Showing NP-Card for Clematibetoside C (NP0025709)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:45:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025709 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Clematibetoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Clematibetoside C is found in Caulophyllum robustum, Caulophyllum thalictroides L. Michx. , Clematis tibetana KUNTZ and Clematis tibetana KUNTZ . It was first documented in 2001 (Kawata, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025709 (Clematibetoside C)
Mrv1652306192119453D
161169 0 0 0 0 999 V2000
0.5873 -3.4546 -7.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -1.9836 -7.8170 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.1914 1.1557 3.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.2773 -3.9049 7.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 -2.5181 5.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -1.8414 6.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -0.8034 5.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 -0.6653 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9909 -2.1407 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2332 0.9942 3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0581 2.6621 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 1.7935 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 0.4338 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0271 3.6571 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9712 0.5939 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
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29 30 1 0 0 0 0
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20 18 1 1 0 0 0
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16 17 1 0 0 0 0
7 8 1 0 0 0 0
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43121 1 1 0 0 0
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46124 1 0 0 0 0
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9 85 1 0 0 0 0
M END
3D MOL for NP0025709 (Clematibetoside C)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
0.5873 -3.4546 -7.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -1.9836 -7.8170 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0724 -1.2147 -6.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 0.1893 -7.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6109 0.8825 -6.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 0.7135 -6.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6588 0.6056 -4.9292 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2825 -0.7477 -4.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -0.8186 -2.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 0.6818 -4.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5572 1.8919 -5.5609 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9850 1.9071 -5.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5438 2.7812 -4.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 2.4923 -3.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8259 2.8262 -2.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 2.7228 -1.4670 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.4179 3.4533 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 3.5289 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2481 5.5308 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 4.3659 -2.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2564 4.8221 -3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 3.1857 -2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0636 -1.5635 2.9675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5485 -1.6420 3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -2.9632 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -4.0080 3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 -3.6380 4.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1073 -5.4288 5.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7538 -8.1673 6.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2834 -7.1349 7.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.8266 -5.7241 7.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5111 -4.7831 8.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 -2.0950 4.3082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9166 -1.7975 5.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -1.7207 3.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2773 -3.9049 7.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
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69155 1 0
9 85 1 0
M END
3D SDF for NP0025709 (Clematibetoside C)
Mrv1652306192119453D
161169 0 0 0 0 999 V2000
0.5873 -3.4546 -7.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -1.9836 -7.8170 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0724 -1.2147 -6.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 0.1893 -7.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6109 0.8825 -6.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 0.7135 -6.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6588 0.6056 -4.9292 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0906 0.6818 -4.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5572 1.8919 -5.5609 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.5438 2.7812 -4.5304 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1981 2.4923 -3.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8259 2.8262 -2.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 2.7228 -1.4670 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2481 5.5308 -2.2042 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8875 4.3659 -2.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0208 3.9518 -4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3762 -9.4308 6.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 -7.1349 7.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7253 -7.1943 7.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 -5.7241 7.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5111 -4.7831 8.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 -2.0950 4.3082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9166 -1.7975 5.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -1.7207 3.1773 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3913 -2.4570 3.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -1.3073 4.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8508 0.1876 4.6378 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1914 1.1557 3.5107 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2687 1.0483 2.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.3335 1.5021 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6119 0.6829 -7.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.5381 -0.1201 -7.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2933 0.2073 -9.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -1.6301 -7.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9231 5.1365 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7551 4.0122 -4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 5.6695 -4.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 3.5003 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 2.3292 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3769 -0.8034 5.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0082 1.7935 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 0.4338 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 1.9925 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 3.6571 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 3.8797 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 4.3488 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 5.3335 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 0.5939 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 1.9758 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 1.4662 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8682 -0.5549 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9507 0.3257 -3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0077 -0.1107 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 1.0759 -7.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 3.1130 -7.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 2.8495 -6.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 2.5651 -8.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 1.7515 -7.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 0.7577 -5.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 0.1307 -7.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 -0.4667 -9.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -1.9082 -6.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -3.2375 -8.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 6 0 0 0
36 37 1 0 0 0 0
35 36 1 0 0 0 0
54 55 1 1 0 0 0
35 34 1 0 0 0 0
23 25 1 0 0 0 0
32 33 1 1 0 0 0
56 57 1 6 0 0 0
36 47 1 0 0 0 0
49 50 1 0 0 0 0
32 31 1 0 0 0 0
27103 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
31 54 1 0 0 0 0
47 51 1 0 0 0 0
32 34 1 0 0 0 0
32 51 1 0 0 0 0
31 30 1 0 0 0 0
54 56 1 0 0 0 0
45 43 1 0 0 0 0
47 49 1 6 0 0 0
72 70 1 0 0 0 0
72 74 1 0 0 0 0
74 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 70 1 0 0 0 0
2 1 1 0 0 0 0
4 5 1 0 0 0 0
72 73 1 0 0 0 0
43 41 1 0 0 0 0
47 48 1 0 0 0 0
18 19 2 0 0 0 0
28 56 1 0 0 0 0
18 17 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
28 27 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 20 1 0 0 0 0
27 20 1 0 0 0 0
41 42 1 0 0 0 0
62 60 1 0 0 0 0
62 64 1 0 0 0 0
64 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 60 1 0 0 0 0
14 13 1 0 0 0 0
64 65 1 0 0 0 0
62 63 1 0 0 0 0
43 44 1 0 0 0 0
13 12 1 0 0 0 0
45 46 1 0 0 0 0
45 38 1 0 0 0 0
28 29 2 0 0 0 0
27 26 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
68 6 1 0 0 0 0
68 66 1 0 0 0 0
66 11 1 0 0 0 0
11 10 1 0 0 0 0
10 7 1 0 0 0 0
7 6 1 0 0 0 0
11 12 1 0 0 0 0
66 67 1 0 0 0 0
68 69 1 0 0 0 0
29 30 1 0 0 0 0
8 9 1 0 0 0 0
20 18 1 1 0 0 0
38 37 1 0 0 0 0
70 71 1 0 0 0 0
74 75 1 0 0 0 0
60 61 1 0 0 0 0
16 17 1 0 0 0 0
7 8 1 0 0 0 0
6 5 1 0 0 0 0
42120 1 0 0 0 0
38116 1 1 0 0 0
41119 1 6 0 0 0
43121 1 1 0 0 0
44122 1 0 0 0 0
45123 1 6 0 0 0
46124 1 0 0 0 0
40117 1 0 0 0 0
40118 1 0 0 0 0
35113 1 0 0 0 0
35114 1 0 0 0 0
36115 1 6 0 0 0
34111 1 0 0 0 0
34112 1 0 0 0 0
51131 1 1 0 0 0
52132 1 0 0 0 0
52133 1 0 0 0 0
53134 1 0 0 0 0
53135 1 0 0 0 0
31107 1 6 0 0 0
29104 1 0 0 0 0
30105 1 0 0 0 0
30106 1 0 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
33110 1 0 0 0 0
49128 1 0 0 0 0
49129 1 0 0 0 0
48125 1 0 0 0 0
48126 1 0 0 0 0
48127 1 0 0 0 0
58142 1 0 0 0 0
58143 1 0 0 0 0
59144 1 0 0 0 0
59145 1 0 0 0 0
21 91 1 0 0 0 0
21 92 1 0 0 0 0
22 93 1 0 0 0 0
22 94 1 0 0 0 0
26101 1 0 0 0 0
26102 1 0 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
24 97 1 0 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
55138 1 0 0 0 0
25 98 1 0 0 0 0
25 99 1 0 0 0 0
25100 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
50130 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
73159 1 0 0 0 0
75161 1 0 0 0 0
71157 1 0 0 0 0
70156 1 6 0 0 0
2 79 1 6 0 0 0
4 80 1 6 0 0 0
74160 1 1 0 0 0
72158 1 1 0 0 0
61147 1 0 0 0 0
60146 1 6 0 0 0
14 89 1 1 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
16 90 1 1 0 0 0
64150 1 6 0 0 0
65151 1 0 0 0 0
62148 1 1 0 0 0
63149 1 0 0 0 0
6 81 1 6 0 0 0
11 86 1 1 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
7 82 1 1 0 0 0
66152 1 6 0 0 0
67153 1 0 0 0 0
68154 1 1 0 0 0
69155 1 0 0 0 0
9 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025709
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,49+,50+,51-,52-,53+/m1/s1
> <INCHI_KEY>
UEHILKCNLIKLEV-FTLJMIKDSA-N
> <FORMULA>
C53H86O22
> <MOLECULAR_WEIGHT>
1075.249
> <EXACT_MASS>
1074.561074409
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
112.79183577185836
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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>
0.71
> <JCHEM_LOGP>
-0.5892678450000011
> <ALOGPS_LOGS>
-3.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.092625379159955
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673329139231628
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672684479911136
> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003
> <JCHEM_REFRACTIVITY>
257.5641000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.62e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025709 (Clematibetoside C)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
0.5873 -3.4546 -7.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -1.9836 -7.8170 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0724 -1.2147 -6.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1545 0.1893 -7.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6109 0.8825 -6.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 0.7135 -6.3325 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6588 0.6056 -4.9292 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2825 -0.7477 -4.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -0.8186 -2.9541 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 0.6818 -4.9790 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5572 1.8919 -5.5609 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9850 1.9071 -5.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5438 2.7812 -4.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1981 2.4923 -3.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8259 2.8262 -2.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 2.7228 -1.4670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9892 2.9997 -1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 3.4533 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 3.5289 0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 3.8959 -0.5900 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0581 5.1442 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 5.5308 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 4.3659 -2.9837 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0208 3.9518 -4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 4.8221 -3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 3.1857 -2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1756 2.7371 -1.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0403 1.6171 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 0.4539 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 -0.6515 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 -0.4673 1.8441 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0636 -1.5635 2.9675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5485 -1.6420 3.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 -2.9632 2.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6476 -4.0080 3.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 -3.6380 4.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5768 -4.1188 5.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1073 -5.4288 5.8335 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4833 -6.4113 5.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 -7.7127 5.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7538 -8.1673 6.6881 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3762 -9.4308 6.9276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2834 -7.1349 7.6869 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7253 -7.1943 7.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 -5.7241 7.3217 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5111 -4.7831 8.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1807 -2.0950 4.3082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9166 -1.7975 5.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -1.7207 3.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3913 -2.4570 3.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -1.3073 4.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8508 0.1876 4.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 1.1557 3.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 1.0483 2.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1206 1.6089 2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8534 1.9096 1.0068 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3335 1.5021 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 3.4495 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2987 4.3011 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 1.3189 -0.8763 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5052 1.2397 0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1117 0.8880 -1.1566 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3099 -0.4816 -0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4966 1.0541 -2.6267 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8940 0.7687 -2.7612 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 1.9309 -7.0337 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6100 3.1140 -7.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6026 1.9145 -7.0994 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1986 1.8717 -8.4778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 0.6829 -7.0154 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0498 0.5402 -5.6487 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 -0.1201 -7.9231 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2933 0.2073 -9.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -1.6301 -7.7204 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0953 -2.3154 -8.7264 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4866 -3.6704 -7.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0871 -4.1144 -8.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 -3.7018 -6.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4632 -1.7973 -8.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2282 0.3995 -8.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2466 -0.2017 -6.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 1.4049 -4.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 -0.8972 -4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7526 -1.5669 -4.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 -1.7597 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1410 2.7710 -5.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6305 2.7274 -4.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2442 3.8051 -4.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8101 3.1843 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 3.5021 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 4.9903 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 6.0027 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 5.9007 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0563 6.3746 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1122 4.7906 -4.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 3.1359 -4.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9767 3.6119 -3.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 5.1365 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7551 4.0122 -4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 5.6695 -4.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 3.5003 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 2.3292 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 2.3262 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 0.2971 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -1.5885 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -0.7274 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 -0.7077 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8722 -0.7660 3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7039 -2.4921 4.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2398 -1.7899 2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6021 -3.3348 1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -2.9008 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 -4.2270 4.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8612 -4.9495 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7452 -4.1668 3.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1898 -5.3994 5.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -8.4094 4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 -7.7257 5.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 -8.2816 6.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3006 -9.2195 7.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9771 -7.3938 8.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 -6.4175 8.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 -5.6260 7.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 -3.9049 7.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7225 -2.5181 5.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -1.8414 6.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -0.8034 5.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4455 -0.6653 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7911 -1.9302 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 -2.1407 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 -1.7553 5.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 0.3626 5.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1272 0.4624 5.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 0.9942 3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 2.1718 3.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8539 1.5175 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5469 1.1186 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 2.6621 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 1.7935 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4633 0.4338 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7271 1.9925 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0271 3.6571 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 3.8797 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0468 4.3488 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0715 5.3335 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 0.5939 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 1.9758 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 1.4662 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8682 -0.5549 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9507 0.3257 -3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0077 -0.1107 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 1.0759 -7.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 3.1130 -7.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 2.8495 -6.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7295 2.5651 -8.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 1.7515 -7.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 0.7577 -5.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5861 0.1307 -7.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7931 -0.4667 -9.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -1.9082 -6.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -3.2375 -8.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
23 24 1 6
36 37 1 0
35 36 1 0
54 55 1 1
35 34 1 0
23 25 1 0
32 33 1 1
56 57 1 6
36 47 1 0
49 50 1 0
32 31 1 0
27103 1 6
51 52 1 0
52 53 1 0
53 54 1 0
31 54 1 0
47 51 1 0
32 34 1 0
32 51 1 0
31 30 1 0
54 56 1 0
45 43 1 0
47 49 1 6
72 70 1 0
72 74 1 0
74 2 1 0
2 3 1 0
3 4 1 0
4 70 1 0
2 1 1 0
4 5 1 0
72 73 1 0
43 41 1 0
47 48 1 0
18 19 2 0
28 56 1 0
18 17 1 0
41 40 1 0
40 39 1 0
39 38 1 0
28 27 1 0
56 58 1 0
58 59 1 0
59 20 1 0
27 20 1 0
41 42 1 0
62 60 1 0
62 64 1 0
64 14 1 0
14 15 1 0
15 16 1 0
16 60 1 0
14 13 1 0
64 65 1 0
62 63 1 0
43 44 1 0
13 12 1 0
45 46 1 0
45 38 1 0
28 29 2 0
27 26 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 26 1 0
68 6 1 0
68 66 1 0
66 11 1 0
11 10 1 0
10 7 1 0
7 6 1 0
11 12 1 0
66 67 1 0
68 69 1 0
29 30 1 0
8 9 1 0
20 18 1 1
38 37 1 0
70 71 1 0
74 75 1 0
60 61 1 0
16 17 1 0
7 8 1 0
6 5 1 0
42120 1 0
38116 1 1
41119 1 6
43121 1 1
44122 1 0
45123 1 6
46124 1 0
40117 1 0
40118 1 0
35113 1 0
35114 1 0
36115 1 6
34111 1 0
34112 1 0
51131 1 1
52132 1 0
52133 1 0
53134 1 0
53135 1 0
31107 1 6
29104 1 0
30105 1 0
30106 1 0
33108 1 0
33109 1 0
33110 1 0
49128 1 0
49129 1 0
48125 1 0
48126 1 0
48127 1 0
58142 1 0
58143 1 0
59144 1 0
59145 1 0
21 91 1 0
21 92 1 0
22 93 1 0
22 94 1 0
26101 1 0
26102 1 0
24 95 1 0
24 96 1 0
24 97 1 0
55136 1 0
55137 1 0
55138 1 0
25 98 1 0
25 99 1 0
25100 1 0
57139 1 0
57140 1 0
57141 1 0
50130 1 0
1 76 1 0
1 77 1 0
1 78 1 0
73159 1 0
75161 1 0
71157 1 0
70156 1 6
2 79 1 6
4 80 1 6
74160 1 1
72158 1 1
61147 1 0
60146 1 6
14 89 1 1
13 87 1 0
13 88 1 0
16 90 1 1
64150 1 6
65151 1 0
62148 1 1
63149 1 0
6 81 1 6
11 86 1 1
8 83 1 0
8 84 1 0
7 82 1 1
66152 1 6
67153 1 0
68154 1 1
69155 1 0
9 85 1 0
M END
PDB for NP0025709 (Clematibetoside C)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 0.587 -3.455 -7.500 0.00 0.00 C+0 HETATM 2 C UNK 0 0.838 -1.984 -7.817 0.00 0.00 C+0 HETATM 3 O UNK 0 0.072 -1.215 -6.883 0.00 0.00 O+0 HETATM 4 C UNK 0 0.155 0.189 -7.158 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.611 0.883 -6.162 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.028 0.714 -6.332 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.659 0.606 -4.929 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.283 -0.748 -4.302 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.747 -0.819 -2.954 0.00 0.00 O+0 HETATM 10 O UNK 0 -4.091 0.682 -4.979 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.557 1.892 -5.561 0.00 0.00 C+0 HETATM 12 O UNK 0 -5.985 1.907 -5.517 0.00 0.00 O+0 HETATM 13 C UNK 0 -6.544 2.781 -4.530 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.198 2.492 -3.054 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.826 2.826 -2.827 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.402 2.723 -1.467 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.989 3.000 -1.496 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.418 3.453 -0.352 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.033 3.529 0.704 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.951 3.896 -0.590 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.058 5.144 -1.513 0.00 0.00 C+0 HETATM 22 C UNK 0 0.248 5.531 -2.204 0.00 0.00 C+0 HETATM 23 C UNK 0 0.888 4.366 -2.984 0.00 0.00 C+0 HETATM 24 C UNK 0 0.021 3.952 -4.188 0.00 0.00 C+0 HETATM 25 C UNK 0 2.256 4.822 -3.527 0.00 0.00 C+0 HETATM 26 C UNK 0 1.103 3.186 -2.013 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.176 2.737 -1.278 0.00 0.00 C+0 HETATM 28 C UNK 0 0.040 1.617 -0.259 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.618 0.454 -0.417 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.706 -0.652 0.591 0.00 0.00 C+0 HETATM 31 C UNK 0 0.181 -0.467 1.844 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.064 -1.563 2.967 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.549 -1.642 3.425 0.00 0.00 C+0 HETATM 34 C UNK 0 0.263 -2.963 2.351 0.00 0.00 C+0 HETATM 35 C UNK 0 0.648 -4.008 3.384 0.00 0.00 C+0 HETATM 36 C UNK 0 1.865 -3.638 4.248 0.00 0.00 C+0 HETATM 37 O UNK 0 1.577 -4.119 5.579 0.00 0.00 O+0 HETATM 38 C UNK 0 2.107 -5.429 5.833 0.00 0.00 C+0 HETATM 39 O UNK 0 1.483 -6.411 5.011 0.00 0.00 O+0 HETATM 40 C UNK 0 2.020 -7.713 5.251 0.00 0.00 C+0 HETATM 41 C UNK 0 1.754 -8.167 6.688 0.00 0.00 C+0 HETATM 42 O UNK 0 2.376 -9.431 6.928 0.00 0.00 O+0 HETATM 43 C UNK 0 2.283 -7.135 7.687 0.00 0.00 C+0 HETATM 44 O UNK 0 3.725 -7.194 7.691 0.00 0.00 O+0 HETATM 45 C UNK 0 1.827 -5.724 7.322 0.00 0.00 C+0 HETATM 46 O UNK 0 2.511 -4.783 8.167 0.00 0.00 O+0 HETATM 47 C UNK 0 2.181 -2.095 4.308 0.00 0.00 C+0 HETATM 48 C UNK 0 2.917 -1.798 5.648 0.00 0.00 C+0 HETATM 49 C UNK 0 3.174 -1.721 3.177 0.00 0.00 C+0 HETATM 50 O UNK 0 4.391 -2.457 3.304 0.00 0.00 O+0 HETATM 51 C UNK 0 0.810 -1.307 4.254 0.00 0.00 C+0 HETATM 52 C UNK 0 0.851 0.188 4.638 0.00 0.00 C+0 HETATM 53 C UNK 0 1.191 1.156 3.511 0.00 0.00 C+0 HETATM 54 C UNK 0 0.269 1.048 2.269 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.121 1.609 2.668 0.00 0.00 C+0 HETATM 56 C UNK 0 0.853 1.910 1.007 0.00 0.00 C+0 HETATM 57 C UNK 0 2.333 1.502 0.704 0.00 0.00 C+0 HETATM 58 C UNK 0 0.881 3.450 1.271 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.299 4.301 0.769 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.671 1.319 -0.876 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.505 1.240 0.555 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.112 0.888 -1.157 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.310 -0.482 -0.763 0.00 0.00 O+0 HETATM 64 C UNK 0 -6.497 1.054 -2.627 0.00 0.00 C+0 HETATM 65 O UNK 0 -7.894 0.769 -2.761 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.130 1.931 -7.034 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.610 3.114 -7.694 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.603 1.915 -7.099 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.199 1.872 -8.478 0.00 0.00 O+0 HETATM 70 C UNK 0 1.612 0.683 -7.015 0.00 0.00 C+0 HETATM 71 O UNK 0 2.050 0.540 -5.649 0.00 0.00 O+0 HETATM 72 C UNK 0 2.538 -0.120 -7.923 0.00 0.00 C+0 HETATM 73 O UNK 0 2.293 0.207 -9.299 0.00 0.00 O+0 HETATM 74 C UNK 0 2.335 -1.630 -7.720 0.00 0.00 C+0 HETATM 75 O UNK 0 3.095 -2.315 -8.726 0.00 0.00 O+0 HETATM 76 H UNK 0 -0.487 -3.670 -7.525 0.00 0.00 H+0 HETATM 77 H UNK 0 1.087 -4.114 -8.215 0.00 0.00 H+0 HETATM 78 H UNK 0 0.934 -3.702 -6.491 0.00 0.00 H+0 HETATM 79 H UNK 0 0.463 -1.797 -8.832 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.228 0.400 -8.162 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.247 -0.202 -6.900 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.296 1.405 -4.270 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.199 -0.897 -4.286 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.753 -1.567 -4.857 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.742 -1.760 -2.707 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.141 2.771 -5.055 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.630 2.727 -4.658 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.244 3.805 -4.786 0.00 0.00 H+0 HETATM 89 H UNK 0 -6.810 3.184 -2.459 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.915 3.502 -0.889 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.817 4.990 -2.291 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.427 6.003 -0.935 0.00 0.00 H+0 HETATM 93 H UNK 0 0.953 5.901 -1.448 0.00 0.00 H+0 HETATM 94 H UNK 0 0.056 6.375 -2.879 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.112 4.791 -4.880 0.00 0.00 H+0 HETATM 96 H UNK 0 0.494 3.136 -4.745 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.977 3.612 -3.897 0.00 0.00 H+0 HETATM 98 H UNK 0 2.923 5.136 -2.716 0.00 0.00 H+0 HETATM 99 H UNK 0 2.755 4.012 -4.071 0.00 0.00 H+0 HETATM 100 H UNK 0 2.147 5.670 -4.213 0.00 0.00 H+0 HETATM 101 H UNK 0 1.866 3.500 -1.298 0.00 0.00 H+0 HETATM 102 H UNK 0 1.528 2.329 -2.554 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.810 2.326 -2.074 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.224 0.297 -1.308 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.444 -1.589 0.086 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.761 -0.727 0.869 0.00 0.00 H+0 HETATM 107 H UNK 0 1.186 -0.708 1.493 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.872 -0.766 3.984 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.704 -2.492 4.101 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.240 -1.790 2.592 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.602 -3.335 1.786 0.00 0.00 H+0 HETATM 112 H UNK 0 1.068 -2.901 1.612 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.219 -4.227 4.021 0.00 0.00 H+0 HETATM 114 H UNK 0 0.861 -4.949 2.862 0.00 0.00 H+0 HETATM 115 H UNK 0 2.745 -4.167 3.862 0.00 0.00 H+0 HETATM 116 H UNK 0 3.190 -5.399 5.650 0.00 0.00 H+0 HETATM 117 H UNK 0 1.545 -8.409 4.552 0.00 0.00 H+0 HETATM 118 H UNK 0 3.091 -7.726 5.013 0.00 0.00 H+0 HETATM 119 H UNK 0 0.673 -8.282 6.832 0.00 0.00 H+0 HETATM 120 H UNK 0 3.301 -9.220 7.176 0.00 0.00 H+0 HETATM 121 H UNK 0 1.977 -7.394 8.707 0.00 0.00 H+0 HETATM 122 H UNK 0 3.999 -6.418 8.225 0.00 0.00 H+0 HETATM 123 H UNK 0 0.752 -5.626 7.519 0.00 0.00 H+0 HETATM 124 H UNK 0 2.277 -3.905 7.803 0.00 0.00 H+0 HETATM 125 H UNK 0 3.723 -2.518 5.831 0.00 0.00 H+0 HETATM 126 H UNK 0 2.233 -1.841 6.503 0.00 0.00 H+0 HETATM 127 H UNK 0 3.377 -0.803 5.644 0.00 0.00 H+0 HETATM 128 H UNK 0 3.446 -0.665 3.225 0.00 0.00 H+0 HETATM 129 H UNK 0 2.791 -1.930 2.181 0.00 0.00 H+0 HETATM 130 H UNK 0 4.991 -2.141 2.606 0.00 0.00 H+0 HETATM 131 H UNK 0 0.250 -1.755 5.092 0.00 0.00 H+0 HETATM 132 H UNK 0 1.542 0.363 5.468 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.127 0.462 5.051 0.00 0.00 H+0 HETATM 134 H UNK 0 2.233 0.994 3.242 0.00 0.00 H+0 HETATM 135 H UNK 0 1.152 2.172 3.921 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.854 1.518 1.866 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.547 1.119 3.540 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.058 2.662 2.953 0.00 0.00 H+0 HETATM 139 H UNK 0 3.008 1.794 1.515 0.00 0.00 H+0 HETATM 140 H UNK 0 2.463 0.434 0.518 0.00 0.00 H+0 HETATM 141 H UNK 0 2.727 1.992 -0.190 0.00 0.00 H+0 HETATM 142 H UNK 0 1.027 3.657 2.337 0.00 0.00 H+0 HETATM 143 H UNK 0 1.781 3.880 0.810 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.047 4.349 1.566 0.00 0.00 H+0 HETATM 145 H UNK 0 0.072 5.333 0.709 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.971 0.594 -1.298 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.926 1.976 0.845 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.801 1.466 -0.527 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.868 -0.555 0.108 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.951 0.326 -3.234 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.008 -0.111 -2.346 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.541 1.076 -7.585 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.576 3.113 -7.539 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.189 2.849 -6.700 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.729 2.565 -8.920 0.00 0.00 H+0 HETATM 156 H UNK 0 1.655 1.752 -7.255 0.00 0.00 H+0 HETATM 157 H UNK 0 1.261 0.758 -5.113 0.00 0.00 H+0 HETATM 158 H UNK 0 3.586 0.131 -7.721 0.00 0.00 H+0 HETATM 159 H UNK 0 2.793 -0.467 -9.805 0.00 0.00 H+0 HETATM 160 H UNK 0 2.728 -1.908 -6.734 0.00 0.00 H+0 HETATM 161 H UNK 0 3.199 -3.237 -8.430 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 74 3 1 79 CONECT 3 2 4 CONECT 4 3 70 5 80 CONECT 5 4 6 CONECT 6 68 7 5 81 CONECT 7 10 6 8 82 CONECT 8 9 7 83 84 CONECT 9 8 85 CONECT 10 11 7 CONECT 11 66 10 12 86 CONECT 12 13 11 CONECT 13 14 12 87 88 CONECT 14 64 15 13 89 CONECT 15 14 16 CONECT 16 15 60 17 90 CONECT 17 18 16 CONECT 18 19 17 20 CONECT 19 18 CONECT 20 59 27 21 18 CONECT 21 20 22 91 92 CONECT 22 21 23 93 94 CONECT 23 24 25 22 26 CONECT 24 23 95 96 97 CONECT 25 23 98 99 100 CONECT 26 27 23 101 102 CONECT 27 103 28 20 26 CONECT 28 56 27 29 CONECT 29 28 30 104 CONECT 30 31 29 105 106 CONECT 31 32 54 30 107 CONECT 32 33 31 34 51 CONECT 33 32 108 109 110 CONECT 34 35 32 111 112 CONECT 35 36 34 113 114 CONECT 36 37 35 47 115 CONECT 37 36 38 CONECT 38 39 45 37 116 CONECT 39 40 38 CONECT 40 41 39 117 118 CONECT 41 43 40 42 119 CONECT 42 41 120 CONECT 43 45 41 44 121 CONECT 44 43 122 CONECT 45 43 46 38 123 CONECT 46 45 124 CONECT 47 36 51 49 48 CONECT 48 47 125 126 127 CONECT 49 50 47 128 129 CONECT 50 49 130 CONECT 51 52 47 32 131 CONECT 52 51 53 132 133 CONECT 53 52 54 134 135 CONECT 54 55 53 31 56 CONECT 55 54 136 137 138 CONECT 56 57 54 28 58 CONECT 57 56 139 140 141 CONECT 58 56 59 142 143 CONECT 59 58 20 144 145 CONECT 60 62 16 61 146 CONECT 61 60 147 CONECT 62 60 64 63 148 CONECT 63 62 149 CONECT 64 62 14 65 150 CONECT 65 64 151 CONECT 66 68 11 67 152 CONECT 67 66 153 CONECT 68 6 66 69 154 CONECT 69 68 155 CONECT 70 72 4 71 156 CONECT 71 70 157 CONECT 72 70 74 73 158 CONECT 73 72 159 CONECT 74 72 2 75 160 CONECT 75 74 161 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 8 CONECT 84 8 CONECT 85 9 CONECT 86 11 CONECT 87 13 CONECT 88 13 CONECT 89 14 CONECT 90 16 CONECT 91 21 CONECT 92 21 CONECT 93 22 CONECT 94 22 CONECT 95 24 CONECT 96 24 CONECT 97 24 CONECT 98 25 CONECT 99 25 CONECT 100 25 CONECT 101 26 CONECT 102 26 CONECT 103 27 CONECT 104 29 CONECT 105 30 CONECT 106 30 CONECT 107 31 CONECT 108 33 CONECT 109 33 CONECT 110 33 CONECT 111 34 CONECT 112 34 CONECT 113 35 CONECT 114 35 CONECT 115 36 CONECT 116 38 CONECT 117 40 CONECT 118 40 CONECT 119 41 CONECT 120 42 CONECT 121 43 CONECT 122 44 CONECT 123 45 CONECT 124 46 CONECT 125 48 CONECT 126 48 CONECT 127 48 CONECT 128 49 CONECT 129 49 CONECT 130 50 CONECT 131 51 CONECT 132 52 CONECT 133 52 CONECT 134 53 CONECT 135 53 CONECT 136 55 CONECT 137 55 CONECT 138 55 CONECT 139 57 CONECT 140 57 CONECT 141 57 CONECT 142 58 CONECT 143 58 CONECT 144 59 CONECT 145 59 CONECT 146 60 CONECT 147 61 CONECT 148 62 CONECT 149 63 CONECT 150 64 CONECT 151 65 CONECT 152 66 CONECT 153 67 CONECT 154 68 CONECT 155 69 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 MASTER 0 0 0 0 0 0 0 0 161 0 338 0 END SMILES for NP0025709 (Clematibetoside C)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0025709 (Clematibetoside C)InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,49+,50+,51-,52-,53+/m1/s1 3D Structure for NP0025709 (Clematibetoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H86O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1075.2490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1074.56107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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 | (2R,3S,4R,5R,6S)-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-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([H])([H])[C@]2([H])O[C@]([H])(OC(=O)[C@@]34C([H])([H])C([H])([H])[C@@]5(C(=C([H])C([H])([H])[C@]6([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]8([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@@]7([H])C([H])([H])C([H])([H])[C@@]56C([H])([H])[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36-,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,49+,50+,51-,52-,53+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UEHILKCNLIKLEV-FTLJMIKDSA-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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