Showing NP-Card for (-)-Maejaposide D (NP0082364)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:24:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:24:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Maejaposide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (-)-Maejaposide D is found in Maesa japonica . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0082364 ((-)-Maejaposide D)
Mrv1652304292205242D
101111 0 0 1 0 999 V2000
-0.5810 -0.3675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3211 -1.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.3775 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7921 1.7499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3818 2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7964 3.1789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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9.3853 1.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.0318 2.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.7731 2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1101 1 1 0 0 0
M END
3D MOL for NP0082364 ((-)-Maejaposide D)
RDKit 3D
211221 0 0 0 0 0 0 0 0999 V2000
-16.1964 2.8904 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9484 2.7030 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8156 2.3141 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.6388 2.1614 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6996 2.4062 2.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4217 1.7588 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2303 1.5961 1.1276 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9224 0.1472 1.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.5868 -1.5595 1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6547 -5.3320 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 -3.6916 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 -3.9196 -3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9437 -1.2380 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1379 -1.9004 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0235 -3.6105 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8826 -5.7849 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6149 -5.6885 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9531 -6.2127 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8498 -3.0107 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8103 -4.4579 2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3164 -1.7797 2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 -2.1675 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0740 -0.4786 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4533 0.9342 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6570 1.3086 -2.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0687 3.1709 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5903 3.4776 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4195 3.1674 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0474 1.5955 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1447 0.3305 -3.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1554 -1.1365 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3619 -0.4547 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7326 -0.2571 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6504 0.9149 2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0161 3.8807 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2304 4.7628 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9052 5.0895 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1332 6.2915 3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1464 3.2629 4.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1467 3.5066 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2926 2.7382 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4374 0.5842 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 0.1746 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 2.0178 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 3.1207 -5.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 1.4121 -6.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 0.6266 -4.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9021 2.2213 -5.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4988 1.5798 -6.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 -0.1775 -6.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1281 2.0742 -4.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1925 -0.1973 -4.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7067 1.6458 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1580 3.6142 -3.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 1.2252 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0729 1.9835 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 1.2687 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5725 -0.6865 2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 -2.1166 1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 -1.0559 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 0.8442 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 0.2345 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6986 -1.4398 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -0.0609 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 1.1412 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3334 -2.5291 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 -1.8970 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -2.7496 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4679 1.7859 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9495 1.2791 3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 2.0583 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 -1.7891 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9707 -0.5336 3.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4434 -1.2064 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5233 0.6486 4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2445 0.0834 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0104 2.2294 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 2.5936 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2945 4.5038 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6779 3.7146 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1061 3.1312 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8806 2.9798 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8800 3.6530 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3372 4.4255 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
16 15 1 0
15 13 1 0
13 14 1 0
13 11 1 0
11 12 2 0
11 10 1 0
10 9 1 0
9 8 1 0
8 7 1 0
7 5 1 0
5 6 2 0
5 3 1 0
3 4 1 0
3 2 2 0
2 1 1 0
8 99 1 0
99100 1 1
99101 1 0
99 98 1 0
98 97 1 0
97 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 6
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
39 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
75 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
33 34 1 0
34 36 1 0
34 35 2 0
29 84 1 0
84 85 1 1
84 86 1 0
84 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 1
90 92 1 0
92 93 1 1
92 94 1 0
94 95 1 0
95 96 1 0
17 95 1 1
17 18 1 0
18 19 1 0
18 20 1 0
17 9 1 0
17 97 1 0
92 21 1 0
21 20 1 6
90 24 1 0
87 25 1 0
71 31 1 0
82 73 1 0
50 41 1 0
60 52 1 0
69 62 1 0
16117 1 0
16118 1 0
16119 1 0
15115 1 0
15116 1 0
13111 1 1
14112 1 0
14113 1 0
14114 1 0
9110 1 6
8109 1 1
4106 1 0
4107 1 0
4108 1 0
2105 1 0
1102 1 0
1103 1 0
1104 1 0
100206 1 0
100207 1 0
100208 1 0
101209 1 0
101210 1 0
101211 1 0
98204 1 0
98205 1 0
97203 1 6
22122 1 0
22123 1 0
23124 1 0
23125 1 0
24126 1 6
26127 1 0
26128 1 0
26129 1 0
27130 1 0
27131 1 0
28132 1 0
28133 1 0
29134 1 6
31135 1 6
33136 1 6
37138 1 1
38139 1 0
39140 1 6
41141 1 6
43142 1 6
44143 1 0
44144 1 0
45145 1 0
46146 1 6
47147 1 0
48148 1 1
49149 1 0
50150 1 1
52151 1 1
54152 1 6
55153 1 0
55154 1 0
55155 1 0
56156 1 1
57157 1 0
58158 1 6
59159 1 0
60160 1 1
62161 1 1
64162 1 0
64163 1 0
65164 1 6
66165 1 0
67166 1 1
68167 1 0
69168 1 6
70169 1 0
71170 1 1
73171 1 1
75172 1 6
76173 1 0
76174 1 0
77175 1 0
78176 1 6
79177 1 0
80178 1 6
81179 1 0
82180 1 1
83181 1 0
36137 1 0
85182 1 0
85183 1 0
85184 1 0
86185 1 0
86186 1 0
86187 1 0
87188 1 6
88189 1 0
88190 1 0
89191 1 0
89192 1 0
91193 1 0
91194 1 0
91195 1 0
93196 1 0
93197 1 0
93198 1 0
94199 1 0
94200 1 0
95201 1 1
96202 1 0
18120 1 1
19121 1 0
M END
3D SDF for NP0082364 ((-)-Maejaposide D)
Mrv1652304292205242D
101111 0 0 1 0 999 V2000
-0.5810 -0.3675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3211 -1.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3812 -0.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4449 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3686 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 0.0247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0472 -0.7999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7495 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 -2.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 -2.4903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4043 -3.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1066 -3.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 -2.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7969 0.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 -0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6536 0.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 -0.3396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3493 -1.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0035 -1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -1.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2303 -2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 -1.0882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5982 -0.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1938 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 -0.3774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8336 -1.0931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4190 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5940 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0732 -0.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6629 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 0.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 -0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3129 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9025 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 1.7573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1421 1.7549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5525 1.0392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1379 0.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5482 -0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3732 -0.3922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7878 0.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6128 0.3185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0232 -0.3972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6086 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7836 -1.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0189 -1.8261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6043 -2.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6164 -0.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3675 0.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8765 1.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3775 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7921 1.7499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3818 2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7964 3.1789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6214 3.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2940 2.2289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3853 1.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7957 0.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1147 0.7975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2593 1.2940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6171 1.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0318 2.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5945 2.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2671 1.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7731 2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9194 1.6434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0275 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8525 1.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2628 0.3136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8482 -0.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2586 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0836 -1.1178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4982 -0.4046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0878 0.3111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5025 1.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3232 -0.4071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4939 -1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8568 2.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0360 3.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3860 3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8007 4.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5568 2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3214 3.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0818 2.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3569 -1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 -1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 0.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3661 -0.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 1 0 0 0
6 15 1 6 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
3 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
2 27 1 0 0 0 0
27 28 1 1 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
24 32 1 0 0 0 0
30 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 6 0 0 0
35 36 1 0 0 0 0
29 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
33 40 1 0 0 0 0
38 41 1 6 0 0 0
42 41 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
47 48 1 1 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
49 54 1 0 0 0 0
53 55 1 1 0 0 0
55 56 1 0 0 0 0
52 57 1 1 0 0 0
51 58 1 1 0 0 0
50 59 1 6 0 0 0
46 60 1 6 0 0 0
61 60 1 6 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 66 1 0 0 0 0
66 67 1 1 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
68 73 1 0 0 0 0
72 74 1 6 0 0 0
71 75 1 1 0 0 0
70 76 1 6 0 0 0
69 77 1 6 0 0 0
78 77 1 1 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
78 83 1 0 0 0 0
83 84 1 6 0 0 0
82 85 1 1 0 0 0
81 86 1 6 0 0 0
65 87 1 6 0 0 0
64 88 1 6 0 0 0
63 89 1 6 0 0 0
89 90 1 0 0 0 0
45 91 1 1 0 0 0
44 92 1 6 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
37 95 1 0 0 0 0
37 96 1 0 0 0 0
33 97 1 6 0 0 0
29 98 1 6 0 0 0
25 99 1 1 0 0 0
24100 1 6 0 0 0
1100 1 0 0 0 0
1101 1 1 0 0 0
M END
> <DATABASE_ID>
NP0082364
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C\C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4
> <INCHI_IDENTIFIER>
InChI=1S/C69H110O32/c1-13-26(3)55(86)99-52-53(100-56(87)27(4)14-2)69-34(21-63(52,6)7)68(101-62(69)88)20-16-33-65(10)18-17-36(64(8,9)32(65)15-19-66(33,11)67(68,12)22-35(69)73)93-61-51(98-58-45(82)41(78)39(76)30(23-70)91-58)47(46(83)48(95-61)54(84)85)94-60-50(43(80)40(77)31(24-71)92-60)97-59-49(42(79)37(74)28(5)90-59)96-57-44(81)38(75)29(72)25-89-57/h13,27-53,57-62,70-83,88H,14-25H2,1-12H3,(H,84,85)/b26-13+/t27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48+,49?,50-,51-,52+,53+,57+,58+,59+,60+,61-,62+,65+,66-,67+,68+,69-/m1/s1
> <INCHI_KEY>
VWZDRMJESNLWLD-OOQYSGLZSA-N
> <FORMULA>
C69H110O32
> <MOLECULAR_WEIGHT>
1451.607
> <EXACT_MASS>
1450.698021382
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
211
> <JCHEM_AVERAGE_POLARIZABILITY>
151.29566949260527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-22-{[(2R)-2-methylbutanoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.03
> <JCHEM_LOGP>
0.34895912733333234
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.548103094928864
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815548387566458
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833970432290872
> <JCHEM_POLAR_SURFACE_AREA>
494.88000000000017
> <JCHEM_REFRACTIVITY>
337.2527999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.57e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-22-{[(2R)-2-methylbutanoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082364 ((-)-Maejaposide D)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 -1.084 -0.686 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.599 -2.224 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.712 -1.416 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.830 -0.021 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.688 0.854 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.999 0.046 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.955 -1.493 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.266 -2.301 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.221 -3.841 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.866 -4.572 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -4.532 -4.649 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.488 -6.188 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.799 -6.996 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.888 -3.917 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.354 0.778 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.665 -0.031 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -4.621 -1.570 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -6.021 0.701 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.331 -0.107 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -8.687 0.624 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.065 2.240 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.004 2.234 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.450 2.193 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.620 -0.634 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.519 -2.025 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.873 -3.514 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.278 -3.581 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.430 -4.949 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 4.076 -2.031 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.850 -0.700 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 4.095 0.656 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.539 0.674 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.390 -0.705 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.156 -2.041 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.382 -3.372 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.842 -3.367 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.696 -2.045 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 9.470 -0.714 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.704 0.622 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.164 0.627 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 11.010 -0.718 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 11.784 0.613 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 11.018 1.949 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 11.792 3.280 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 13.332 3.276 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.098 1.940 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.324 0.608 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 14.090 -0.728 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 15.630 -0.732 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.404 0.599 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 17.944 0.595 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 18.710 -0.741 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 17.936 -2.073 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.396 -2.068 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 18.702 -3.409 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 17.928 -4.740 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 19.817 -1.236 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 19.353 1.217 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 16.570 2.130 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 15.638 1.935 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 16.412 3.267 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 15.646 4.602 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 16.420 5.934 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 17.960 5.929 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 19.216 4.161 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.519 2.772 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 18.285 1.436 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 20.748 1.489 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 19.151 2.415 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 17.952 3.262 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 18.726 4.593 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 19.776 5.021 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 21.032 3.253 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 18.243 4.877 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 18.516 3.068 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 18.718 1.926 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 20.258 1.921 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 21.024 0.585 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 20.250 -0.746 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 21.016 -2.082 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 22.556 -2.087 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 23.330 -0.755 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 22.564 0.581 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 23.338 1.912 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 24.870 -0.760 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 23.322 -3.423 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 20.266 4.589 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 18.734 7.261 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 15.654 7.270 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 16.428 8.601 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 14.106 4.607 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 11.026 4.616 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 11.800 5.948 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 9.486 4.621 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 8.745 -3.584 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 10.000 -2.865 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 5.624 0.631 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 3.301 -3.362 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 2.442 -3.563 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 0.218 0.286 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -2.550 -0.213 0.000 0.00 0.00 O+0 CONECT 1 2 100 101 CONECT 2 1 3 7 27 CONECT 3 2 4 24 CONECT 4 3 5 CONECT 5 4 6 22 23 CONECT 6 5 7 15 CONECT 7 6 2 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 14 CONECT 12 11 13 CONECT 13 12 CONECT 14 11 CONECT 15 6 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 21 CONECT 19 18 20 CONECT 20 19 CONECT 21 18 CONECT 22 5 CONECT 23 5 CONECT 24 3 25 32 100 CONECT 25 24 26 29 99 CONECT 26 25 27 CONECT 27 26 2 28 CONECT 28 27 CONECT 29 25 30 36 98 CONECT 30 29 31 33 CONECT 31 30 32 CONECT 32 31 24 CONECT 33 30 34 40 97 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 29 CONECT 37 34 38 95 96 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 33 CONECT 41 38 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 92 CONECT 45 44 46 91 CONECT 46 45 47 60 CONECT 47 46 42 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 59 CONECT 51 50 52 58 CONECT 52 51 53 57 CONECT 53 52 54 55 CONECT 54 53 49 CONECT 55 53 56 CONECT 56 55 CONECT 57 52 CONECT 58 51 CONECT 59 50 CONECT 60 46 61 CONECT 61 60 62 66 CONECT 62 61 63 CONECT 63 62 64 89 CONECT 64 63 65 88 CONECT 65 64 66 87 CONECT 66 65 61 67 CONECT 67 66 68 CONECT 68 67 69 73 CONECT 69 68 70 77 CONECT 70 69 71 76 CONECT 71 70 72 75 CONECT 72 71 73 74 CONECT 73 72 68 CONECT 74 72 CONECT 75 71 CONECT 76 70 CONECT 77 69 78 CONECT 78 77 79 83 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 86 CONECT 82 81 83 85 CONECT 83 82 78 84 CONECT 84 83 CONECT 85 82 CONECT 86 81 CONECT 87 65 CONECT 88 64 CONECT 89 63 90 CONECT 90 89 CONECT 91 45 CONECT 92 44 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 37 CONECT 96 37 CONECT 97 33 CONECT 98 29 CONECT 99 25 CONECT 100 24 1 CONECT 101 1 MASTER 0 0 0 0 0 0 0 0 101 0 222 0 END SMILES for NP0082364 ((-)-Maejaposide D)CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C\C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4 INCHI for NP0082364 ((-)-Maejaposide D)InChI=1S/C69H110O32/c1-13-26(3)55(86)99-52-53(100-56(87)27(4)14-2)69-34(21-63(52,6)7)68(101-62(69)88)20-16-33-65(10)18-17-36(64(8,9)32(65)15-19-66(33,11)67(68,12)22-35(69)73)93-61-51(98-58-45(82)41(78)39(76)30(23-70)91-58)47(46(83)48(95-61)54(84)85)94-60-50(43(80)40(77)31(24-71)92-60)97-59-49(42(79)37(74)28(5)90-59)96-57-44(81)38(75)29(72)25-89-57/h13,27-53,57-62,70-83,88H,14-25H2,1-12H3,(H,84,85)/b26-13+/t27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48+,49?,50-,51-,52+,53+,57+,58+,59+,60+,61-,62+,65+,66-,67+,68+,69-/m1/s1 3D Structure for NP0082364 ((-)-Maejaposide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H110O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1451.6070 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1450.69802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-22-{[(2R)-2-methylbutanoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2E)-2-methylbut-2-enoyl]oxy}-22-{[(2R)-2-methylbutanoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C\C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H110O32/c1-13-26(3)55(86)99-52-53(100-56(87)27(4)14-2)69-34(21-63(52,6)7)68(101-62(69)88)20-16-33-65(10)18-17-36(64(8,9)32(65)15-19-66(33,11)67(68,12)22-35(69)73)93-61-51(98-58-45(82)41(78)39(76)30(23-70)91-58)47(46(83)48(95-61)54(84)85)94-60-50(43(80)40(77)31(24-71)92-60)97-59-49(42(79)37(74)28(5)90-59)96-57-44(81)38(75)29(72)25-89-57/h13,27-53,57-62,70-83,88H,14-25H2,1-12H3,(H,84,85)/b26-13+/t27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48+,49?,50-,51-,52+,53+,57+,58+,59+,60+,61-,62+,65+,66-,67+,68+,69-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VWZDRMJESNLWLD-OOQYSGLZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
