Showing NP-Card for 3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+ (NP0039840)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:09:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039840 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+ is found in Larrea tridentata (Zygophyllaceae). 3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+ was first documented in 2010 (Jitsuno, M., et al.). Based on a literature review very few articles have been published on 3beta-[2-O-(alpha-L-Rhamnopyranosyl)-3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyloxy]-20beta-hydroxy-30-noroleana-12-ene-28-oic acid beta-D-glucopyranosyl ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)
Mrv1652306212100093D
158166 0 0 0 0 999 V2000
6.0721 -3.1504 -5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 -2.1642 -4.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7794 -0.9294 -4.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0737 -0.1490 -5.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5978 1.1877 -5.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 1.2623 -4.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7866 1.3189 -3.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3810 1.0995 -3.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 0.4597 -2.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1712 1.3799 -0.9049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6528 0.7678 0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1683 0.3012 0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)
RDKit 3D
158166 0 0 0 0 0 0 0 0999 V2000
6.0721 -3.1504 -5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 -2.1642 -4.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7794 -0.9294 -4.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0737 -0.1490 -5.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5978 1.1877 -5.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 1.2623 -4.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7866 1.3189 -3.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3810 1.0995 -3.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 0.4597 -2.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1712 1.3799 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 0.7678 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 0.3012 0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7147 1.5733 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7480 -3.2531 3.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -2.5352 2.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3136 -3.6350 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -0.0269 -2.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3994 1.0917 -2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 -1.1471 -3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1891 2.5508 -2.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 3.6990 -3.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 3.7840 -4.9614 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6128 4.9745 -5.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 2.5186 -5.7275 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2448 2.4573 -5.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 2.7566 -7.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8867 4.1517 -7.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 4.5199 -8.7054 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7274 6.0104 -8.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 6.2419 -8.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 4.2158 -8.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5262 4.4933 -10.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 2.7410 -8.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7511 2.5085 -8.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 2.3660 -7.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0879 0.9584 -6.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5881 -0.0567 -5.6629 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9432 -0.9111 -6.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 -0.4948 -4.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7936 -0.4556 -4.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0138 -1.9236 -4.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5066 -2.1146 -2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -3.2546 -5.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -2.8238 -6.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5133 -4.1362 -4.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1695 -2.6009 -3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 -0.5726 -6.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 0.3895 -5.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 0.5333 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -0.4306 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 1.5874 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 2.3587 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 1.5015 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -0.0858 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 1.4199 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6773 -1.4736 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9325 -2.9677 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6844 -1.3429 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 0.3892 3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 1.0626 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7963 -2.8843 5.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -4.9073 7.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 -5.1353 9.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 -5.8381 7.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 -2.5759 8.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8372 -4.8917 4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7630 -4.2830 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9438 -0.7374 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2352 -0.1947 5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1673 1.1485 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 -1.1442 3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 0.1716 5.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 -4.9163 4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 -4.5929 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 -2.5340 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9430 -3.8970 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -4.3255 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -4.2642 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -3.2253 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 2.0291 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 0.7987 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 1.3239 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 -1.4515 -3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -2.0353 -3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 -0.8157 -4.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 3.7024 -3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 4.5843 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2033 3.8487 -4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 4.7651 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 2.5477 -6.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 2.1679 -7.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 3.9612 -9.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 6.6166 -8.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 6.3570 -9.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 5.9163 -7.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 4.8447 -8.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 4.1247 -10.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 2.0984 -9.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 1.6086 -8.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 2.8770 -6.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 0.7743 -6.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8701 0.9568 -5.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9215 -0.8661 -6.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2344 0.2083 -3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2488 -0.8614 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 -2.6649 -4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9655 -1.5637 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
2 73 1 0
4 5 1 0
71 72 1 0
58 67 1 0
16 17 1 0
19 17 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
25 26 1 0
56 57 1 0
25 27 1 1
19 20 1 0
30 31 1 1
17 47 1 0
22 21 2 0
21 20 1 0
12 19 1 0
10 9 1 0
49 50 1 6
7 6 1 0
47 48 1 6
9 8 1 0
6 56 1 0
49 51 1 0
56 54 1 0
12 13 1 6
10 11 1 0
17 18 1 1
9 49 1 0
22 47 1 0
49 14 1 0
12 11 1 0
12 14 1 0
54 53 1 0
22 23 1 0
47 46 1 0
46 45 1 0
45 30 1 0
23 30 1 0
53 52 1 0
52 7 1 0
14 15 1 0
15 16 1 0
67 65 1 0
14 90 1 1
65 63 1 0
19 98 1 1
63 60 1 0
23102 1 1
6 5 1 0
60 59 1 0
54 55 1 0
59 58 1 0
31 32 2 0
31 33 1 0
63 64 1 0
65 66 1 0
67 68 1 0
61 62 1 0
73 71 1 0
71 69 1 0
69 4 1 0
4 3 1 0
3 2 1 0
34 43 1 0
43 41 1 0
41 39 1 0
39 36 1 0
36 35 1 0
35 34 1 0
39 40 1 0
41 42 1 0
43 44 1 0
37 38 1 0
34 33 1 0
73 74 1 0
69 70 1 0
2 1 1 0
60 61 1 0
58 57 1 0
7 8 1 0
36 37 1 0
70154 1 0
74158 1 0
73157 1 6
4 79 1 6
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 1
69153 1 6
71155 1 1
72156 1 0
58142 1 6
63147 1 1
64148 1 0
65149 1 6
66150 1 0
67151 1 1
68152 1 0
61144 1 0
61145 1 0
60143 1 6
62146 1 0
7 81 1 1
54139 1 1
56141 1 6
6 80 1 6
53137 1 0
53138 1 0
10 83 1 0
10 84 1 0
9 82 1 1
11 85 1 0
11 86 1 0
15 91 1 0
15 92 1 0
16 93 1 0
16 94 1 0
21101 1 0
20 99 1 0
20100 1 0
50131 1 0
50132 1 0
50133 1 0
48128 1 0
48129 1 0
48130 1 0
51134 1 0
51135 1 0
51136 1 0
13 87 1 0
13 88 1 0
13 89 1 0
18 95 1 0
18 96 1 0
18 97 1 0
46126 1 0
46127 1 0
45124 1 0
45125 1 0
29111 1 0
29112 1 0
28109 1 0
28110 1 0
24103 1 0
24104 1 0
26105 1 0
26106 1 0
26107 1 0
27108 1 0
55140 1 0
34113 1 1
39118 1 6
40119 1 0
41120 1 1
42121 1 0
43122 1 6
44123 1 0
37115 1 0
37116 1 0
36114 1 1
38117 1 0
M END
3D SDF for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)
Mrv1652306212100093D
158166 0 0 0 0 999 V2000
6.0721 -3.1504 -5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 -2.1642 -4.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7794 -0.9294 -4.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0737 -0.1490 -5.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5978 1.1877 -5.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 1.2623 -4.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7866 1.3189 -3.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3810 1.0995 -3.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 0.4597 -2.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1712 1.3799 -0.9049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6528 0.7678 0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1683 0.3012 0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7147 1.5733 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -0.6213 -0.9154 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4139 -1.2389 -0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6393 -2.1397 0.2654 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4575 -1.4389 1.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6931 -0.5119 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 -0.5985 1.6321 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0808 0.1268 2.9792 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3213 -0.6732 4.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 -1.8567 4.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 -2.4939 5.5247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1720 -3.3775 6.0733 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3776 -3.6743 7.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3464 -4.9672 7.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -2.6133 8.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 -3.7305 7.9591 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7402 -4.2122 6.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6739 -3.2564 5.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8213 -2.2346 5.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 -1.0521 6.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 -2.8133 5.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1742 -1.9514 5.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3662 -2.7434 5.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0324 -3.0758 4.5324 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2549 -4.1301 3.7265 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1821 -3.5545 2.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3900 -1.8300 3.6995 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8131 -1.6105 3.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7091 -0.5740 4.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8127 0.4736 3.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2499 -0.8554 4.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6597 0.3915 4.9909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 -4.0998 4.2918 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7480 -3.2531 3.0253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3780 -2.5352 2.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3136 -3.6350 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -0.0269 -2.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3994 1.0917 -2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 -1.1471 -3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1891 2.5508 -2.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 3.6990 -3.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1089 3.7840 -4.9614 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6128 4.9745 -5.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 2.5186 -5.7275 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2448 2.4573 -5.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 2.7566 -7.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8867 4.1517 -7.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 4.5199 -8.7054 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7274 6.0104 -8.8927 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1302 6.2419 -8.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 4.2158 -8.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5262 4.4933 -10.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 2.7410 -8.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7511 2.5085 -8.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 2.3660 -7.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0879 0.9584 -6.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5881 -0.0567 -5.6629 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9432 -0.9111 -6.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 -0.4948 -4.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7936 -0.4556 -4.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0138 -1.9236 -4.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5066 -2.1146 -2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -3.2546 -5.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -2.8238 -6.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5133 -4.1362 -4.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1695 -2.6009 -3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 -0.5726 -6.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 0.3895 -5.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 0.5333 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -0.4306 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 1.5874 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 2.3587 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 1.5015 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -0.0858 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 1.4199 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 1.9617 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 2.4069 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 -1.4736 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 -1.8688 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -0.4781 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 -2.9677 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -2.5859 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 -0.1059 2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6324 -1.0417 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7150 0.3331 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -1.3429 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 0.3892 3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 1.0626 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 -0.2105 5.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 -1.6569 6.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1404 -4.3214 5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 -2.8843 5.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -4.9073 7.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 -5.1353 9.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 -5.8381 7.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 -2.5759 8.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 -2.7414 8.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -4.3862 8.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -4.3237 7.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 -5.2210 6.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0824 -1.4723 6.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9595 -3.5667 4.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9252 -4.6126 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 -4.8917 4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7630 -4.2830 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1537 -1.9794 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9438 -0.7374 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2352 -0.1947 5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1673 1.1485 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 -1.1442 3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 0.1716 5.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 -4.9163 4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 -4.5929 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 -2.5340 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9430 -3.8970 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -4.3255 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -4.2642 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -3.2253 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 2.0291 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 0.7987 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 1.3239 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 -1.4515 -3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -2.0353 -3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 -0.8157 -4.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 3.7024 -3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 4.5843 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2033 3.8487 -4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 4.7651 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 2.5477 -6.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 2.1679 -7.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 3.9612 -9.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 6.6166 -8.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 6.3570 -9.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 5.9163 -7.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 4.8447 -8.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 4.1247 -10.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 2.0984 -9.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 1.6086 -8.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 2.8770 -6.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 0.7743 -6.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8701 0.9568 -5.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9215 -0.8661 -6.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2344 0.2083 -3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2488 -0.8614 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 -2.6649 -4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9655 -1.5637 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
2 73 1 0 0 0 0
4 5 1 0 0 0 0
71 72 1 0 0 0 0
58 67 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
23 24 1 0 0 0 0
30 29 1 0 0 0 0
29 28 1 0 0 0 0
28 25 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 0 0 0 0
56 57 1 0 0 0 0
25 27 1 1 0 0 0
19 20 1 0 0 0 0
30 31 1 1 0 0 0
17 47 1 0 0 0 0
22 21 2 0 0 0 0
21 20 1 0 0 0 0
12 19 1 0 0 0 0
10 9 1 0 0 0 0
49 50 1 6 0 0 0
7 6 1 0 0 0 0
47 48 1 6 0 0 0
9 8 1 0 0 0 0
6 56 1 0 0 0 0
49 51 1 0 0 0 0
56 54 1 0 0 0 0
12 13 1 6 0 0 0
10 11 1 0 0 0 0
17 18 1 1 0 0 0
9 49 1 0 0 0 0
22 47 1 0 0 0 0
49 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
54 53 1 0 0 0 0
22 23 1 0 0 0 0
47 46 1 0 0 0 0
46 45 1 0 0 0 0
45 30 1 0 0 0 0
23 30 1 0 0 0 0
53 52 1 0 0 0 0
52 7 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
67 65 1 0 0 0 0
14 90 1 1 0 0 0
65 63 1 0 0 0 0
19 98 1 1 0 0 0
63 60 1 0 0 0 0
23102 1 1 0 0 0
6 5 1 0 0 0 0
60 59 1 0 0 0 0
54 55 1 0 0 0 0
59 58 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
63 64 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
61 62 1 0 0 0 0
73 71 1 0 0 0 0
71 69 1 0 0 0 0
69 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
34 43 1 0 0 0 0
43 41 1 0 0 0 0
41 39 1 0 0 0 0
39 36 1 0 0 0 0
36 35 1 0 0 0 0
35 34 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
37 38 1 0 0 0 0
34 33 1 0 0 0 0
73 74 1 0 0 0 0
69 70 1 0 0 0 0
2 1 1 0 0 0 0
60 61 1 0 0 0 0
58 57 1 0 0 0 0
7 8 1 0 0 0 0
36 37 1 0 0 0 0
70154 1 0 0 0 0
74158 1 0 0 0 0
73157 1 6 0 0 0
4 79 1 6 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
2 78 1 1 0 0 0
69153 1 6 0 0 0
71155 1 1 0 0 0
72156 1 0 0 0 0
58142 1 6 0 0 0
63147 1 1 0 0 0
64148 1 0 0 0 0
65149 1 6 0 0 0
66150 1 0 0 0 0
67151 1 1 0 0 0
68152 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
60143 1 6 0 0 0
62146 1 0 0 0 0
7 81 1 1 0 0 0
54139 1 1 0 0 0
56141 1 6 0 0 0
6 80 1 6 0 0 0
53137 1 0 0 0 0
53138 1 0 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
9 82 1 1 0 0 0
11 85 1 0 0 0 0
11 86 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
16 93 1 0 0 0 0
16 94 1 0 0 0 0
21101 1 0 0 0 0
20 99 1 0 0 0 0
20100 1 0 0 0 0
50131 1 0 0 0 0
50132 1 0 0 0 0
50133 1 0 0 0 0
48128 1 0 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
51134 1 0 0 0 0
51135 1 0 0 0 0
51136 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
18 95 1 0 0 0 0
18 96 1 0 0 0 0
18 97 1 0 0 0 0
46126 1 0 0 0 0
46127 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
29111 1 0 0 0 0
29112 1 0 0 0 0
28109 1 0 0 0 0
28110 1 0 0 0 0
24103 1 0 0 0 0
24104 1 0 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
26107 1 0 0 0 0
27108 1 0 0 0 0
55140 1 0 0 0 0
34113 1 1 0 0 0
39118 1 6 0 0 0
40119 1 0 0 0 0
41120 1 1 0 0 0
42121 1 0 0 0 0
43122 1 6 0 0 0
44123 1 0 0 0 0
37115 1 0 0 0 0
37116 1 0 0 0 0
36114 1 1 0 0 0
38117 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039840
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C52H84O22/c1-22-31(56)34(59)37(62)42(68-22)73-41-40(72-43-38(63)35(60)32(57)26(19-53)69-43)25(55)21-67-45(41)71-30-11-12-49(5)28(47(30,2)3)10-13-51(7)29(49)9-8-23-24-18-48(4,66)14-16-52(24,17-15-50(23,51)6)46(65)74-44-39(64)36(61)33(58)27(20-54)70-44/h8,22,24-45,53-64,66H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1
> <INCHI_KEY>
SCOROSQEOYYSGU-OVPWTZMUSA-N
> <FORMULA>
C52H84O22
> <MOLECULAR_WEIGHT>
1061.222
> <EXACT_MASS>
1060.545424345
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
158
> <JCHEM_AVERAGE_POLARIZABILITY>
111.99141999351698
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.38
> <JCHEM_LOGP>
-1.0017047633333291
> <ALOGPS_LOGS>
-3.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.19683320873141
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751486164494638
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752731047
> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003
> <JCHEM_REFRACTIVITY>
253.07340000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)
RDKit 3D
158166 0 0 0 0 0 0 0 0999 V2000
6.0721 -3.1504 -5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 -2.1642 -4.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7794 -0.9294 -4.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0737 -0.1490 -5.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5978 1.1877 -5.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 1.2623 -4.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7866 1.3189 -3.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3810 1.0995 -3.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 0.4597 -2.1124 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1712 1.3799 -0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 0.7678 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1683 0.3012 0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7147 1.5733 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -0.6213 -0.9154 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4139 -1.2389 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -2.1397 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 -1.4389 1.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6931 -0.5119 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 -0.5985 1.6321 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0808 0.1268 2.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3213 -0.6732 4.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 -1.8567 4.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 -2.4939 5.5247 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1720 -3.3775 6.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 -3.6743 7.5748 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3464 -4.9672 7.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 -2.6133 8.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8687 -3.7305 7.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7402 -4.2122 6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6739 -3.2564 5.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8213 -2.2346 5.7195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6838 -1.0521 6.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 -2.8133 5.5059 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1742 -1.9514 5.6604 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3662 -2.7434 5.7623 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0324 -3.0758 4.5324 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2549 -4.1301 3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1821 -3.5545 2.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3900 -1.8300 3.6995 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8131 -1.6105 3.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7091 -0.5740 4.2379 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8127 0.4736 3.2576 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2499 -0.8554 4.5659 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6597 0.3915 4.9909 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8642 -4.0998 4.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 -3.2531 3.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -2.5352 2.8543 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3136 -3.6350 2.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5017 -0.0269 -2.2816 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3994 1.0917 -2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 -1.1471 -3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1891 2.5508 -2.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 3.6990 -3.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 3.7840 -4.9614 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6128 4.9745 -5.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6801 2.5186 -5.7275 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2448 2.4573 -5.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7512 2.7566 -7.1489 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8867 4.1517 -7.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 4.5199 -8.7054 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7274 6.0104 -8.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 6.2419 -8.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 4.2158 -8.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5262 4.4933 -10.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 2.7410 -8.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7511 2.5085 -8.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 2.3660 -7.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0879 0.9584 -6.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5881 -0.0567 -5.6629 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9432 -0.9111 -6.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3911 -0.4948 -4.4451 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7936 -0.4556 -4.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0138 -1.9236 -4.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5066 -2.1146 -2.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -3.2546 -5.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3697 -2.8238 -6.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5133 -4.1362 -4.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1695 -2.6009 -3.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 -0.5726 -6.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 0.3895 -5.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3304 0.5333 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 -0.4306 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 1.5874 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 2.3587 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 1.5015 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -0.0858 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 1.4199 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 1.9617 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 2.4069 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6773 -1.4736 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 -1.8688 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -0.4781 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 -2.9677 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6386 -2.5859 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 -0.1059 2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6324 -1.0417 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7150 0.3331 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6844 -1.3429 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 0.3892 3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4815 1.0626 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0653 -0.2105 5.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 -1.6569 6.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1404 -4.3214 5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7963 -2.8843 5.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 -4.9073 7.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 -5.1353 9.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 -5.8381 7.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 -2.5759 8.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 -2.7414 8.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -4.3862 8.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 -4.3237 7.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 -5.2210 6.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0824 -1.4723 6.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9595 -3.5667 4.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9252 -4.6126 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 -4.8917 4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7630 -4.2830 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1537 -1.9794 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9438 -0.7374 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2352 -0.1947 5.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1673 1.1485 3.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 -1.1442 3.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7770 0.1716 5.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1339 -4.9163 4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 -4.5929 4.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 -2.5340 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9430 -3.8970 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 -4.3255 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5969 -4.2642 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 -3.2253 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 2.0291 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4538 0.7987 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 1.3239 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 -1.4515 -3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0489 -2.0353 -3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 -0.8157 -4.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 3.7024 -3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 4.5843 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2033 3.8487 -4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 4.7651 -5.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 2.5477 -6.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3109 2.1679 -7.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 3.9612 -9.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 6.6166 -8.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 6.3570 -9.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 5.9163 -7.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 4.8447 -8.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 4.1247 -10.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 2.0984 -9.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 1.6086 -8.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 2.8770 -6.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 0.7743 -6.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8701 0.9568 -5.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9215 -0.8661 -6.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2344 0.2083 -3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2488 -0.8614 -3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5490 -2.6649 -4.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9655 -1.5637 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
2 73 1 0
4 5 1 0
71 72 1 0
58 67 1 0
16 17 1 0
19 17 1 0
23 24 1 0
30 29 1 0
29 28 1 0
28 25 1 0
25 24 1 0
25 26 1 0
56 57 1 0
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19 20 1 0
30 31 1 1
17 47 1 0
22 21 2 0
21 20 1 0
12 19 1 0
10 9 1 0
49 50 1 6
7 6 1 0
47 48 1 6
9 8 1 0
6 56 1 0
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12 13 1 6
10 11 1 0
17 18 1 1
9 49 1 0
22 47 1 0
49 14 1 0
12 11 1 0
12 14 1 0
54 53 1 0
22 23 1 0
47 46 1 0
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23 30 1 0
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52 7 1 0
14 15 1 0
15 16 1 0
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14 90 1 1
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63 60 1 0
23102 1 1
6 5 1 0
60 59 1 0
54 55 1 0
59 58 1 0
31 32 2 0
31 33 1 0
63 64 1 0
65 66 1 0
67 68 1 0
61 62 1 0
73 71 1 0
71 69 1 0
69 4 1 0
4 3 1 0
3 2 1 0
34 43 1 0
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36 35 1 0
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39 40 1 0
41 42 1 0
43 44 1 0
37 38 1 0
34 33 1 0
73 74 1 0
69 70 1 0
2 1 1 0
60 61 1 0
58 57 1 0
7 8 1 0
36 37 1 0
70154 1 0
74158 1 0
73157 1 6
4 79 1 6
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 1
69153 1 6
71155 1 1
72156 1 0
58142 1 6
63147 1 1
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61144 1 0
61145 1 0
60143 1 6
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7 81 1 1
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56141 1 6
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53137 1 0
53138 1 0
10 83 1 0
10 84 1 0
9 82 1 1
11 85 1 0
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15 91 1 0
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21101 1 0
20 99 1 0
20100 1 0
50131 1 0
50132 1 0
50133 1 0
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51134 1 0
51135 1 0
51136 1 0
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13 89 1 0
18 95 1 0
18 96 1 0
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46127 1 0
45124 1 0
45125 1 0
29111 1 0
29112 1 0
28109 1 0
28110 1 0
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24104 1 0
26105 1 0
26106 1 0
26107 1 0
27108 1 0
55140 1 0
34113 1 1
39118 1 6
40119 1 0
41120 1 1
42121 1 0
43122 1 6
44123 1 0
37115 1 0
37116 1 0
36114 1 1
38117 1 0
M END
PDB for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 6.072 -3.150 -5.172 0.00 0.00 C+0 HETATM 2 C UNK 0 6.493 -2.164 -4.085 0.00 0.00 C+0 HETATM 3 O UNK 0 5.779 -0.929 -4.194 0.00 0.00 O+0 HETATM 4 C UNK 0 6.074 -0.149 -5.358 0.00 0.00 C+0 HETATM 5 O UNK 0 5.598 1.188 -5.149 0.00 0.00 O+0 HETATM 6 C UNK 0 4.170 1.262 -4.979 0.00 0.00 C+0 HETATM 7 C UNK 0 3.787 1.319 -3.473 0.00 0.00 C+0 HETATM 8 O UNK 0 2.381 1.099 -3.331 0.00 0.00 O+0 HETATM 9 C UNK 0 1.980 0.460 -2.112 0.00 0.00 C+0 HETATM 10 C UNK 0 2.171 1.380 -0.905 0.00 0.00 C+0 HETATM 11 C UNK 0 1.653 0.768 0.396 0.00 0.00 C+0 HETATM 12 C UNK 0 0.168 0.301 0.345 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.715 1.573 0.292 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.001 -0.621 -0.915 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.414 -1.239 -0.951 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.639 -2.140 0.265 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.458 -1.439 1.640 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.693 -0.512 1.853 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.122 -0.599 1.632 0.00 0.00 C+0 HETATM 20 C UNK 0 0.081 0.127 2.979 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.321 -0.673 4.181 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.967 -1.857 4.172 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.313 -2.494 5.525 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.172 -3.377 6.073 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.378 -3.674 7.575 0.00 0.00 C+0 HETATM 26 C UNK 0 0.346 -4.967 7.962 0.00 0.00 C+0 HETATM 27 O UNK 0 0.202 -2.613 8.341 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.869 -3.731 7.959 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.740 -4.212 6.802 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.674 -3.256 5.573 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.821 -2.235 5.720 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.684 -1.052 6.008 0.00 0.00 O+0 HETATM 33 O UNK 0 -5.034 -2.813 5.506 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.174 -1.951 5.660 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.366 -2.743 5.762 0.00 0.00 O+0 HETATM 36 C UNK 0 -8.032 -3.076 4.532 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.255 -4.130 3.727 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.182 -3.555 2.986 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.390 -1.830 3.700 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.813 -1.611 3.727 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.709 -0.574 4.238 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.813 0.474 3.258 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.250 -0.855 4.566 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.660 0.392 4.991 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.864 -4.100 4.292 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.748 -3.253 3.025 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.378 -2.535 2.854 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.314 -3.635 2.564 0.00 0.00 C+0 HETATM 49 C UNK 0 0.502 -0.027 -2.282 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.399 1.092 -2.846 0.00 0.00 C+0 HETATM 51 C UNK 0 0.516 -1.147 -3.362 0.00 0.00 C+0 HETATM 52 O UNK 0 4.189 2.551 -2.863 0.00 0.00 O+0 HETATM 53 C UNK 0 3.646 3.699 -3.510 0.00 0.00 C+0 HETATM 54 C UNK 0 4.109 3.784 -4.961 0.00 0.00 C+0 HETATM 55 O UNK 0 3.613 4.974 -5.578 0.00 0.00 O+0 HETATM 56 C UNK 0 3.680 2.519 -5.728 0.00 0.00 C+0 HETATM 57 O UNK 0 2.245 2.457 -5.844 0.00 0.00 O+0 HETATM 58 C UNK 0 1.751 2.757 -7.149 0.00 0.00 C+0 HETATM 59 O UNK 0 1.887 4.152 -7.390 0.00 0.00 O+0 HETATM 60 C UNK 0 1.428 4.520 -8.705 0.00 0.00 C+0 HETATM 61 C UNK 0 1.727 6.010 -8.893 0.00 0.00 C+0 HETATM 62 O UNK 0 3.130 6.242 -8.740 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.069 4.216 -8.851 0.00 0.00 C+0 HETATM 64 O UNK 0 -0.526 4.493 -10.174 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.334 2.741 -8.527 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.751 2.509 -8.529 0.00 0.00 O+0 HETATM 67 C UNK 0 0.264 2.366 -7.172 0.00 0.00 C+0 HETATM 68 O UNK 0 0.088 0.958 -6.952 0.00 0.00 O+0 HETATM 69 C UNK 0 7.588 -0.057 -5.663 0.00 0.00 C+0 HETATM 70 O UNK 0 7.943 -0.911 -6.767 0.00 0.00 O+0 HETATM 71 C UNK 0 8.391 -0.495 -4.445 0.00 0.00 C+0 HETATM 72 O UNK 0 9.794 -0.456 -4.761 0.00 0.00 O+0 HETATM 73 C UNK 0 8.014 -1.924 -4.026 0.00 0.00 C+0 HETATM 74 O UNK 0 8.507 -2.115 -2.685 0.00 0.00 O+0 HETATM 75 H UNK 0 4.982 -3.255 -5.187 0.00 0.00 H+0 HETATM 76 H UNK 0 6.370 -2.824 -6.171 0.00 0.00 H+0 HETATM 77 H UNK 0 6.513 -4.136 -4.994 0.00 0.00 H+0 HETATM 78 H UNK 0 6.170 -2.601 -3.132 0.00 0.00 H+0 HETATM 79 H UNK 0 5.545 -0.573 -6.220 0.00 0.00 H+0 HETATM 80 H UNK 0 3.682 0.390 -5.435 0.00 0.00 H+0 HETATM 81 H UNK 0 4.330 0.533 -2.941 0.00 0.00 H+0 HETATM 82 H UNK 0 2.609 -0.431 -1.968 0.00 0.00 H+0 HETATM 83 H UNK 0 3.239 1.587 -0.766 0.00 0.00 H+0 HETATM 84 H UNK 0 1.720 2.359 -1.098 0.00 0.00 H+0 HETATM 85 H UNK 0 1.793 1.502 1.199 0.00 0.00 H+0 HETATM 86 H UNK 0 2.298 -0.086 0.643 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.656 1.420 -0.237 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.958 1.962 1.282 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.221 2.407 -0.212 0.00 0.00 H+0 HETATM 90 H UNK 0 0.677 -1.474 -0.739 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.539 -1.869 -1.837 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.196 -0.478 -1.013 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.933 -2.968 0.160 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.639 -2.586 0.193 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.746 -0.106 2.868 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.632 -1.042 1.663 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.715 0.333 1.171 0.00 0.00 H+0 HETATM 98 H UNK 0 0.684 -1.343 1.596 0.00 0.00 H+0 HETATM 99 H UNK 0 1.139 0.389 3.095 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.482 1.063 3.025 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.065 -0.211 5.134 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.384 -1.657 6.237 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.140 -4.321 5.519 0.00 0.00 H+0 HETATM 104 H UNK 0 0.796 -2.884 5.920 0.00 0.00 H+0 HETATM 105 H UNK 0 1.412 -4.907 7.711 0.00 0.00 H+0 HETATM 106 H UNK 0 0.294 -5.135 9.044 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.080 -5.838 7.454 0.00 0.00 H+0 HETATM 108 H UNK 0 1.154 -2.576 8.141 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.218 -2.741 8.285 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.014 -4.386 8.827 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.771 -4.324 7.159 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.410 -5.221 6.522 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.082 -1.472 6.644 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.960 -3.567 4.854 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.925 -4.613 3.007 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.837 -4.892 4.393 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.763 -4.283 2.493 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.154 -1.979 2.640 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.944 -0.737 3.305 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.235 -0.195 5.123 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.167 1.149 3.555 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.698 -1.144 3.665 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.777 0.172 5.367 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.134 -4.916 4.258 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.844 -4.593 4.295 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.569 -2.534 3.056 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.943 -3.897 2.159 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.188 -4.325 3.401 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.597 -4.264 1.715 0.00 0.00 H+0 HETATM 130 H UNK 0 0.680 -3.225 2.366 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.307 2.029 -2.298 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.454 0.799 -2.847 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.139 1.324 -3.885 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.496 -1.452 -3.650 0.00 0.00 H+0 HETATM 135 H UNK 0 1.049 -2.035 -3.006 0.00 0.00 H+0 HETATM 136 H UNK 0 1.013 -0.816 -4.281 0.00 0.00 H+0 HETATM 137 H UNK 0 2.552 3.702 -3.429 0.00 0.00 H+0 HETATM 138 H UNK 0 3.989 4.584 -2.963 0.00 0.00 H+0 HETATM 139 H UNK 0 5.203 3.849 -4.976 0.00 0.00 H+0 HETATM 140 H UNK 0 2.710 4.765 -5.895 0.00 0.00 H+0 HETATM 141 H UNK 0 4.135 2.548 -6.727 0.00 0.00 H+0 HETATM 142 H UNK 0 2.311 2.168 -7.888 0.00 0.00 H+0 HETATM 143 H UNK 0 2.017 3.961 -9.445 0.00 0.00 H+0 HETATM 144 H UNK 0 1.213 6.617 -8.140 0.00 0.00 H+0 HETATM 145 H UNK 0 1.434 6.357 -9.888 0.00 0.00 H+0 HETATM 146 H UNK 0 3.373 5.916 -7.849 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.653 4.845 -8.167 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.432 4.125 -10.219 0.00 0.00 H+0 HETATM 149 H UNK 0 0.072 2.098 -9.318 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.865 1.609 -8.160 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.283 2.877 -6.370 0.00 0.00 H+0 HETATM 152 H UNK 0 0.537 0.774 -6.102 0.00 0.00 H+0 HETATM 153 H UNK 0 7.870 0.957 -5.971 0.00 0.00 H+0 HETATM 154 H UNK 0 8.922 -0.866 -6.808 0.00 0.00 H+0 HETATM 155 H UNK 0 8.234 0.208 -3.618 0.00 0.00 H+0 HETATM 156 H UNK 0 10.249 -0.861 -3.997 0.00 0.00 H+0 HETATM 157 H UNK 0 8.549 -2.665 -4.630 0.00 0.00 H+0 HETATM 158 H UNK 0 7.965 -1.564 -2.089 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 73 3 1 78 CONECT 3 4 2 CONECT 4 5 69 3 79 CONECT 5 4 6 CONECT 6 7 56 5 80 CONECT 7 6 52 8 81 CONECT 8 9 7 CONECT 9 10 8 49 82 CONECT 10 9 11 83 84 CONECT 11 10 12 85 86 CONECT 12 19 13 11 14 CONECT 13 12 87 88 89 CONECT 14 49 12 15 90 CONECT 15 14 16 91 92 CONECT 16 17 15 93 94 CONECT 17 16 19 47 18 CONECT 18 17 95 96 97 CONECT 19 17 20 12 98 CONECT 20 19 21 99 100 CONECT 21 22 20 101 CONECT 22 21 47 23 CONECT 23 24 22 30 102 CONECT 24 23 25 103 104 CONECT 25 28 24 26 27 CONECT 26 25 105 106 107 CONECT 27 25 108 CONECT 28 29 25 109 110 CONECT 29 30 28 111 112 CONECT 30 29 31 45 23 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 43 35 33 113 CONECT 35 36 34 CONECT 36 39 35 37 114 CONECT 37 38 36 115 116 CONECT 38 37 117 CONECT 39 41 36 40 118 CONECT 40 39 119 CONECT 41 43 39 42 120 CONECT 42 41 121 CONECT 43 34 41 44 122 CONECT 44 43 123 CONECT 45 46 30 124 125 CONECT 46 47 45 126 127 CONECT 47 17 48 22 46 CONECT 48 47 128 129 130 CONECT 49 50 51 9 14 CONECT 50 49 131 132 133 CONECT 51 49 134 135 136 CONECT 52 53 7 CONECT 53 54 52 137 138 CONECT 54 56 53 55 139 CONECT 55 54 140 CONECT 56 57 6 54 141 CONECT 57 56 58 CONECT 58 67 59 57 142 CONECT 59 60 58 CONECT 60 63 59 61 143 CONECT 61 62 60 144 145 CONECT 62 61 146 CONECT 63 65 60 64 147 CONECT 64 63 148 CONECT 65 67 63 66 149 CONECT 66 65 150 CONECT 67 58 65 68 151 CONECT 68 67 152 CONECT 69 71 4 70 153 CONECT 70 69 154 CONECT 71 72 73 69 155 CONECT 72 71 156 CONECT 73 2 71 74 157 CONECT 74 73 158 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 4 CONECT 80 6 CONECT 81 7 CONECT 82 9 CONECT 83 10 CONECT 84 10 CONECT 85 11 CONECT 86 11 CONECT 87 13 CONECT 88 13 CONECT 89 13 CONECT 90 14 CONECT 91 15 CONECT 92 15 CONECT 93 16 CONECT 94 16 CONECT 95 18 CONECT 96 18 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 20 CONECT 101 21 CONECT 102 23 CONECT 103 24 CONECT 104 24 CONECT 105 26 CONECT 106 26 CONECT 107 26 CONECT 108 27 CONECT 109 28 CONECT 110 28 CONECT 111 29 CONECT 112 29 CONECT 113 34 CONECT 114 36 CONECT 115 37 CONECT 116 37 CONECT 117 38 CONECT 118 39 CONECT 119 40 CONECT 120 41 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 45 CONECT 125 45 CONECT 126 46 CONECT 127 46 CONECT 128 48 CONECT 129 48 CONECT 130 48 CONECT 131 50 CONECT 132 50 CONECT 133 50 CONECT 134 51 CONECT 135 51 CONECT 136 51 CONECT 137 53 CONECT 138 53 CONECT 139 54 CONECT 140 55 CONECT 141 56 CONECT 142 58 CONECT 143 60 CONECT 144 61 CONECT 145 61 CONECT 146 62 CONECT 147 63 CONECT 148 64 CONECT 149 65 CONECT 150 66 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 70 CONECT 155 71 CONECT 156 72 CONECT 157 73 CONECT 158 74 MASTER 0 0 0 0 0 0 0 0 158 0 332 0 END 3D PDB for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)SMILES for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)InChI=1S/C52H84O22/c1-22-31(56)34(59)37(62)42(68-22)73-41-40(72-43-38(63)35(60)32(57)26(19-53)69-43)25(55)21-67-45(41)71-30-11-12-49(5)28(47(30,2)3)10-13-51(7)29(49)9-8-23-24-18-48(4,66)14-16-52(24,17-15-50(23,51)6)46(65)74-44-39(64)36(61)33(58)27(20-54)70-44/h8,22,24-45,53-64,66H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1 Structure for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+)
3D Structure for NP0039840 (3-[(O-beta-D-glucopyranosyl-(1-3)-O-[alpha-L-rhamnopyranosyl-(1-2)]-alpha+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H84O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1061.2220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1060.54542 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2-hydroxy-10-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H84O22/c1-22-31(56)34(59)37(62)42(68-22)73-41-40(72-43-38(63)35(60)32(57)26(19-53)69-43)25(55)21-67-45(41)71-30-11-12-49(5)28(47(30,2)3)10-13-51(7)29(49)9-8-23-24-18-48(4,66)14-16-52(24,17-15-50(23,51)6)46(65)74-44-39(64)36(61)33(58)27(20-54)70-44/h8,22,24-45,53-64,66H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SCOROSQEOYYSGU-OVPWTZMUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 50906121 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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