Showing NP-Card for PGL KIV (NP0021262)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:31:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021262 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PGL KIV | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PGL KIV is found in Mycobacterium sp. Based on a literature review very few articles have been published on PGL KIV. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021262 (PGL KIV)
Mrv1652307042107583D
193197 0 0 0 0 999 V2000
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M END
3D MOL for NP0021262 (PGL KIV)
RDKit 3D
193197 0 0 0 0 0 0 0 0999 V2000
-9.5709 -6.9066 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0021262 (PGL KIV)
Mrv1652307042107583D
193197 0 0 0 0 999 V2000
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14.7663 2.0024 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3484 0.2477 -2.0336 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9619 0.0083 -3.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4071 -0.4429 -1.0259 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0638 -0.5418 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3616 -1.8763 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8201 -0.4090 -0.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5819 0.9792 -0.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4576 1.3129 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5256 -1.8448 -0.0314 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7023 -3.2111 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7408 -3.6331 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 0.5990 -0.7673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1236 1.2843 -1.8718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8114 0.6095 -3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 2.0099 1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 2.3125 1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9656 2.3181 2.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9631 3.2124 2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4195 3.2053 3.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5114 4.1789 1.3545 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3458 4.9294 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2861 5.2829 2.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3459 6.0010 2.9927 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1626 7.0967 3.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6511 -6.2098 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5034 -7.9538 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4428 -6.6862 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5392 -7.2307 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5809 -6.6204 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8399 -4.4711 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7488 -5.1647 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0230 -4.7464 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7514 -6.4857 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6751 -5.0126 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3363 -5.6204 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 -0.8524 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4405 -1.6646 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8890 -1.0562 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7386 0.6782 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2359 1.3330 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3849 0.8675 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0400 -0.8383 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4552 0.4872 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9641 -1.2195 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5678 -1.4002 -3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7659 0.0751 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7820 -1.6213 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0052 -1.2893 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7848 1.4293 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0228 -0.3983 -4.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5760 -0.6621 -5.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3076 0.6843 -6.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7223 1.5698 -6.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1141 1.9619 -5.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3112 3.0990 -4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0882 3.0966 -4.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1370 2.8391 -2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8177 -0.1847 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4465 -0.5530 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0397 1.5959 3.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9226 1.3206 4.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0954 2.8919 3.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6055 -0.3436 3.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 -0.8991 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 1.8911 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6619 2.7235 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5371 -0.1220 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1415 1.4080 3.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 0.9053 3.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 2.0938 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 2.9065 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 1.8804 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3943 1.6542 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5553 -0.7793 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 -2.0716 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0015 -1.5957 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 -3.5115 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -4.1339 -3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 -3.1974 -4.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2220 -1.0591 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2633 0.7369 -3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 -0.1245 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0458 -0.0190 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3106 -3.0022 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4514 -2.9721 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8587 -4.2427 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1477 -3.8582 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2028 -2.1047 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8194 -0.2682 4.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -1.1586 5.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1295 0.4717 4.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5214 0.5129 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9886 1.0211 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4579 2.6720 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4016 3.8628 -3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0056 2.3909 -4.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0298 3.7128 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8899 2.2727 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1934 1.8212 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3611 -0.1394 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4594 -0.7549 -3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2904 -1.4768 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4351 -2.4690 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0332 -1.9907 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9328 -2.2864 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8242 -0.8189 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2848 2.4303 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2946 1.0650 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4907 0.8884 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4561 -1.4542 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8861 -4.7542 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 -3.4162 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5901 -3.1799 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -0.3450 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 1.2125 -3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 -0.3665 -3.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 0.4750 -3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 2.7053 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 3.2378 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0891 3.7042 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0082 4.3679 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7271 5.9238 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4947 5.0427 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5761 6.0318 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1945 4.9057 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9127 5.4086 3.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5404 6.4662 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7516 7.6765 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7600 6.6162 4.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4096 7.7553 4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
9 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 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
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 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
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 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
52 54 2 0 0 0 0
50 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
59 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
55 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
44 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
36 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
27 78 1 0 0 0 0
78 79 2 0 0 0 0
22 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
79 24 1 0 0 0 0
75 29 1 0 0 0 0
72 38 1 0 0 0 0
69 46 1 0 0 0 0
66 57 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
2 92 1 0 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
4 95 1 1 0 0 0
5 96 1 0 0 0 0
5 97 1 0 0 0 0
5 98 1 0 0 0 0
9 99 1 6 0 0 0
10100 1 0 0 0 0
10101 1 0 0 0 0
11102 1 0 0 0 0
11103 1 0 0 0 0
12104 1 0 0 0 0
12105 1 0 0 0 0
13106 1 0 0 0 0
13107 1 0 0 0 0
14108 1 6 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
15111 1 0 0 0 0
16112 1 1 0 0 0
17113 1 0 0 0 0
17114 1 0 0 0 0
18115 1 0 0 0 0
18116 1 0 0 0 0
18117 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
21121 1 0 0 0 0
21122 1 0 0 0 0
22123 1 1 0 0 0
23124 1 0 0 0 0
23125 1 0 0 0 0
25126 1 0 0 0 0
26127 1 0 0 0 0
29128 1 6 0 0 0
31129 1 1 0 0 0
32130 1 0 0 0 0
32131 1 0 0 0 0
32132 1 0 0 0 0
33133 1 6 0 0 0
35134 1 0 0 0 0
35135 1 0 0 0 0
35136 1 0 0 0 0
36137 1 1 0 0 0
38138 1 1 0 0 0
40139 1 6 0 0 0
41140 1 0 0 0 0
41141 1 0 0 0 0
41142 1 0 0 0 0
42143 1 6 0 0 0
43144 1 0 0 0 0
44145 1 1 0 0 0
46146 1 1 0 0 0
48147 1 1 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
49150 1 0 0 0 0
50151 1 6 0 0 0
53152 1 0 0 0 0
53153 1 0 0 0 0
53154 1 0 0 0 0
55155 1 1 0 0 0
57156 1 1 0 0 0
59157 1 1 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
61160 1 0 0 0 0
62161 1 6 0 0 0
63162 1 0 0 0 0
64163 1 6 0 0 0
65164 1 0 0 0 0
66165 1 6 0 0 0
68166 1 0 0 0 0
68167 1 0 0 0 0
68168 1 0 0 0 0
69169 1 6 0 0 0
71170 1 0 0 0 0
71171 1 0 0 0 0
71172 1 0 0 0 0
72173 1 1 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
74176 1 0 0 0 0
75177 1 6 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
77180 1 0 0 0 0
78181 1 0 0 0 0
79182 1 0 0 0 0
83183 1 6 0 0 0
84184 1 0 0 0 0
84185 1 0 0 0 0
84186 1 0 0 0 0
85187 1 0 0 0 0
85188 1 0 0 0 0
86189 1 0 0 0 0
86190 1 0 0 0 0
87191 1 0 0 0 0
87192 1 0 0 0 0
87193 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021262
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@]4([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC5=C([H])C([H])=C(C([H])=C5[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]4([H])OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H106O24/c1-17-22-34(5)58(69)81-42(25-21-20-24-33(4)44(19-3)71-11)31-43(82-59(70)35(6)23-18-2)30-40-26-28-41(29-27-40)83-61-56(75-15)53(49(72-12)37(8)78-61)86-62-55(74-14)51(46(66)36(7)77-62)85-63-57(76-16)54(50(38(9)79-63)80-39(10)65)87-60-52(73-13)48(68)47(67)45(32-64)84-60/h26-29,33-38,42-57,60-64,66-68H,17-25,30-32H2,1-16H3/t33-,34-,35-,36-,37+,38+,42+,43-,44+,45-,46-,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,57+,60+,61-,62-,63-/m1/s1
> <INCHI_KEY>
OAFPSPUPWUBNPY-RQKVYHMDSA-N
> <FORMULA>
C63H106O24
> <MOLECULAR_WEIGHT>
1247.517
> <EXACT_MASS>
1246.707404293
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
137.29677967012117
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,9R,10S)-1-(4-{[(2R,3S,4S,5R,6S)-4-{[(2R,3S,4S,5R,6R)-4-{[(2R,3S,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2R)-2-methylpentanoyl]oxy}dodecan-4-yl (2R)-2-methylpentanoate
> <ALOGPS_LOGP>
5.09
> <JCHEM_LOGP>
8.212989471333334
> <ALOGPS_LOGS>
-4.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.214507653903787
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.568289294338644
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083768900765
> <JCHEM_POLAR_SURFACE_AREA>
289.03999999999996
> <JCHEM_REFRACTIVITY>
310.64930000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,9R,10S)-1-(4-{[(2R,3S,4S,5R,6S)-4-{[(2R,3S,4S,5R,6R)-4-{[(2R,3S,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2R)-2-methylpentanoyl]oxy}dodecan-4-yl (2R)-2-methylpentanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021262 (PGL KIV)
RDKit 3D
193197 0 0 0 0 0 0 0 0999 V2000
-9.5709 -6.9066 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3439 -6.5339 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9566 -5.1239 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7707 -4.6284 2.1765 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5400 -5.4853 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5241 -3.2070 1.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 -2.8866 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4946 -2.2349 1.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0562 -0.8221 1.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8143 -0.7733 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7586 0.3953 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5532 0.0883 -1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9461 -0.2400 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8818 -0.5246 -2.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2294 -0.8732 -1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2049 0.6534 -3.5546 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1486 0.1057 -4.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5736 1.1795 -5.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1679 1.2524 -4.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1498 2.6387 -4.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6719 -0.0475 2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4003 1.3821 2.9000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0484 1.7779 3.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8344 1.4838 2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021262 (PGL KIV)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -9.571 -6.907 0.970 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.344 -6.534 1.810 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.957 -5.124 1.418 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.771 -4.628 2.176 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.540 -5.485 1.943 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.524 -3.207 1.857 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.361 -2.887 1.490 0.00 0.00 O+0 HETATM 8 O UNK 0 -7.495 -2.235 1.943 0.00 0.00 O+0 HETATM 9 C UNK 0 -7.056 -0.822 1.585 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.814 -0.773 0.243 0.00 0.00 C+0 HETATM 11 C UNK 0 -7.759 0.395 -0.598 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.553 0.088 -1.900 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.946 -0.240 -1.537 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.882 -0.525 -2.693 0.00 0.00 C+0 HETATM 15 C UNK 0 -12.229 -0.873 -2.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -11.205 0.653 -3.555 0.00 0.00 C+0 HETATM 17 C UNK 0 -12.149 0.106 -4.648 0.00 0.00 C+0 HETATM 18 C UNK 0 -12.574 1.180 -5.607 0.00 0.00 C+0 HETATM 19 O UNK 0 -10.168 1.252 -4.212 0.00 0.00 O+0 HETATM 20 C UNK 0 -10.150 2.639 -4.014 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.672 -0.048 2.664 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.400 1.382 2.900 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.048 1.778 3.344 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.834 1.484 2.616 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.106 0.313 2.920 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.904 0.010 2.366 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.296 0.870 1.432 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.068 0.511 0.922 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.329 1.319 0.045 0.00 0.00 C+0 HETATM 30 O UNK 0 0.300 2.353 0.815 0.00 0.00 O+0 HETATM 31 C UNK 0 1.210 1.832 1.683 0.00 0.00 C+0 HETATM 32 C UNK 0 0.717 0.921 2.749 0.00 0.00 C+0 HETATM 33 C UNK 0 2.363 1.258 0.882 0.00 0.00 C+0 HETATM 34 O UNK 0 3.440 0.977 1.689 0.00 0.00 O+0 HETATM 35 C UNK 0 4.465 1.873 1.394 0.00 0.00 C+0 HETATM 36 C UNK 0 1.863 0.110 0.057 0.00 0.00 C+0 HETATM 37 O UNK 0 2.909 -0.263 -0.786 0.00 0.00 O+0 HETATM 38 C UNK 0 3.203 -1.618 -0.734 0.00 0.00 C+0 HETATM 39 O UNK 0 3.191 -2.129 -2.004 0.00 0.00 O+0 HETATM 40 C UNK 0 4.344 -1.986 -2.728 0.00 0.00 C+0 HETATM 41 C UNK 0 5.046 -3.291 -3.067 0.00 0.00 C+0 HETATM 42 C UNK 0 5.306 -0.951 -2.229 0.00 0.00 C+0 HETATM 43 O UNK 0 4.807 0.343 -2.432 0.00 0.00 O+0 HETATM 44 C UNK 0 5.615 -1.135 -0.791 0.00 0.00 C+0 HETATM 45 O UNK 0 6.865 -1.706 -0.536 0.00 0.00 O+0 HETATM 46 C UNK 0 7.650 -0.920 0.338 0.00 0.00 C+0 HETATM 47 O UNK 0 7.962 -1.720 1.382 0.00 0.00 O+0 HETATM 48 C UNK 0 9.132 -2.405 1.376 0.00 0.00 C+0 HETATM 49 C UNK 0 9.164 -3.393 0.237 0.00 0.00 C+0 HETATM 50 C UNK 0 10.324 -1.456 1.293 0.00 0.00 C+0 HETATM 51 O UNK 0 10.448 -0.804 2.555 0.00 0.00 O+0 HETATM 52 C UNK 0 11.534 -1.095 3.351 0.00 0.00 C+0 HETATM 53 C UNK 0 11.740 -0.454 4.684 0.00 0.00 C+0 HETATM 54 O UNK 0 12.428 -1.919 3.017 0.00 0.00 O+0 HETATM 55 C UNK 0 10.173 -0.485 0.182 0.00 0.00 C+0 HETATM 56 O UNK 0 11.088 -0.722 -0.855 0.00 0.00 O+0 HETATM 57 C UNK 0 12.066 0.248 -0.961 0.00 0.00 C+0 HETATM 58 O UNK 0 11.978 0.976 -2.179 0.00 0.00 O+0 HETATM 59 C UNK 0 12.793 2.113 -1.938 0.00 0.00 C+0 HETATM 60 C UNK 0 12.698 3.036 -3.153 0.00 0.00 C+0 HETATM 61 O UNK 0 11.378 3.427 -3.342 0.00 0.00 O+0 HETATM 62 C UNK 0 14.244 1.737 -1.771 0.00 0.00 C+0 HETATM 63 O UNK 0 14.766 2.002 -0.528 0.00 0.00 O+0 HETATM 64 C UNK 0 14.348 0.248 -2.034 0.00 0.00 C+0 HETATM 65 O UNK 0 13.962 0.008 -3.335 0.00 0.00 O+0 HETATM 66 C UNK 0 13.407 -0.443 -1.026 0.00 0.00 C+0 HETATM 67 O UNK 0 14.064 -0.542 0.171 0.00 0.00 O+0 HETATM 68 C UNK 0 14.362 -1.876 0.428 0.00 0.00 C+0 HETATM 69 C UNK 0 8.820 -0.409 -0.418 0.00 0.00 C+0 HETATM 70 O UNK 0 8.582 0.979 -0.635 0.00 0.00 O+0 HETATM 71 C UNK 0 8.458 1.313 -1.954 0.00 0.00 C+0 HETATM 72 C UNK 0 4.526 -1.845 -0.031 0.00 0.00 C+0 HETATM 73 O UNK 0 4.702 -3.211 0.042 0.00 0.00 O+0 HETATM 74 C UNK 0 4.741 -3.633 1.344 0.00 0.00 C+0 HETATM 75 C UNK 0 0.683 0.599 -0.767 0.00 0.00 C+0 HETATM 76 O UNK 0 1.124 1.284 -1.872 0.00 0.00 O+0 HETATM 77 C UNK 0 0.811 0.610 -3.059 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.999 2.010 1.126 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.236 2.313 1.700 0.00 0.00 C+0 HETATM 80 O UNK 0 -7.966 2.318 2.008 0.00 0.00 O+0 HETATM 81 C UNK 0 -8.963 3.212 2.331 0.00 0.00 C+0 HETATM 82 O UNK 0 -9.419 3.205 3.497 0.00 0.00 O+0 HETATM 83 C UNK 0 -9.511 4.179 1.355 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.346 4.929 0.670 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.286 5.283 2.072 0.00 0.00 C+0 HETATM 86 C UNK 0 -9.346 6.001 2.993 0.00 0.00 C+0 HETATM 87 C UNK 0 -10.163 7.097 3.693 0.00 0.00 C+0 HETATM 88 H UNK 0 -9.651 -6.210 0.106 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.503 -7.954 0.651 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.443 -6.686 1.638 0.00 0.00 H+0 HETATM 91 H UNK 0 -7.539 -7.231 1.493 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.581 -6.620 2.890 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.840 -4.471 1.525 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.749 -5.165 0.307 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.023 -4.746 3.272 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.751 -6.486 2.358 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.675 -5.013 2.417 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.336 -5.620 0.860 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.037 -0.852 1.373 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.441 -1.665 -0.330 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.889 -1.056 0.482 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.739 0.678 -0.948 0.00 0.00 H+0 HETATM 103 H UNK 0 -8.236 1.333 -0.262 0.00 0.00 H+0 HETATM 104 H UNK 0 -8.385 0.868 -2.634 0.00 0.00 H+0 HETATM 105 H UNK 0 -8.040 -0.838 -2.286 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.455 0.487 -0.884 0.00 0.00 H+0 HETATM 107 H UNK 0 -9.964 -1.220 -0.953 0.00 0.00 H+0 HETATM 108 H UNK 0 -10.568 -1.400 -3.258 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.766 0.075 -1.828 0.00 0.00 H+0 HETATM 110 H UNK 0 -12.782 -1.621 -2.575 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.005 -1.289 -0.991 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.785 1.429 -2.983 0.00 0.00 H+0 HETATM 113 H UNK 0 -13.023 -0.398 -4.184 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.576 -0.662 -5.197 0.00 0.00 H+0 HETATM 115 H UNK 0 -13.308 0.684 -6.303 0.00 0.00 H+0 HETATM 116 H UNK 0 -11.722 1.570 -6.178 0.00 0.00 H+0 HETATM 117 H UNK 0 -13.114 1.962 -5.019 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.311 3.099 -4.555 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.088 3.097 -4.401 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.137 2.839 -2.923 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.818 -0.185 2.661 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.447 -0.553 3.687 0.00 0.00 H+0 HETATM 123 H UNK 0 -8.040 1.596 3.877 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.923 1.321 4.385 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.095 2.892 3.630 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.606 -0.344 3.654 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.380 -0.899 2.628 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.018 1.891 -0.588 0.00 0.00 H+0 HETATM 129 H UNK 0 1.662 2.724 2.222 0.00 0.00 H+0 HETATM 130 H UNK 0 0.537 -0.122 2.442 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.142 1.408 3.258 0.00 0.00 H+0 HETATM 132 H UNK 0 1.517 0.905 3.554 0.00 0.00 H+0 HETATM 133 H UNK 0 2.620 2.094 0.159 0.00 0.00 H+0 HETATM 134 H UNK 0 4.067 2.906 1.621 0.00 0.00 H+0 HETATM 135 H UNK 0 4.558 1.880 0.267 0.00 0.00 H+0 HETATM 136 H UNK 0 5.394 1.654 1.915 0.00 0.00 H+0 HETATM 137 H UNK 0 1.555 -0.779 0.657 0.00 0.00 H+0 HETATM 138 H UNK 0 2.410 -2.072 -0.061 0.00 0.00 H+0 HETATM 139 H UNK 0 4.002 -1.596 -3.746 0.00 0.00 H+0 HETATM 140 H UNK 0 5.893 -3.511 -2.383 0.00 0.00 H+0 HETATM 141 H UNK 0 4.340 -4.134 -3.203 0.00 0.00 H+0 HETATM 142 H UNK 0 5.548 -3.197 -4.082 0.00 0.00 H+0 HETATM 143 H UNK 0 6.222 -1.059 -2.878 0.00 0.00 H+0 HETATM 144 H UNK 0 5.263 0.737 -3.232 0.00 0.00 H+0 HETATM 145 H UNK 0 5.672 -0.125 -0.295 0.00 0.00 H+0 HETATM 146 H UNK 0 7.046 -0.019 0.649 0.00 0.00 H+0 HETATM 147 H UNK 0 9.311 -3.002 2.304 0.00 0.00 H+0 HETATM 148 H UNK 0 9.451 -2.972 -0.729 0.00 0.00 H+0 HETATM 149 H UNK 0 9.859 -4.243 0.435 0.00 0.00 H+0 HETATM 150 H UNK 0 8.148 -3.858 0.106 0.00 0.00 H+0 HETATM 151 H UNK 0 11.203 -2.105 1.162 0.00 0.00 H+0 HETATM 152 H UNK 0 12.819 -0.268 4.795 0.00 0.00 H+0 HETATM 153 H UNK 0 11.440 -1.159 5.487 0.00 0.00 H+0 HETATM 154 H UNK 0 11.130 0.472 4.780 0.00 0.00 H+0 HETATM 155 H UNK 0 10.521 0.513 0.609 0.00 0.00 H+0 HETATM 156 H UNK 0 11.989 1.021 -0.185 0.00 0.00 H+0 HETATM 157 H UNK 0 12.458 2.672 -1.059 0.00 0.00 H+0 HETATM 158 H UNK 0 13.402 3.863 -3.103 0.00 0.00 H+0 HETATM 159 H UNK 0 13.006 2.391 -4.020 0.00 0.00 H+0 HETATM 160 H UNK 0 11.030 3.713 -2.444 0.00 0.00 H+0 HETATM 161 H UNK 0 14.890 2.273 -2.511 0.00 0.00 H+0 HETATM 162 H UNK 0 14.193 1.821 0.235 0.00 0.00 H+0 HETATM 163 H UNK 0 15.361 -0.139 -1.779 0.00 0.00 H+0 HETATM 164 H UNK 0 14.459 -0.755 -3.712 0.00 0.00 H+0 HETATM 165 H UNK 0 13.290 -1.477 -1.458 0.00 0.00 H+0 HETATM 166 H UNK 0 13.435 -2.469 0.469 0.00 0.00 H+0 HETATM 167 H UNK 0 15.033 -1.991 1.286 0.00 0.00 H+0 HETATM 168 H UNK 0 14.933 -2.286 -0.455 0.00 0.00 H+0 HETATM 169 H UNK 0 8.824 -0.819 -1.479 0.00 0.00 H+0 HETATM 170 H UNK 0 8.285 2.430 -2.003 0.00 0.00 H+0 HETATM 171 H UNK 0 9.295 1.065 -2.607 0.00 0.00 H+0 HETATM 172 H UNK 0 7.491 0.888 -2.321 0.00 0.00 H+0 HETATM 173 H UNK 0 4.456 -1.454 1.005 0.00 0.00 H+0 HETATM 174 H UNK 0 4.886 -4.754 1.411 0.00 0.00 H+0 HETATM 175 H UNK 0 3.825 -3.416 1.924 0.00 0.00 H+0 HETATM 176 H UNK 0 5.590 -3.180 1.892 0.00 0.00 H+0 HETATM 177 H UNK 0 0.184 -0.345 -1.140 0.00 0.00 H+0 HETATM 178 H UNK 0 1.187 1.212 -3.905 0.00 0.00 H+0 HETATM 179 H UNK 0 1.380 -0.367 -3.111 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.276 0.475 -3.198 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.556 2.705 0.394 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.703 3.238 1.388 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.089 3.704 0.541 0.00 0.00 H+0 HETATM 184 H UNK 0 -8.008 4.368 -0.229 0.00 0.00 H+0 HETATM 185 H UNK 0 -8.727 5.924 0.406 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.495 5.043 1.361 0.00 0.00 H+0 HETATM 187 H UNK 0 -10.576 6.032 1.278 0.00 0.00 H+0 HETATM 188 H UNK 0 -11.194 4.906 2.576 0.00 0.00 H+0 HETATM 189 H UNK 0 -8.913 5.409 3.799 0.00 0.00 H+0 HETATM 190 H UNK 0 -8.540 6.466 2.375 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.752 7.676 2.965 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.760 6.616 4.486 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.410 7.755 4.216 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 92 CONECT 3 2 4 93 94 CONECT 4 3 5 6 95 CONECT 5 4 96 97 98 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 21 99 CONECT 10 9 11 100 101 CONECT 11 10 12 102 103 CONECT 12 11 13 104 105 CONECT 13 12 14 106 107 CONECT 14 13 15 16 108 CONECT 15 14 109 110 111 CONECT 16 14 17 19 112 CONECT 17 16 18 113 114 CONECT 18 17 115 116 117 CONECT 19 16 20 CONECT 20 19 118 119 120 CONECT 21 9 22 121 122 CONECT 22 21 23 80 123 CONECT 23 22 24 124 125 CONECT 24 23 25 79 CONECT 25 24 26 126 CONECT 26 25 27 127 CONECT 27 26 28 78 CONECT 28 27 29 CONECT 29 28 30 75 128 CONECT 30 29 31 CONECT 31 30 32 33 129 CONECT 32 31 130 131 132 CONECT 33 31 34 36 133 CONECT 34 33 35 CONECT 35 34 134 135 136 CONECT 36 33 37 75 137 CONECT 37 36 38 CONECT 38 37 39 72 138 CONECT 39 38 40 CONECT 40 39 41 42 139 CONECT 41 40 140 141 142 CONECT 42 40 43 44 143 CONECT 43 42 144 CONECT 44 42 45 72 145 CONECT 45 44 46 CONECT 46 45 47 69 146 CONECT 47 46 48 CONECT 48 47 49 50 147 CONECT 49 48 148 149 150 CONECT 50 48 51 55 151 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 152 153 154 CONECT 54 52 CONECT 55 50 56 69 155 CONECT 56 55 57 CONECT 57 56 58 66 156 CONECT 58 57 59 CONECT 59 58 60 62 157 CONECT 60 59 61 158 159 CONECT 61 60 160 CONECT 62 59 63 64 161 CONECT 63 62 162 CONECT 64 62 65 66 163 CONECT 65 64 164 CONECT 66 64 67 57 165 CONECT 67 66 68 CONECT 68 67 166 167 168 CONECT 69 55 70 46 169 CONECT 70 69 71 CONECT 71 70 170 171 172 CONECT 72 44 73 38 173 CONECT 73 72 74 CONECT 74 73 174 175 176 CONECT 75 36 76 29 177 CONECT 76 75 77 CONECT 77 76 178 179 180 CONECT 78 27 79 181 CONECT 79 78 24 182 CONECT 80 22 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 183 CONECT 84 83 184 185 186 CONECT 85 83 86 187 188 CONECT 86 85 87 189 190 CONECT 87 86 191 192 193 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 4 CONECT 96 5 CONECT 97 5 CONECT 98 5 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 12 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 15 CONECT 112 16 CONECT 113 17 CONECT 114 17 CONECT 115 18 CONECT 116 18 CONECT 117 18 CONECT 118 20 CONECT 119 20 CONECT 120 20 CONECT 121 21 CONECT 122 21 CONECT 123 22 CONECT 124 23 CONECT 125 23 CONECT 126 25 CONECT 127 26 CONECT 128 29 CONECT 129 31 CONECT 130 32 CONECT 131 32 CONECT 132 32 CONECT 133 33 CONECT 134 35 CONECT 135 35 CONECT 136 35 CONECT 137 36 CONECT 138 38 CONECT 139 40 CONECT 140 41 CONECT 141 41 CONECT 142 41 CONECT 143 42 CONECT 144 43 CONECT 145 44 CONECT 146 46 CONECT 147 48 CONECT 148 49 CONECT 149 49 CONECT 150 49 CONECT 151 50 CONECT 152 53 CONECT 153 53 CONECT 154 53 CONECT 155 55 CONECT 156 57 CONECT 157 59 CONECT 158 60 CONECT 159 60 CONECT 160 61 CONECT 161 62 CONECT 162 63 CONECT 163 64 CONECT 164 65 CONECT 165 66 CONECT 166 68 CONECT 167 68 CONECT 168 68 CONECT 169 69 CONECT 170 71 CONECT 171 71 CONECT 172 71 CONECT 173 72 CONECT 174 74 CONECT 175 74 CONECT 176 74 CONECT 177 75 CONECT 178 77 CONECT 179 77 CONECT 180 77 CONECT 181 78 CONECT 182 79 CONECT 183 83 CONECT 184 84 CONECT 185 84 CONECT 186 84 CONECT 187 85 CONECT 188 85 CONECT 189 86 CONECT 190 86 CONECT 191 87 CONECT 192 87 CONECT 193 87 MASTER 0 0 0 0 0 0 0 0 193 0 394 0 END SMILES for NP0021262 (PGL KIV)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@]([H])(O[C@]4([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC5=C([H])C([H])=C(C([H])=C5[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@@]4([H])OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0021262 (PGL KIV)InChI=1S/C63H106O24/c1-17-22-34(5)58(69)81-42(25-21-20-24-33(4)44(19-3)71-11)31-43(82-59(70)35(6)23-18-2)30-40-26-28-41(29-27-40)83-61-56(75-15)53(49(72-12)37(8)78-61)86-62-55(74-14)51(46(66)36(7)77-62)85-63-57(76-16)54(50(38(9)79-63)80-39(10)65)87-60-52(73-13)48(68)47(67)45(32-64)84-60/h26-29,33-38,42-57,60-64,66-68H,17-25,30-32H2,1-16H3/t33-,34-,35-,36-,37+,38+,42+,43-,44+,45-,46-,47-,48+,49-,50+,51+,52-,53+,54-,55+,56+,57+,60+,61-,62-,63-/m1/s1 3D Structure for NP0021262 (PGL KIV) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C63H106O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1247.5170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1246.70740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4S,9R,10S)-1-(4-{[(2R,3S,4S,5R,6S)-4-{[(2R,3S,4S,5R,6R)-4-{[(2R,3S,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2R)-2-methylpentanoyl]oxy}dodecan-4-yl (2R)-2-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4S,9R,10S)-1-(4-{[(2R,3S,4S,5R,6S)-4-{[(2R,3S,4S,5R,6R)-4-{[(2R,3S,4R,5S,6S)-5-(acetyloxy)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy}-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-{[(2R)-2-methylpentanoyl]oxy}dodecan-4-yl (2R)-2-methylpentanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(O[C@H]2OC(C)[C@@H](OC)C(O[C@H]3OC(C)[C@@H](O)C(O[C@H]4OC(C)[C@H](OC(C)=O)C(O[C@@H]5OC(CO)[C@@H](O)C(O)C5OC)C4OC)C3OC)C2OC)C=C1)OC(=O)C(C)CCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H106O24/c1-17-22-34(5)58(69)81-42(25-21-20-24-33(4)44(19-3)71-11)31-43(82-59(70)35(6)23-18-2)30-40-26-28-41(29-27-40)83-61-56(75-15)53(49(72-12)37(8)78-61)86-62-55(74-14)51(46(66)36(7)77-62)85-63-57(76-16)54(50(38(9)79-63)80-39(10)65)87-60-52(73-13)48(68)47(67)45(32-64)84-60/h26-29,33-38,42-57,60-64,66-68H,17-25,30-32H2,1-16H3/t33?,34?,35?,36?,37?,38?,42?,43?,44?,45?,46-,47-,48?,49-,50+,51?,52?,53?,54?,55?,56?,57?,60+,61-,62-,63-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OAFPSPUPWUBNPY-RQKVYHMDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445233 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586735 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
