Showing NP-Card for kinmoonoside C (NP0029336)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:59:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:56:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029336 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | kinmoonoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | kinmoonoside C is found in Acacia concinna. kinmoonoside C was first documented in 2000 (Tezuka, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029336 (kinmoonoside C)
Mrv1652306192122593D
248259 0 0 0 0 999 V2000
5.5529 8.0425 4.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 8.7933 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6577 9.1170 2.3117 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.9361 8.4938 1.7046 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1234 6.9770 1.8792 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.2462 5.4489 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4870 5.4742 -0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3684 4.4507 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1115 4.6609 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 4.2809 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 4.4264 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 3.7194 -0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9650 2.3750 0.7358 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6471 1.5421 0.6715 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7144 0.5263 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 -0.6900 1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6301 1.1800 5.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
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36154 1 6 0 0 0
47164 1 1 0 0 0
M END
3D MOL for NP0029336 (kinmoonoside C)
RDKit 3D
248259 0 0 0 0 0 0 0 0999 V2000
5.5529 8.0425 4.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 8.7933 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6577 9.1170 2.3117 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7043 10.6417 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5211 8.6535 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9361 8.4938 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1234 6.9770 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0893 6.1384 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2462 5.4489 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4870 5.4742 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3684 4.4507 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1115 4.6609 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 4.2809 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 4.4264 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 3.7194 -0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9650 2.3750 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 1.5421 0.6715 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7144 0.5263 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 -0.6900 1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0409 0.3547 4.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6301 1.1800 5.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 0.5405 6.5796 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1544 1.4213 7.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.0304 1.7847 -3.5922 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.5305 -2.9772 -0.6789 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.9845 -6.4134 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3959 2.4321 0.8635 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7266 4.5898 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.7548 10.9058 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.1273 6.7148 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0029336 (kinmoonoside C)
Mrv1652306192122593D
248259 0 0 0 0 999 V2000
5.5529 8.0425 4.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 8.7933 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6577 9.1170 2.3117 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7043 10.6417 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5211 8.6535 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9361 8.4938 1.7046 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1234 6.9770 1.8792 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0893 6.1384 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2462 5.4489 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4870 5.4742 -0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3684 4.4507 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1115 4.6609 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 4.2809 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 4.4264 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 3.7194 -0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9650 2.3750 0.7358 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6471 1.5421 0.6715 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7144 0.5263 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 -0.6900 1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 1.1611 3.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 0.3547 4.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6301 1.1800 5.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 0.5405 6.5796 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1544 1.4213 7.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1247 0.7711 8.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2799 0.3229 6.8407 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.7679 -2.2557 -0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 -2.9772 -0.6789 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7971 -4.2788 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7548 10.9058 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 9.0786 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8151 8.9831 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9201 6.3792 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3588 4.0402 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1821 4.9856 -4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2131 1.4327 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5162 1.7048 -3.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8379 -0.2861 -4.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6225 -1.2528 -3.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3990 -1.2295 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7839 -2.7590 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8685 -6.2613 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7349 -6.2659 -4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2842 -4.6248 -4.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2595 -3.9895 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1637 -6.6580 -4.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0956 -6.8514 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2279 -5.0070 -2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6616 -6.3997 -4.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2749 -3.8055 -4.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5407 -3.2863 -4.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9382 -2.8359 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6337 -3.6107 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9270 -3.8395 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0190 -1.6216 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7648 -3.2830 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3944 -2.6646 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 -0.4707 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7211 -2.9033 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8576 -2.7399 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5480 -0.7921 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -2.0440 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5928 -1.9365 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 -1.9855 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4414 -0.7135 1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2616 2.2264 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 2.1790 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6565 0.9382 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2392 -0.3999 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3714 -0.9472 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4053 0.0396 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 1.0150 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
106104 1 0 0 0 0
104102 1 0 0 0 0
102 99 1 0 0 0 0
99 98 1 0 0 0 0
98 97 1 0 0 0 0
102103 1 0 0 0 0
104105 1 0 0 0 0
43 45 1 0 0 0 0
45 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 43 1 0 0 0 0
40 41 1 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119 17 1 0 0 0 0
62 17 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
70114 1 0 0 0 0
108111 1 0 0 0 0
71 73 1 0 0 0 0
71111 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
15 64 1 0 0 0 0
64 63 1 0 0 0 0
17 18 1 1 0 0 0
70 69 1 0 0 0 0
116117 1 6 0 0 0
114116 1 0 0 0 0
64 65 1 1 0 0 0
68 69 1 0 0 0 0
68 67 2 0 0 0 0
108109 1 1 0 0 0
63 62 1 0 0 0 0
67116 1 0 0 0 0
74 73 1 0 0 0 0
71 72 1 1 0 0 0
71 70 1 0 0 0 0
114115 1 1 0 0 0
111112 1 0 0 0 0
67 62 1 0 0 0 0
43 44 1 0 0 0 0
18 19 2 0 0 0 0
108 75 1 0 0 0 0
45 46 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
38 37 1 0 0 0 0
108110 1 0 0 0 0
106107 1 0 0 0 0
18 20 1 0 0 0 0
41 42 1 0 0 0 0
62178 1 1 0 0 0
70190 1 6 0 0 0
111234 1 6 0 0 0
100101 1 0 0 0 0
119120 1 0 0 0 0
85 87 1 0 0 0 0
15 14 1 0 0 0 0
87 89 1 0 0 0 0
64 66 1 0 0 0 0
89 82 1 0 0 0 0
14 12 1 0 0 0 0
82 83 1 0 0 0 0
12 9 1 0 0 0 0
83 84 1 0 0 0 0
9 8 2 0 0 0 0
84 85 1 0 0 0 0
8 7 1 0 0 0 0
9 10 1 0 0 0 0
82 81 1 0 0 0 0
7 6 1 0 0 0 0
49 58 1 0 0 0 0
6 3 1 0 0 0 0
58 56 1 0 0 0 0
3 2 1 0 0 0 0
56 54 1 0 0 0 0
2 1 2 3 0 0 0
54 51 1 0 0 0 0
3 5 1 6 0 0 0
51 50 1 0 0 0 0
3 4 1 0 0 0 0
50 49 1 0 0 0 0
10 11 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
58 59 1 0 0 0 0
89 90 1 0 0 0 0
52 53 1 0 0 0 0
87 88 1 0 0 0 0
77 95 1 0 0 0 0
95 93 1 0 0 0 0
21 30 1 0 0 0 0
30 28 1 0 0 0 0
28 26 1 0 0 0 0
26 23 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
93 91 1 0 0 0 0
24 25 1 0 0 0 0
91 79 1 0 0 0 0
79 78 1 0 0 0 0
78 77 1 0 0 0 0
91 92 1 0 0 0 0
93 94 1 0 0 0 0
95 96 1 0 0 0 0
60 47 1 0 0 0 0
47 36 1 0 0 0 0
36 34 1 0 0 0 0
34 33 1 0 0 0 0
33 32 1 0 0 0 0
32 60 1 0 0 0 0
32 31 1 0 0 0 0
34 35 1 0 0 0 0
36 37 1 0 0 0 0
47 48 1 0 0 0 0
80 81 1 0 0 0 0
97106 1 0 0 0 0
12 13 2 0 0 0 0
85 86 1 0 0 0 0
99100 1 0 0 0 0
97 96 1 0 0 0 0
79 80 1 0 0 0 0
77 76 1 0 0 0 0
51 52 1 0 0 0 0
49 48 1 0 0 0 0
23 24 1 0 0 0 0
21 20 1 0 0 0 0
60 61 1 0 0 0 0
86207 1 0 0 0 0
85206 1 1 0 0 0
82203 1 6 0 0 0
84204 1 0 0 0 0
84205 1 0 0 0 0
89210 1 6 0 0 0
90211 1 0 0 0 0
87208 1 1 0 0 0
88209 1 0 0 0 0
97217 1 1 0 0 0
102222 1 6 0 0 0
103223 1 0 0 0 0
104224 1 1 0 0 0
105225 1 0 0 0 0
106226 1 6 0 0 0
107227 1 0 0 0 0
100219 1 0 0 0 0
100220 1 0 0 0 0
99218 1 1 0 0 0
101221 1 0 0 0 0
77199 1 6 0 0 0
91212 1 1 0 0 0
92213 1 0 0 0 0
93214 1 6 0 0 0
94215 1 0 0 0 0
95216 1 1 0 0 0
80201 1 0 0 0 0
80202 1 0 0 0 0
79200 1 6 0 0 0
43160 1 6 0 0 0
45162 1 1 0 0 0
38155 1 1 0 0 0
40156 1 1 0 0 0
41157 1 0 0 0 0
41158 1 0 0 0 0
44161 1 0 0 0 0
46163 1 0 0 0 0
42159 1 0 0 0 0
49165 1 1 0 0 0
54170 1 6 0 0 0
55171 1 0 0 0 0
56172 1 1 0 0 0
57173 1 0 0 0 0
58174 1 6 0 0 0
59175 1 0 0 0 0
52167 1 0 0 0 0
52168 1 0 0 0 0
51166 1 1 0 0 0
53169 1 0 0 0 0
74196 1 0 0 0 0
74197 1 0 0 0 0
73194 1 0 0 0 0
73195 1 0 0 0 0
112235 1 0 0 0 0
112236 1 0 0 0 0
113237 1 0 0 0 0
113238 1 0 0 0 0
68187 1 0 0 0 0
69188 1 0 0 0 0
69189 1 0 0 0 0
109228 1 0 0 0 0
109229 1 0 0 0 0
109230 1 0 0 0 0
118245 1 0 0 0 0
118246 1 0 0 0 0
119247 1 1 0 0 0
16137 1 0 0 0 0
16138 1 0 0 0 0
15136 1 6 0 0 0
63179 1 0 0 0 0
63180 1 0 0 0 0
117242 1 0 0 0 0
117243 1 0 0 0 0
117244 1 0 0 0 0
65181 1 0 0 0 0
65182 1 0 0 0 0
65183 1 0 0 0 0
72191 1 0 0 0 0
72192 1 0 0 0 0
72193 1 0 0 0 0
115239 1 0 0 0 0
115240 1 0 0 0 0
115241 1 0 0 0 0
75198 1 6 0 0 0
110231 1 0 0 0 0
110232 1 0 0 0 0
110233 1 0 0 0 0
120248 1 0 0 0 0
66184 1 0 0 0 0
66185 1 0 0 0 0
66186 1 0 0 0 0
8132 1 0 0 0 0
7130 1 0 0 0 0
7131 1 0 0 0 0
10133 1 0 0 0 0
10134 1 0 0 0 0
6128 1 0 0 0 0
6129 1 0 0 0 0
2123 1 0 0 0 0
1121 1 0 0 0 0
1122 1 0 0 0 0
5127 1 0 0 0 0
4124 1 0 0 0 0
4125 1 0 0 0 0
4126 1 0 0 0 0
11135 1 0 0 0 0
21139 1 6 0 0 0
26144 1 1 0 0 0
27145 1 0 0 0 0
28146 1 6 0 0 0
29147 1 0 0 0 0
30148 1 6 0 0 0
24141 1 0 0 0 0
24142 1 0 0 0 0
23140 1 6 0 0 0
25143 1 0 0 0 0
61177 1 0 0 0 0
60176 1 1 0 0 0
34150 1 6 0 0 0
35151 1 0 0 0 0
35152 1 0 0 0 0
35153 1 0 0 0 0
32149 1 1 0 0 0
36154 1 6 0 0 0
47164 1 1 0 0 0
M END
> <DATABASE_ID>
NP0029336
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C(=C(\[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([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@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=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])O[C@]([H])(C([H])([H])O[C@@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[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@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H128O40/c1-11-76(7,105)18-12-13-32(24-81)65(103)114-45-23-80(73(104)120-72-64(54(96)49(91)38(27-84)112-72)119-70-60(102)62(117-68-58(100)52(94)47(89)36(25-82)109-68)61(31(2)108-70)116-67-57(99)50(92)39(28-85)111-67)34(21-74(45,3)4)33-14-15-42-77(8)19-17-44(75(5,6)41(77)16-20-78(42,9)79(33,10)22-43(80)87)115-71-63(118-69-59(101)53(95)48(90)37(26-83)110-69)55(97)51(93)40(113-71)30-107-66-56(98)46(88)35(86)29-106-66/h11,13-14,31,34-64,66-72,81-102,105H,1,12,15-30H2,2-10H3/b32-13+/t31-,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63+,64+,66+,67-,68-,69-,70-,71-,72-,76-,77-,78+,79+,80+/m0/s1
> <INCHI_KEY>
VMHSOXVWGGXLLL-MQOHEAHRSA-N
> <FORMULA>
C80H128O40
> <MOLECULAR_WEIGHT>
1729.864
> <EXACT_MASS>
1728.798188922
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
248
> <JCHEM_AVERAGE_POLARIZABILITY>
178.2646343776488
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <JCHEM_LOGP>
-4.996072464333331
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.993200529936084
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61140890841692
> <JCHEM_PKA_STRONGEST_BASIC>
-3.679266142617566
> <JCHEM_POLAR_SURFACE_AREA>
637.8800000000003
> <JCHEM_REFRACTIVITY>
400.3040999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029336 (kinmoonoside C)
RDKit 3D
248259 0 0 0 0 0 0 0 0999 V2000
5.5529 8.0425 4.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5080 8.7933 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6577 9.1170 2.3117 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7043 10.6417 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5211 8.6535 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9361 8.4938 1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1234 6.9770 1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0893 6.1384 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2462 5.4489 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4870 5.4742 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3684 4.4507 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1115 4.6609 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0784 4.2809 -1.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1573 4.4264 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 3.7194 -0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9650 2.3750 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 1.5421 0.6715 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7144 0.5263 1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6616 -0.6900 1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8674 1.1611 3.0309 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 0.3547 4.2157 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6301 1.1800 5.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 0.5405 6.5796 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1544 1.4213 7.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 0.7711 8.9322 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2799 0.3229 6.8407 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5066 -0.2762 8.1223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8640 -0.5741 5.7481 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2834 -0.6636 5.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5358 -0.0598 4.3396 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7741 -1.0878 3.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 -1.3767 3.0141 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7878 -0.1428 2.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8162 -0.1772 1.7453 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0622 -0.8762 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3190 -0.7269 0.3871 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0647 0.4042 -0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3508 0.1606 -1.8433 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6024 0.7989 -2.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2457 2.0771 -2.7267 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4479 2.6607 -3.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4479 3.0199 -2.4894 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0304 1.7847 -3.5922 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3599 1.0782 -4.8026 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2533 0.8356 -2.6913 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5081 -0.1167 -3.4686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 -1.4830 0.5242 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7679 -2.2557 -0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 -2.9772 -0.6789 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7971 -4.2788 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 -5.0925 -0.0850 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9845 -6.4134 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4892 -6.1570 1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -5.3250 -1.4935 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8451 -6.0875 -1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -3.9762 -2.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3531 -4.1990 -3.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0070 -3.0755 -2.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6110 -1.7992 -2.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0013 -2.3280 1.7978 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0619 -3.2890 1.7097 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 2.4321 0.8635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4462 3.7673 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 4.5898 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7654 5.0943 1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 5.8361 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0780 1.6929 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 1.9471 1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 1.3219 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 0.3965 0.1561 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9121 -0.4299 0.1943 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0029336 (kinmoonoside 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 5.553 8.043 4.352 0.00 0.00 C+0 HETATM 2 C UNK 0 6.508 8.793 3.783 0.00 0.00 C+0 HETATM 3 C UNK 0 6.658 9.117 2.312 0.00 0.00 C+0 HETATM 4 C UNK 0 6.704 10.642 2.132 0.00 0.00 C+0 HETATM 5 O UNK 0 5.521 8.653 1.584 0.00 0.00 O+0 HETATM 6 C UNK 0 7.936 8.494 1.705 0.00 0.00 C+0 HETATM 7 C UNK 0 8.123 6.977 1.879 0.00 0.00 C+0 HETATM 8 C UNK 0 7.089 6.138 1.183 0.00 0.00 C+0 HETATM 9 C UNK 0 7.246 5.449 0.033 0.00 0.00 C+0 HETATM 10 C UNK 0 8.487 5.474 -0.809 0.00 0.00 C+0 HETATM 11 O UNK 0 9.368 4.451 -0.364 0.00 0.00 O+0 HETATM 12 C UNK 0 6.112 4.661 -0.541 0.00 0.00 C+0 HETATM 13 O UNK 0 6.078 4.281 -1.704 0.00 0.00 O+0 HETATM 14 O UNK 0 5.157 4.426 0.394 0.00 0.00 O+0 HETATM 15 C UNK 0 3.958 3.719 -0.002 0.00 0.00 C+0 HETATM 16 C UNK 0 3.965 2.375 0.736 0.00 0.00 C+0 HETATM 17 C UNK 0 2.647 1.542 0.672 0.00 0.00 C+0 HETATM 18 C UNK 0 2.714 0.526 1.837 0.00 0.00 C+0 HETATM 19 O UNK 0 2.662 -0.690 1.707 0.00 0.00 O+0 HETATM 20 O UNK 0 2.867 1.161 3.031 0.00 0.00 O+0 HETATM 21 C UNK 0 3.041 0.355 4.216 0.00 0.00 C+0 HETATM 22 O UNK 0 2.630 1.180 5.313 0.00 0.00 O+0 HETATM 23 C UNK 0 2.787 0.541 6.580 0.00 0.00 C+0 HETATM 24 C UNK 0 2.154 1.421 7.666 0.00 0.00 C+0 HETATM 25 O UNK 0 2.125 0.771 8.932 0.00 0.00 O+0 HETATM 26 C UNK 0 4.280 0.323 6.841 0.00 0.00 C+0 HETATM 27 O UNK 0 4.507 -0.276 8.122 0.00 0.00 O+0 HETATM 28 C UNK 0 4.864 -0.574 5.748 0.00 0.00 C+0 HETATM 29 O UNK 0 6.283 -0.664 5.986 0.00 0.00 O+0 HETATM 30 C UNK 0 4.536 -0.060 4.340 0.00 0.00 C+0 HETATM 31 O UNK 0 4.774 -1.088 3.372 0.00 0.00 O+0 HETATM 32 C UNK 0 6.128 -1.377 3.014 0.00 0.00 C+0 HETATM 33 O UNK 0 6.788 -0.143 2.736 0.00 0.00 O+0 HETATM 34 C UNK 0 7.816 -0.177 1.745 0.00 0.00 C+0 HETATM 35 C UNK 0 9.062 -0.876 2.285 0.00 0.00 C+0 HETATM 36 C UNK 0 7.319 -0.727 0.387 0.00 0.00 C+0 HETATM 37 O UNK 0 7.065 0.404 -0.468 0.00 0.00 O+0 HETATM 38 C UNK 0 7.351 0.161 -1.843 0.00 0.00 C+0 HETATM 39 O UNK 0 8.602 0.799 -2.156 0.00 0.00 O+0 HETATM 40 C UNK 0 8.246 2.077 -2.727 0.00 0.00 C+0 HETATM 41 C UNK 0 9.448 2.661 -3.451 0.00 0.00 C+0 HETATM 42 O UNK 0 10.448 3.020 -2.489 0.00 0.00 O+0 HETATM 43 C UNK 0 7.030 1.785 -3.592 0.00 0.00 C+0 HETATM 44 O UNK 0 7.360 1.078 -4.803 0.00 0.00 O+0 HETATM 45 C UNK 0 6.253 0.836 -2.691 0.00 0.00 C+0 HETATM 46 O UNK 0 5.508 -0.117 -3.469 0.00 0.00 O+0 HETATM 47 C UNK 0 5.981 -1.483 0.524 0.00 0.00 C+0 HETATM 48 O UNK 0 5.768 -2.256 -0.679 0.00 0.00 O+0 HETATM 49 C UNK 0 4.531 -2.977 -0.679 0.00 0.00 C+0 HETATM 50 O UNK 0 4.797 -4.279 -0.149 0.00 0.00 O+0 HETATM 51 C UNK 0 3.608 -5.093 -0.085 0.00 0.00 C+0 HETATM 52 C UNK 0 3.985 -6.413 0.595 0.00 0.00 C+0 HETATM 53 O UNK 0 4.489 -6.157 1.908 0.00 0.00 O+0 HETATM 54 C UNK 0 3.051 -5.325 -1.494 0.00 0.00 C+0 HETATM 55 O UNK 0 1.845 -6.088 -1.456 0.00 0.00 O+0 HETATM 56 C UNK 0 2.772 -3.976 -2.156 0.00 0.00 C+0 HETATM 57 O UNK 0 2.353 -4.199 -3.513 0.00 0.00 O+0 HETATM 58 C UNK 0 4.007 -3.075 -2.126 0.00 0.00 C+0 HETATM 59 O UNK 0 3.611 -1.799 -2.654 0.00 0.00 O+0 HETATM 60 C UNK 0 6.001 -2.328 1.798 0.00 0.00 C+0 HETATM 61 O UNK 0 7.062 -3.289 1.710 0.00 0.00 O+0 HETATM 62 C UNK 0 1.396 2.432 0.864 0.00 0.00 C+0 HETATM 63 C UNK 0 1.446 3.767 0.090 0.00 0.00 C+0 HETATM 64 C UNK 0 2.727 4.590 0.351 0.00 0.00 C+0 HETATM 65 C UNK 0 2.765 5.094 1.810 0.00 0.00 C+0 HETATM 66 C UNK 0 2.704 5.836 -0.561 0.00 0.00 C+0 HETATM 67 C UNK 0 0.078 1.693 0.620 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.959 1.947 1.444 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.322 1.322 1.373 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.549 0.397 0.156 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.912 -0.430 0.194 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.031 -1.332 1.449 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.096 0.581 0.235 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.463 -0.039 -0.054 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.491 -0.774 -1.398 0.00 0.00 C+0 HETATM 76 O UNK 0 -7.805 -1.331 -1.590 0.00 0.00 O+0 HETATM 77 C UNK 0 -8.624 -0.543 -2.473 0.00 0.00 C+0 HETATM 78 O UNK 0 -8.631 0.815 -2.044 0.00 0.00 O+0 HETATM 79 C UNK 0 -9.359 1.676 -2.923 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.125 3.126 -2.479 0.00 0.00 C+0 HETATM 81 O UNK 0 -7.737 3.435 -2.674 0.00 0.00 O+0 HETATM 82 C UNK 0 -7.394 4.741 -2.204 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.655 4.908 -0.807 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.614 4.382 0.014 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.319 5.185 -0.151 0.00 0.00 C+0 HETATM 86 O UNK 0 -4.198 4.302 -0.010 0.00 0.00 O+0 HETATM 87 C UNK 0 -5.265 5.882 -1.517 0.00 0.00 C+0 HETATM 88 O UNK 0 -3.896 6.155 -1.860 0.00 0.00 O+0 HETATM 89 C UNK 0 -5.910 4.987 -2.572 0.00 0.00 C+0 HETATM 90 O UNK 0 -5.776 5.606 -3.865 0.00 0.00 O+0 HETATM 91 C UNK 0 -10.831 1.291 -2.851 0.00 0.00 C+0 HETATM 92 O UNK 0 -11.624 2.108 -3.717 0.00 0.00 O+0 HETATM 93 C UNK 0 -11.005 -0.178 -3.256 0.00 0.00 C+0 HETATM 94 O UNK 0 -12.393 -0.488 -3.038 0.00 0.00 O+0 HETATM 95 C UNK 0 -10.064 -1.123 -2.476 0.00 0.00 C+0 HETATM 96 O UNK 0 -10.046 -2.425 -3.108 0.00 0.00 O+0 HETATM 97 C UNK 0 -11.106 -3.288 -2.689 0.00 0.00 C+0 HETATM 98 O UNK 0 -10.572 -4.372 -1.920 0.00 0.00 O+0 HETATM 99 C UNK 0 -10.220 -5.558 -2.652 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.047 -5.322 -3.615 0.00 0.00 C+0 HETATM 101 O UNK 0 -7.936 -4.793 -2.906 0.00 0.00 O+0 HETATM 102 C UNK 0 -11.456 -6.151 -3.357 0.00 0.00 C+0 HETATM 103 O UNK 0 -12.067 -7.173 -2.550 0.00 0.00 O+0 HETATM 104 C UNK 0 -12.539 -5.097 -3.628 0.00 0.00 C+0 HETATM 105 O UNK 0 -13.353 -5.494 -4.742 0.00 0.00 O+0 HETATM 106 C UNK 0 -11.909 -3.746 -3.928 0.00 0.00 C+0 HETATM 107 O UNK 0 -12.932 -2.791 -4.268 0.00 0.00 O+0 HETATM 108 C UNK 0 -5.396 -1.884 -1.490 0.00 0.00 C+0 HETATM 109 C UNK 0 -5.735 -3.101 -0.609 0.00 0.00 C+0 HETATM 110 C UNK 0 -5.389 -2.393 -2.958 0.00 0.00 C+0 HETATM 111 C UNK 0 -4.002 -1.231 -1.156 0.00 0.00 C+0 HETATM 112 C UNK 0 -2.785 -2.165 -1.317 0.00 0.00 C+0 HETATM 113 C UNK 0 -1.490 -1.352 -1.401 0.00 0.00 C+0 HETATM 114 C UNK 0 -1.234 -0.397 -0.200 0.00 0.00 C+0 HETATM 115 C UNK 0 -0.794 -1.293 1.002 0.00 0.00 C+0 HETATM 116 C UNK 0 -0.059 0.696 -0.546 0.00 0.00 C+0 HETATM 117 C UNK 0 -0.420 1.549 -1.802 0.00 0.00 C+0 HETATM 118 C UNK 0 1.277 -0.042 -0.865 0.00 0.00 C+0 HETATM 119 C UNK 0 2.575 0.754 -0.662 0.00 0.00 C+0 HETATM 120 O UNK 0 2.788 1.599 -1.791 0.00 0.00 O+0 HETATM 121 H UNK 0 4.771 7.564 3.771 0.00 0.00 H+0 HETATM 122 H UNK 0 5.549 7.870 5.424 0.00 0.00 H+0 HETATM 123 H UNK 0 7.273 9.213 4.436 0.00 0.00 H+0 HETATM 124 H UNK 0 7.567 11.088 2.640 0.00 0.00 H+0 HETATM 125 H UNK 0 5.795 11.114 2.524 0.00 0.00 H+0 HETATM 126 H UNK 0 6.755 10.906 1.069 0.00 0.00 H+0 HETATM 127 H UNK 0 4.739 9.079 1.975 0.00 0.00 H+0 HETATM 128 H UNK 0 8.815 8.983 2.146 0.00 0.00 H+0 HETATM 129 H UNK 0 7.962 8.715 0.629 0.00 0.00 H+0 HETATM 130 H UNK 0 8.123 6.714 2.944 0.00 0.00 H+0 HETATM 131 H UNK 0 9.127 6.715 1.525 0.00 0.00 H+0 HETATM 132 H UNK 0 6.134 6.103 1.704 0.00 0.00 H+0 HETATM 133 H UNK 0 8.268 5.323 -1.871 0.00 0.00 H+0 HETATM 134 H UNK 0 9.009 6.434 -0.736 0.00 0.00 H+0 HETATM 135 H UNK 0 9.941 4.220 -1.125 0.00 0.00 H+0 HETATM 136 H UNK 0 3.967 3.541 -1.081 0.00 0.00 H+0 HETATM 137 H UNK 0 4.253 2.574 1.776 0.00 0.00 H+0 HETATM 138 H UNK 0 4.802 1.772 0.360 0.00 0.00 H+0 HETATM 139 H UNK 0 2.378 -0.519 4.165 0.00 0.00 H+0 HETATM 140 H UNK 0 2.261 -0.424 6.582 0.00 0.00 H+0 HETATM 141 H UNK 0 2.697 2.368 7.769 0.00 0.00 H+0 HETATM 142 H UNK 0 1.125 1.677 7.392 0.00 0.00 H+0 HETATM 143 H UNK 0 3.003 0.350 9.056 0.00 0.00 H+0 HETATM 144 H UNK 0 4.811 1.283 6.839 0.00 0.00 H+0 HETATM 145 H UNK 0 5.423 -0.625 8.086 0.00 0.00 H+0 HETATM 146 H UNK 0 4.489 -1.598 5.869 0.00 0.00 H+0 HETATM 147 H UNK 0 6.735 -0.011 5.417 0.00 0.00 H+0 HETATM 148 H UNK 0 5.148 0.820 4.106 0.00 0.00 H+0 HETATM 149 H UNK 0 6.634 -1.888 3.838 0.00 0.00 H+0 HETATM 150 H UNK 0 8.104 0.872 1.602 0.00 0.00 H+0 HETATM 151 H UNK 0 8.886 -1.923 2.539 0.00 0.00 H+0 HETATM 152 H UNK 0 9.391 -0.390 3.210 0.00 0.00 H+0 HETATM 153 H UNK 0 9.882 -0.829 1.562 0.00 0.00 H+0 HETATM 154 H UNK 0 8.100 -1.350 -0.067 0.00 0.00 H+0 HETATM 155 H UNK 0 7.437 -0.906 -2.076 0.00 0.00 H+0 HETATM 156 H UNK 0 7.981 2.718 -1.882 0.00 0.00 H+0 HETATM 157 H UNK 0 9.900 1.941 -4.140 0.00 0.00 H+0 HETATM 158 H UNK 0 9.176 3.566 -4.002 0.00 0.00 H+0 HETATM 159 H UNK 0 10.605 2.201 -1.973 0.00 0.00 H+0 HETATM 160 H UNK 0 6.456 2.674 -3.866 0.00 0.00 H+0 HETATM 161 H UNK 0 7.707 1.734 -5.434 0.00 0.00 H+0 HETATM 162 H UNK 0 5.548 1.377 -2.054 0.00 0.00 H+0 HETATM 163 H UNK 0 6.008 -0.164 -4.316 0.00 0.00 H+0 HETATM 164 H UNK 0 5.168 -0.751 0.575 0.00 0.00 H+0 HETATM 165 H UNK 0 3.791 -2.454 -0.059 0.00 0.00 H+0 HETATM 166 H UNK 0 2.874 -4.582 0.552 0.00 0.00 H+0 HETATM 167 H UNK 0 3.121 -7.078 0.690 0.00 0.00 H+0 HETATM 168 H UNK 0 4.773 -6.933 0.039 0.00 0.00 H+0 HETATM 169 H UNK 0 5.191 -5.488 1.805 0.00 0.00 H+0 HETATM 170 H UNK 0 3.772 -5.885 -2.103 0.00 0.00 H+0 HETATM 171 H UNK 0 1.466 -6.018 -2.356 0.00 0.00 H+0 HETATM 172 H UNK 0 1.923 -3.482 -1.666 0.00 0.00 H+0 HETATM 173 H UNK 0 2.328 -3.308 -3.919 0.00 0.00 H+0 HETATM 174 H UNK 0 4.779 -3.473 -2.796 0.00 0.00 H+0 HETATM 175 H UNK 0 4.436 -1.281 -2.804 0.00 0.00 H+0 HETATM 176 H UNK 0 5.084 -2.914 1.909 0.00 0.00 H+0 HETATM 177 H UNK 0 6.890 -3.788 0.885 0.00 0.00 H+0 HETATM 178 H UNK 0 1.380 2.725 1.923 0.00 0.00 H+0 HETATM 179 H UNK 0 0.567 4.371 0.354 0.00 0.00 H+0 HETATM 180 H UNK 0 1.368 3.591 -0.985 0.00 0.00 H+0 HETATM 181 H UNK 0 3.603 5.781 1.974 0.00 0.00 H+0 HETATM 182 H UNK 0 2.868 4.281 2.533 0.00 0.00 H+0 HETATM 183 H UNK 0 1.847 5.640 2.058 0.00 0.00 H+0 HETATM 184 H UNK 0 2.691 5.553 -1.619 0.00 0.00 H+0 HETATM 185 H UNK 0 1.815 6.448 -0.370 0.00 0.00 H+0 HETATM 186 H UNK 0 3.583 6.471 -0.398 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.839 2.663 2.257 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.061 2.131 1.357 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.466 0.790 2.316 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.706 1.081 -0.688 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.516 -0.921 2.318 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.065 -1.457 1.780 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.643 -2.340 1.292 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.927 1.373 -0.506 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.140 1.077 1.212 0.00 0.00 H+0 HETATM 196 H UNK 0 -7.211 0.761 -0.046 0.00 0.00 H+0 HETATM 197 H UNK 0 -6.781 -0.709 0.752 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.280 -0.042 -2.192 0.00 0.00 H+0 HETATM 199 H UNK 0 -8.185 -0.620 -3.477 0.00 0.00 H+0 HETATM 200 H UNK 0 -8.966 1.565 -3.943 0.00 0.00 H+0 HETATM 201 H UNK 0 -9.728 3.822 -3.071 0.00 0.00 H+0 HETATM 202 H UNK 0 -9.376 3.230 -1.417 0.00 0.00 H+0 HETATM 203 H UNK 0 -8.022 5.464 -2.738 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.946 4.435 1.056 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.471 3.319 -0.211 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.228 5.938 0.640 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.455 4.772 -0.447 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.788 6.845 -1.479 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.920 6.379 -2.814 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.359 4.040 -2.642 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.182 4.986 -4.500 0.00 0.00 H+0 HETATM 212 H UNK 0 -11.213 1.433 -1.832 0.00 0.00 H+0 HETATM 213 H UNK 0 -12.516 1.705 -3.694 0.00 0.00 H+0 HETATM 214 H UNK 0 -10.838 -0.286 -4.336 0.00 0.00 H+0 HETATM 215 H UNK 0 -12.623 -1.253 -3.614 0.00 0.00 H+0 HETATM 216 H UNK 0 -10.399 -1.230 -1.436 0.00 0.00 H+0 HETATM 217 H UNK 0 -11.784 -2.759 -2.010 0.00 0.00 H+0 HETATM 218 H UNK 0 -9.868 -6.261 -1.887 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.735 -6.266 -4.074 0.00 0.00 H+0 HETATM 220 H UNK 0 -9.284 -4.625 -4.421 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.259 -3.990 -2.447 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.164 -6.658 -4.283 0.00 0.00 H+0 HETATM 223 H UNK 0 -12.096 -6.851 -1.628 0.00 0.00 H+0 HETATM 224 H UNK 0 -13.228 -5.007 -2.779 0.00 0.00 H+0 HETATM 225 H UNK 0 -13.662 -6.400 -4.539 0.00 0.00 H+0 HETATM 226 H UNK 0 -11.275 -3.805 -4.818 0.00 0.00 H+0 HETATM 227 H UNK 0 -13.541 -3.286 -4.859 0.00 0.00 H+0 HETATM 228 H UNK 0 -5.938 -2.836 0.428 0.00 0.00 H+0 HETATM 229 H UNK 0 -6.634 -3.611 -0.966 0.00 0.00 H+0 HETATM 230 H UNK 0 -4.927 -3.840 -0.617 0.00 0.00 H+0 HETATM 231 H UNK 0 -5.019 -1.622 -3.643 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.765 -3.283 -3.081 0.00 0.00 H+0 HETATM 233 H UNK 0 -6.394 -2.665 -3.295 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.880 -0.471 -1.946 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.721 -2.903 -0.514 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.858 -2.740 -2.245 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.548 -0.792 -2.337 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.648 -2.044 -1.523 0.00 0.00 H+0 HETATM 239 H UNK 0 -1.593 -1.937 1.361 0.00 0.00 H+0 HETATM 240 H UNK 0 0.008 -1.986 0.729 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.441 -0.714 1.860 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.262 2.226 -1.627 0.00 0.00 H+0 HETATM 243 H UNK 0 0.410 2.179 -2.124 0.00 0.00 H+0 HETATM 244 H UNK 0 -0.657 0.938 -2.675 0.00 0.00 H+0 HETATM 245 H UNK 0 1.239 -0.400 -1.903 0.00 0.00 H+0 HETATM 246 H UNK 0 1.371 -0.947 -0.268 0.00 0.00 H+0 HETATM 247 H UNK 0 3.405 0.040 -0.685 0.00 0.00 H+0 HETATM 248 H UNK 0 2.905 1.015 -2.565 0.00 0.00 H+0 CONECT 1 2 121 122 CONECT 2 3 1 123 CONECT 3 6 2 5 4 CONECT 4 3 124 125 126 CONECT 5 3 127 CONECT 6 7 3 128 129 CONECT 7 8 6 130 131 CONECT 8 9 7 132 CONECT 9 12 8 10 CONECT 10 9 11 133 134 CONECT 11 10 135 CONECT 12 14 9 13 CONECT 13 12 CONECT 14 15 12 CONECT 15 16 64 14 136 CONECT 16 17 15 137 138 CONECT 17 119 62 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 30 22 20 139 CONECT 22 23 21 CONECT 23 26 22 24 140 CONECT 24 25 23 141 142 CONECT 25 24 143 CONECT 26 28 23 27 144 CONECT 27 26 145 CONECT 28 30 26 29 146 CONECT 29 28 147 CONECT 30 21 28 31 148 CONECT 31 30 32 CONECT 32 33 60 31 149 CONECT 33 34 32 CONECT 34 36 33 35 150 CONECT 35 34 151 152 153 CONECT 36 47 34 37 154 CONECT 37 38 36 CONECT 38 45 39 37 155 CONECT 39 38 40 CONECT 40 39 43 41 156 CONECT 41 40 42 157 158 CONECT 42 41 159 CONECT 43 45 40 44 160 CONECT 44 43 161 CONECT 45 43 38 46 162 CONECT 46 45 163 CONECT 47 60 36 48 164 CONECT 48 47 49 CONECT 49 58 50 48 165 CONECT 50 51 49 CONECT 51 54 50 52 166 CONECT 52 53 51 167 168 CONECT 53 52 169 CONECT 54 56 51 55 170 CONECT 55 54 171 CONECT 56 58 54 57 172 CONECT 57 56 173 CONECT 58 49 56 59 174 CONECT 59 58 175 CONECT 60 47 32 61 176 CONECT 61 60 177 CONECT 62 17 63 67 178 CONECT 63 64 62 179 180 CONECT 64 15 63 65 66 CONECT 65 64 181 182 183 CONECT 66 64 184 185 186 CONECT 67 68 116 62 CONECT 68 69 67 187 CONECT 69 70 68 188 189 CONECT 70 114 69 71 190 CONECT 71 73 111 72 70 CONECT 72 71 191 192 193 CONECT 73 71 74 194 195 CONECT 74 73 75 196 197 CONECT 75 108 74 76 198 CONECT 76 75 77 CONECT 77 95 78 76 199 CONECT 78 79 77 CONECT 79 91 78 80 200 CONECT 80 81 79 201 202 CONECT 81 82 80 CONECT 82 89 83 81 203 CONECT 83 82 84 CONECT 84 83 85 204 205 CONECT 85 87 84 86 206 CONECT 86 85 207 CONECT 87 85 89 88 208 CONECT 88 87 209 CONECT 89 87 82 90 210 CONECT 90 89 211 CONECT 91 93 79 92 212 CONECT 92 91 213 CONECT 93 95 91 94 214 CONECT 94 93 215 CONECT 95 77 93 96 216 CONECT 96 95 97 CONECT 97 98 106 96 217 CONECT 98 99 97 CONECT 99 102 98 100 218 CONECT 100 101 99 219 220 CONECT 101 100 221 CONECT 102 104 99 103 222 CONECT 103 102 223 CONECT 104 106 102 105 224 CONECT 105 104 225 CONECT 106 104 107 97 226 CONECT 107 106 227 CONECT 108 111 109 75 110 CONECT 109 108 228 229 230 CONECT 110 108 231 232 233 CONECT 111 108 71 112 234 CONECT 112 113 111 235 236 CONECT 113 112 114 237 238 CONECT 114 113 70 116 115 CONECT 115 114 239 240 241 CONECT 116 118 117 114 67 CONECT 117 116 242 243 244 CONECT 118 116 119 245 246 CONECT 119 118 17 120 247 CONECT 120 119 248 CONECT 121 1 CONECT 122 1 CONECT 123 2 CONECT 124 4 CONECT 125 4 CONECT 126 4 CONECT 127 5 CONECT 128 6 CONECT 129 6 CONECT 130 7 CONECT 131 7 CONECT 132 8 CONECT 133 10 CONECT 134 10 CONECT 135 11 CONECT 136 15 CONECT 137 16 CONECT 138 16 CONECT 139 21 CONECT 140 23 CONECT 141 24 CONECT 142 24 CONECT 143 25 CONECT 144 26 CONECT 145 27 CONECT 146 28 CONECT 147 29 CONECT 148 30 CONECT 149 32 CONECT 150 34 CONECT 151 35 CONECT 152 35 CONECT 153 35 CONECT 154 36 CONECT 155 38 CONECT 156 40 CONECT 157 41 CONECT 158 41 CONECT 159 42 CONECT 160 43 CONECT 161 44 CONECT 162 45 CONECT 163 46 CONECT 164 47 CONECT 165 49 CONECT 166 51 CONECT 167 52 CONECT 168 52 CONECT 169 53 CONECT 170 54 CONECT 171 55 CONECT 172 56 CONECT 173 57 CONECT 174 58 CONECT 175 59 CONECT 176 60 CONECT 177 61 CONECT 178 62 CONECT 179 63 CONECT 180 63 CONECT 181 65 CONECT 182 65 CONECT 183 65 CONECT 184 66 CONECT 185 66 CONECT 186 66 CONECT 187 68 CONECT 188 69 CONECT 189 69 CONECT 190 70 CONECT 191 72 CONECT 192 72 CONECT 193 72 CONECT 194 73 CONECT 195 73 CONECT 196 74 CONECT 197 74 CONECT 198 75 CONECT 199 77 CONECT 200 79 CONECT 201 80 CONECT 202 80 CONECT 203 82 CONECT 204 84 CONECT 205 84 CONECT 206 85 CONECT 207 86 CONECT 208 87 CONECT 209 88 CONECT 210 89 CONECT 211 90 CONECT 212 91 CONECT 213 92 CONECT 214 93 CONECT 215 94 CONECT 216 95 CONECT 217 97 CONECT 218 99 CONECT 219 100 CONECT 220 100 CONECT 221 101 CONECT 222 102 CONECT 223 103 CONECT 224 104 CONECT 225 105 CONECT 226 106 CONECT 227 107 CONECT 228 109 CONECT 229 109 CONECT 230 109 CONECT 231 110 CONECT 232 110 CONECT 233 110 CONECT 234 111 CONECT 235 112 CONECT 236 112 CONECT 237 113 CONECT 238 113 CONECT 239 115 CONECT 240 115 CONECT 241 115 CONECT 242 117 CONECT 243 117 CONECT 244 117 CONECT 245 118 CONECT 246 118 CONECT 247 119 CONECT 248 120 MASTER 0 0 0 0 0 0 0 0 248 0 518 0 END SMILES for NP0029336 (kinmoonoside C)[H]OC([H])([H])C(=C(\[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([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@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=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])O[C@]([H])(C([H])([H])O[C@@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[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@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0029336 (kinmoonoside C)InChI=1S/C80H128O40/c1-11-76(7,105)18-12-13-32(24-81)65(103)114-45-23-80(73(104)120-72-64(54(96)49(91)38(27-84)112-72)119-70-60(102)62(117-68-58(100)52(94)47(89)36(25-82)109-68)61(31(2)108-70)116-67-57(99)50(92)39(28-85)111-67)34(21-74(45,3)4)33-14-15-42-77(8)19-17-44(75(5,6)41(77)16-20-78(42,9)79(33,10)22-43(80)87)115-71-63(118-69-59(101)53(95)48(90)37(26-83)110-69)55(97)51(93)40(113-71)30-107-66-56(98)46(88)35(86)29-106-66/h11,13-14,31,34-64,66-72,81-102,105H,1,12,15-30H2,2-10H3/b32-13+/t31-,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63+,64+,66+,67-,68-,69-,70-,71-,72-,76-,77-,78+,79+,80+/m0/s1 3D Structure for NP0029336 (kinmoonoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C80H128O40 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1729.8640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1728.79819 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-3-{[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-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(=C(\[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C(=O)O[C@@]1([H])C([H])([H])[C@]2(C(=O)O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([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@@]3([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]3(C(=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])O[C@]([H])(C([H])([H])O[C@@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[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@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H128O40/c1-11-76(7,105)18-12-13-32(24-81)65(103)114-45-23-80(73(104)120-72-64(54(96)49(91)38(27-84)112-72)119-70-60(102)62(117-68-58(100)52(94)47(89)36(25-82)109-68)61(31(2)108-70)116-67-57(99)50(92)39(28-85)111-67)34(21-74(45,3)4)33-14-15-42-77(8)19-17-44(75(5,6)41(77)16-20-78(42,9)79(33,10)22-43(80)87)115-71-63(118-69-59(101)53(95)48(90)37(26-83)110-69)55(97)51(93)40(113-71)30-107-66-56(98)46(88)35(86)29-106-66/h11,13-14,31,34-64,66-72,81-102,105H,1,12,15-30H2,2-10H3/b32-13+/t31-,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,57+,58+,59+,60+,61-,62-,63+,64+,66+,67-,68-,69-,70-,71-,72-,76-,77-,78+,79+,80+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VMHSOXVWGGXLLL-MQOHEAHRSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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