>
XBSICIKQYHBLQZ-PAPAUCAXSA-N
> <FORMULA>
C54H90O25
> <MOLECULAR_WEIGHT>
1139.289
> <EXACT_MASS>
1138.577118398
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
118.96405034319686
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-9-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4a-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol
> <ALOGPS_LOGP>
-0.75
> <JCHEM_LOGP>
-4.575452376000001
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.290308813798722
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841887134173408
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486741359163677
> <JCHEM_POLAR_SURFACE_AREA>
417.75000000000006
> <JCHEM_REFRACTIVITY>
267.8047
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.21e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-9-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4a-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)
RDKit 3D
169177 0 0 0 0 0 0 0 0999 V2000
0.7679 1.8852 -5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 1.4217 -6.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5843 -0.2904 -6.3230 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0860 -0.8346 -7.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5738 -2.1871 -7.4664 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0455 -2.4594 -8.8825 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1269 -2.4843 -9.8315 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.2536 3.4713 7.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 4.2873 7.9060 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9460 6.1172 6.4926 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6928 -0.0970 3.4442 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9903 -0.6931 3.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 -0.3005 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4888 -1.7111 1.7177 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6459 -2.7414 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 -1.2237 -0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1507 -0.1393 -1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1699 -0.8408 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1080 -1.0582 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 -2.5029 -2.3267 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0222 -2.6752 -3.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 0.7477 -6.6413 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3769 1.1495 -5.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 1.9870 -7.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0929 2.9969 -7.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9245 2.5391 -6.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3549 3.6482 -7.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1553 2.2139 -4.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 1.0574 -5.0935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1985 2.7051 -5.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 1.1074 -7.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 -1.0757 -5.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -2.8433 -7.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 -1.6350 -9.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -1.6760 -9.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 -4.6128 -8.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 -3.7114 -10.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5049 -2.9275 -8.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 -5.1071 -7.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0203 -5.9478 -7.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -4.8925 -9.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -1.5953 -6.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1478 -2.7600 -4.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4903 -4.7495 -3.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.768 1.885 -5.294 0.00 0.00 C+0 HETATM 2 C UNK 0 1.902 1.422 -6.203 0.00 0.00 C+0 HETATM 3 O UNK 0 2.510 0.291 -5.574 0.00 0.00 O+0 HETATM 4 C UNK 0 3.584 -0.290 -6.323 0.00 0.00 C+0 HETATM 5 O UNK 0 3.086 -0.835 -7.544 0.00 0.00 O+0 HETATM 6 C UNK 0 2.574 -2.187 -7.466 0.00 0.00 C+0 HETATM 7 C UNK 0 2.046 -2.459 -8.883 0.00 0.00 C+0 HETATM 8 O UNK 0 3.127 -2.484 -9.832 0.00 0.00 O+0 HETATM 9 C UNK 0 1.287 -3.778 -8.981 0.00 0.00 C+0 HETATM 10 O UNK 0 0.760 -3.925 -10.305 0.00 0.00 O+0 HETATM 11 C UNK 0 0.174 -3.774 -7.932 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.660 -5.060 -7.999 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.426 -5.132 -9.197 0.00 0.00 O+0 HETATM 14 O UNK 0 0.758 -3.663 -6.636 0.00 0.00 O+0 HETATM 15 C UNK 0 1.453 -2.433 -6.415 0.00 0.00 C+0 HETATM 16 O UNK 0 2.063 -2.556 -5.122 0.00 0.00 O+0 HETATM 17 C UNK 0 1.123 -2.336 -4.060 0.00 0.00 C+0 HETATM 18 C UNK 0 1.622 -2.970 -2.734 0.00 0.00 C+0 HETATM 19 C UNK 0 1.714 -4.503 -2.990 0.00 0.00 C+0 HETATM 20 C UNK 0 0.661 -2.691 -1.510 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.772 -3.222 -1.670 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.595 -3.137 -0.370 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.694 -1.710 0.262 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.539 -0.839 -0.715 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.206 -1.180 0.412 0.00 0.00 C+0 HETATM 26 C UNK 0 0.524 -1.939 1.554 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.255 -2.166 2.794 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.584 -2.031 2.917 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.145 -1.954 4.345 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.970 -3.185 4.757 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.477 -3.127 6.213 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.379 -4.353 6.472 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.307 -3.200 7.214 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.308 -1.838 6.356 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.826 -1.681 7.688 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.544 -0.546 5.990 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.502 0.526 6.054 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.789 -0.556 4.621 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.613 0.483 4.722 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.113 1.806 4.886 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.082 2.788 4.942 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.457 2.715 6.225 0.00 0.00 O+0 HETATM 43 C UNK 0 0.566 3.698 6.400 0.00 0.00 C+0 HETATM 44 C UNK 0 1.254 3.471 7.753 0.00 0.00 C+0 HETATM 45 O UNK 0 2.410 4.287 7.906 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.049 5.101 6.319 0.00 0.00 C+0 HETATM 47 O UNK 0 0.946 6.117 6.493 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.724 5.276 4.958 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.350 6.570 4.934 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.746 4.163 4.700 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.158 4.271 3.325 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.542 4.581 3.124 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.175 3.472 2.487 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.558 3.723 2.161 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.183 2.431 1.615 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.462 1.539 2.695 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.637 4.857 1.132 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.987 5.161 0.779 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.997 6.112 1.725 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.986 7.147 0.727 0.00 0.00 O+0 HETATM 61 C UNK 0 -3.579 5.831 2.215 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.077 7.004 2.891 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.693 -0.097 3.444 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.990 -0.693 3.499 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.087 -0.301 2.038 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.489 -1.711 1.718 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.646 -2.741 1.609 0.00 0.00 C+0 HETATM 68 C UNK 0 0.680 -1.224 -0.932 0.00 0.00 C+0 HETATM 69 C UNK 0 0.151 -0.139 -1.907 0.00 0.00 C+0 HETATM 70 C UNK 0 2.170 -0.841 -0.650 0.00 0.00 C+0 HETATM 71 C UNK 0 3.108 -1.058 -1.842 0.00 0.00 C+0 HETATM 72 C UNK 0 3.055 -2.503 -2.327 0.00 0.00 C+0 HETATM 73 O UNK 0 4.022 -2.675 -3.359 0.00 0.00 O+0 HETATM 74 C UNK 0 4.683 0.748 -6.641 0.00 0.00 C+0 HETATM 75 O UNK 0 5.377 1.149 -5.449 0.00 0.00 O+0 HETATM 76 C UNK 0 4.076 1.987 -7.296 0.00 0.00 C+0 HETATM 77 O UNK 0 5.093 2.997 -7.430 0.00 0.00 O+0 HETATM 78 C UNK 0 2.925 2.539 -6.450 0.00 0.00 C+0 HETATM 79 O UNK 0 2.355 3.648 -7.158 0.00 0.00 O+0 HETATM 80 H UNK 0 1.155 2.214 -4.323 0.00 0.00 H+0 HETATM 81 H UNK 0 0.079 1.057 -5.093 0.00 0.00 H+0 HETATM 82 H UNK 0 0.199 2.705 -5.741 0.00 0.00 H+0 HETATM 83 H UNK 0 1.448 1.107 -7.152 0.00 0.00 H+0 HETATM 84 H UNK 0 4.038 -1.076 -5.711 0.00 0.00 H+0 HETATM 85 H UNK 0 3.430 -2.843 -7.265 0.00 0.00 H+0 HETATM 86 H UNK 0 1.397 -1.635 -9.208 0.00 0.00 H+0 HETATM 87 H UNK 0 3.648 -1.676 -9.659 0.00 0.00 H+0 HETATM 88 H UNK 0 1.978 -4.613 -8.812 0.00 0.00 H+0 HETATM 89 H UNK 0 1.511 -3.711 -10.899 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.505 -2.928 -8.107 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.351 -5.107 -7.151 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.020 -5.948 -7.934 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.822 -4.893 -9.933 0.00 0.00 H+0 HETATM 94 H UNK 0 0.744 -1.595 -6.417 0.00 0.00 H+0 HETATM 95 H UNK 0 0.148 -2.760 -4.328 0.00 0.00 H+0 HETATM 96 H UNK 0 1.006 -1.259 -3.982 0.00 0.00 H+0 HETATM 97 H UNK 0 2.490 -4.750 -3.723 0.00 0.00 H+0 HETATM 98 H UNK 0 0.774 -4.907 -3.382 0.00 0.00 H+0 HETATM 99 H UNK 0 1.954 -5.045 -2.068 0.00 0.00 H+0 HETATM 100 H UNK 0 1.091 -3.325 -0.722 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.289 -2.711 -2.486 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.751 -4.280 -1.954 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.592 -3.520 -0.612 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.167 -3.837 0.358 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.609 -1.056 -0.633 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.403 0.230 -0.522 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.324 -1.016 -1.766 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.265 -0.129 0.731 0.00 0.00 H+0 HETATM 109 H UNK 0 0.908 -2.912 1.238 0.00 0.00 H+0 HETATM 110 H UNK 0 1.391 -1.340 1.859 0.00 0.00 H+0 HETATM 111 H UNK 0 0.356 -2.374 3.672 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.277 -1.998 5.019 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.364 -4.090 4.612 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.842 -3.307 4.116 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.239 -4.365 5.793 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.765 -4.358 7.497 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.825 -5.287 6.321 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.672 -4.069 7.006 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.669 -2.313 7.183 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.667 -3.304 8.244 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.200 -1.914 5.724 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.077 -1.636 8.307 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.829 -0.339 6.797 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.029 0.366 6.863 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.966 0.234 5.573 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.992 0.460 3.821 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.345 2.588 4.153 0.00 0.00 H+0 HETATM 128 H UNK 0 1.327 3.581 5.616 0.00 0.00 H+0 HETATM 129 H UNK 0 1.563 2.425 7.848 0.00 0.00 H+0 HETATM 130 H UNK 0 0.566 3.673 8.582 0.00 0.00 H+0 HETATM 131 H UNK 0 2.166 5.187 7.599 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.793 5.240 7.114 0.00 0.00 H+0 HETATM 133 H UNK 0 0.502 6.951 6.230 0.00 0.00 H+0 HETATM 134 H UNK 0 0.035 5.299 4.165 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.639 6.716 4.006 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.599 4.282 5.381 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.048 4.795 4.073 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.090 3.997 3.082 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.501 1.933 0.917 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.134 2.620 1.110 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.077 0.671 2.464 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.112 4.577 0.210 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.941 5.993 0.265 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.615 6.503 2.543 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.348 7.822 1.033 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.917 5.681 1.353 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.682 7.207 3.632 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.887 0.978 3.529 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.437 -0.227 4.241 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.883 -0.069 1.320 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.304 0.456 1.896 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.416 -2.620 2.367 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.275 -3.770 1.687 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.190 -2.652 0.664 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.277 0.711 -1.364 0.00 0.00 H+0 HETATM 156 H UNK 0 0.935 0.303 -2.525 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.597 -0.517 -2.604 0.00 0.00 H+0 HETATM 158 H UNK 0 2.579 -1.449 0.163 0.00 0.00 H+0 HETATM 159 H UNK 0 2.234 0.203 -0.318 0.00 0.00 H+0 HETATM 160 H UNK 0 2.901 -0.370 -2.667 0.00 0.00 H+0 HETATM 161 H UNK 0 4.135 -0.820 -1.535 0.00 0.00 H+0 HETATM 162 H UNK 0 3.402 -3.136 -1.499 0.00 0.00 H+0 HETATM 163 H UNK 0 3.539 -2.639 -4.208 0.00 0.00 H+0 HETATM 164 H UNK 0 5.434 0.312 -7.311 0.00 0.00 H+0 HETATM 165 H UNK 0 5.913 1.923 -5.721 0.00 0.00 H+0 HETATM 166 H UNK 0 3.725 1.754 -8.309 0.00 0.00 H+0 HETATM 167 H UNK 0 4.614 3.795 -7.732 0.00 0.00 H+0 HETATM 168 H UNK 0 3.323 2.926 -5.504 0.00 0.00 H+0 HETATM 169 H UNK 0 1.792 4.135 -6.529 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 78 3 83 CONECT 3 2 4 CONECT 4 74 5 3 84 CONECT 5 4 6 CONECT 6 15 7 5 85 CONECT 7 6 9 8 86 CONECT 8 7 87 CONECT 9 7 11 10 88 CONECT 10 9 89 CONECT 11 9 14 12 90 CONECT 12 13 11 91 92 CONECT 13 12 93 CONECT 14 11 15 CONECT 15 6 14 16 94 CONECT 16 17 15 CONECT 17 18 16 95 96 CONECT 18 19 17 72 20 CONECT 19 18 97 98 99 CONECT 20 68 21 18 100 CONECT 21 20 22 101 102 CONECT 22 21 23 103 104 CONECT 23 66 24 22 25 CONECT 24 23 105 106 107 CONECT 25 26 68 23 108 CONECT 26 25 27 109 110 CONECT 27 28 26 111 CONECT 28 27 66 29 CONECT 29 28 38 30 112 CONECT 30 29 31 113 114 CONECT 31 32 33 34 30 CONECT 32 31 115 116 117 CONECT 33 31 118 119 120 CONECT 34 36 35 31 121 CONECT 35 34 122 CONECT 36 38 34 37 123 CONECT 37 36 124 CONECT 38 39 63 29 36 CONECT 39 38 40 125 126 CONECT 40 39 41 CONECT 41 50 42 40 127 CONECT 42 43 41 CONECT 43 46 42 44 128 CONECT 44 45 43 129 130 CONECT 45 44 131 CONECT 46 48 43 47 132 CONECT 47 46 133 CONECT 48 50 46 49 134 CONECT 49 48 135 CONECT 50 41 48 51 136 CONECT 51 50 52 CONECT 52 61 53 51 137 CONECT 53 54 52 CONECT 54 57 53 55 138 CONECT 55 56 54 139 140 CONECT 56 55 141 CONECT 57 59 54 58 142 CONECT 58 57 143 CONECT 59 61 57 60 144 CONECT 60 59 145 CONECT 61 52 59 62 146 CONECT 62 61 147 CONECT 63 65 38 64 148 CONECT 64 63 149 CONECT 65 66 63 150 151 CONECT 66 23 67 28 65 CONECT 67 66 152 153 154 CONECT 68 20 69 25 70 CONECT 69 68 155 156 157 CONECT 70 71 68 158 159 CONECT 71 72 70 160 161 CONECT 72 71 73 18 162 CONECT 73 72 163 CONECT 74 4 76 75 164 CONECT 75 74 165 CONECT 76 77 74 78 166 CONECT 77 76 167 CONECT 78 79 76 2 168 CONECT 79 78 169 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 4 CONECT 85 6 CONECT 86 7 CONECT 87 8 CONECT 88 9 CONECT 89 10 CONECT 90 11 CONECT 91 12 CONECT 92 12 CONECT 93 13 CONECT 94 15 CONECT 95 17 CONECT 96 17 CONECT 97 19 CONECT 98 19 CONECT 99 19 CONECT 100 20 CONECT 101 21 CONECT 102 21 CONECT 103 22 CONECT 104 22 CONECT 105 24 CONECT 106 24 CONECT 107 24 CONECT 108 25 CONECT 109 26 CONECT 110 26 CONECT 111 27 CONECT 112 29 CONECT 113 30 CONECT 114 30 CONECT 115 32 CONECT 116 32 CONECT 117 32 CONECT 118 33 CONECT 119 33 CONECT 120 33 CONECT 121 34 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 39 CONECT 126 39 CONECT 127 41 CONECT 128 43 CONECT 129 44 CONECT 130 44 CONECT 131 45 CONECT 132 46 CONECT 133 47 CONECT 134 48 CONECT 135 49 CONECT 136 50 CONECT 137 52 CONECT 138 54 CONECT 139 55 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 58 CONECT 144 59 CONECT 145 60 CONECT 146 61 CONECT 147 62 CONECT 148 63 CONECT 149 64 CONECT 150 65 CONECT 151 65 CONECT 152 67 CONECT 153 67 CONECT 154 67 CONECT 155 69 CONECT 156 69 CONECT 157 69 CONECT 158 70 CONECT 159 70 CONECT 160 71 CONECT 161 71 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 75 CONECT 166 76 CONECT 167 77 CONECT 168 78 CONECT 169 79 MASTER 0 0 0 0 0 0 0 0 169 0 354 0 END 3D PDB for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)SMILES for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)InChI=1S/C54H90O25/c1-21-31(60)35(64)39(68)45(74-21)78-41-37(66)33(62)25(17-56)76-47(41)72-19-51(5)27-10-13-52(6)28(50(27,4)12-11-29(51)58)9-8-22-23-14-49(2,3)43(70)44(71)54(23,30(59)15-53(22,52)7)20-73-48-42(38(67)34(63)26(18-57)77-48)79-46-40(69)36(65)32(61)24(16-55)75-46/h8,21,23-48,55-71H,9-20H2,1-7H3/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+,50-,51+,52+,53+,54-/m0/s1 Structure for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+)
3D Structure for NP0029014 (24-O-[alpha-L-rhamnopyranosyl-(1-2)-beta-D-glucopyranosyl]-28-O-[beta-D-g+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H90O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1139.2890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1138.57712 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-9-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4a-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4R,4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bS,14bS)-9-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4a-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])=C3[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]4(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]23C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H90O25/c1-21-31(60)35(64)39(68)45(74-21)78-41-37(66)33(62)25(17-56)76-47(41)72-19-51(5)27-10-13-52(6)28(50(27,4)12-11-29(51)58)9-8-22-23-14-49(2,3)43(70)44(71)54(23,30(59)15-53(22,52)7)20-73-48-42(38(67)34(63)26(18-57)77-48)79-46-40(69)36(65)32(61)24(16-55)75-46/h8,21,23-48,55-71H,9-20H2,1-7H3/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+,50-,51+,52+,53+,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XBSICIKQYHBLQZ-PAPAUCAXSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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