Showing NP-Card for [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate (NP0023595)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:39:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023595 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate is found in Cyanobacterium. Based on a literature review very few articles have been published on 2-(hexadecanoyloxy)-3-{[6-({[4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)
Mrv1652307042108193D
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58161 1 6 0 0 0
59162 1 0 0 0 0
60163 1 1 0 0 0
61164 1 0 0 0 0
62165 1 1 0 0 0
63166 1 0 0 0 0
67167 1 0 0 0 0
67168 1 0 0 0 0
68169 1 0 0 0 0
68170 1 0 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
70173 1 0 0 0 0
70174 1 0 0 0 0
71175 1 0 0 0 0
71176 1 0 0 0 0
72177 1 0 0 0 0
72178 1 0 0 0 0
73179 1 0 0 0 0
73180 1 0 0 0 0
74181 1 0 0 0 0
74182 1 0 0 0 0
75183 1 0 0 0 0
75184 1 0 0 0 0
76185 1 0 0 0 0
76186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
78189 1 0 0 0 0
78190 1 0 0 0 0
79191 1 0 0 0 0
79192 1 0 0 0 0
80193 1 0 0 0 0
80194 1 0 0 0 0
81195 1 0 0 0 0
81196 1 0 0 0 0
81197 1 0 0 0 0
M END
3D MOL for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)
RDKit 3D
197198 0 0 0 0 0 0 0 0999 V2000
-2.1897 2.8370 -2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4803 2.0230 -3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2357 0.4702 2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 1.5920 1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8547 1.9405 2.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 2.4357 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8215 2.0154 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 2.7105 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 4.1319 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7717 5.1755 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8629 6.5652 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 6.7869 -2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 6.7667 -1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 7.8655 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4708 5.7001 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 5.1286 2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 4.1679 3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 -0.3670 4.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3216 0.9369 5.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 -0.7323 6.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1403 -3.0151 7.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.6610 1.4190 -8.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7567 0.7158 -7.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7258 2.4295 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7344 0.8928 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 2.4624 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 2.1050 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0091 4.4097 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 4.3133 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 5.2287 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 5.0746 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 6.6500 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 7.3209 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 6.1572 -3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2253 5.7991 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3530 6.3567 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 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 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
37 56 1 0
56 57 1 0
27 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
22 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 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
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
62 25 1 0
56 30 1 0
1 82 1 0
1 83 1 0
1 84 1 0
2 85 1 0
2 86 1 0
3 87 1 0
4 88 1 0
5 89 1 0
5 90 1 0
6 91 1 0
7 92 1 0
8 93 1 0
8 94 1 0
9 95 1 0
10 96 1 0
11 97 1 0
11 98 1 0
12 99 1 0
12100 1 0
13101 1 0
13102 1 0
14103 1 0
14104 1 0
15105 1 0
15106 1 0
16107 1 0
16108 1 0
17109 1 0
17110 1 0
21111 1 0
21112 1 0
22113 1 1
23114 1 0
23115 1 0
25116 1 6
27117 1 6
28118 1 0
28119 1 0
30120 1 1
32121 1 1
33122 1 0
33123 1 0
34124 1 0
35125 1 6
36126 1 0
37127 1 1
41128 1 0
41129 1 0
42130 1 0
42131 1 0
43132 1 0
43133 1 0
44134 1 0
44135 1 0
45136 1 0
45137 1 0
46138 1 0
46139 1 0
47140 1 0
47141 1 0
48142 1 0
48143 1 0
49144 1 0
49145 1 0
50146 1 0
50147 1 0
51148 1 0
51149 1 0
52150 1 0
52151 1 0
53152 1 0
53153 1 0
54154 1 0
54155 1 0
55156 1 0
55157 1 0
55158 1 0
56159 1 1
57160 1 0
58161 1 6
59162 1 0
60163 1 1
61164 1 0
62165 1 1
63166 1 0
67167 1 0
67168 1 0
68169 1 0
68170 1 0
69171 1 0
69172 1 0
70173 1 0
70174 1 0
71175 1 0
71176 1 0
72177 1 0
72178 1 0
73179 1 0
73180 1 0
74181 1 0
74182 1 0
75183 1 0
75184 1 0
76185 1 0
76186 1 0
77187 1 0
77188 1 0
78189 1 0
78190 1 0
79191 1 0
79192 1 0
80193 1 0
80194 1 0
81195 1 0
81196 1 0
81197 1 0
M END
3D SDF for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)
Mrv1652307042108193D
197198 0 0 0 0 999 V2000
-2.1897 2.8370 -2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5534 1.6909 -5.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6519 2.5707 -6.1796 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0029 2.0102 -7.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2797 1.8441 -7.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 2.1797 -6.4767 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1876 0.9748 -6.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3758 0.2110 -5.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 0.2828 -4.0049 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1123 -1.0420 -3.8325 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3305 -1.4542 -2.6991 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8637 -1.4450 -1.2993 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2033 -0.1464 -0.7101 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7573 -0.0708 0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9922 -0.6273 1.7929 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8035 -2.0613 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -2.9149 1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2871 -4.0018 5.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7486 -2.9652 5.7748 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4210 -1.9105 5.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 -0.6825 5.6137 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1873 0.2302 5.9001 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0764 0.2800 4.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -0.8168 4.7126 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6983 -1.4336 3.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6645 -2.4475 3.4121 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3334 -3.5367 2.4450 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3788 -4.4769 2.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9777 -1.8116 2.9738 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0036 -2.4943 3.6093 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0188 -0.3674 3.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2357 0.4702 2.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6582 1.5920 1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8547 1.9405 2.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 2.4357 1.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8215 2.0154 -0.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9356 2.7105 -1.2131 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0063 4.1319 -1.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7717 5.1755 -0.5054 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8629 6.5652 -1.1744 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8844 6.7869 -2.2523 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4263 6.7667 -1.8911 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0884 7.8655 -0.9023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3283 7.9942 -0.5491 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1322 6.9369 0.0403 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8377 6.3786 1.3690 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4708 5.7001 1.4762 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5954 5.1286 2.9067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5238 4.1679 3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 -0.3670 4.8690 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3216 0.9369 5.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2015 -0.7323 6.9012 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2968 0.5533 7.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7170 -1.7009 7.9115 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7308 -1.1187 8.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 -3.0151 7.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4885 -3.1794 7.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5313 -3.1381 3.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6743 -3.4526 2.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9211 -4.6502 2.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6424 -2.3684 2.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5924 -2.9697 1.2825 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6320 -1.9816 0.8468 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5307 -2.5687 -0.1862 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7873 -2.9385 -1.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8103 -3.5191 -2.4315 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1198 -3.8630 -3.7384 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0173 -4.8489 -3.5919 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3350 -5.1563 -4.9150 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2213 -6.1539 -4.5803 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4337 -6.5324 -5.8047 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3465 -7.4873 -5.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3250 -6.9837 -4.4987 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4546 -5.8561 -4.9256 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0783 -4.5509 -5.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 2.3932 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 2.7970 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 3.8907 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 1.1993 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 2.6148 -3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2083 0.7547 -3.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 1.2037 -6.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 3.1627 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3434 3.3952 -6.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 1.6840 -8.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 1.4190 -8.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 3.0079 -6.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 2.4233 -5.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7567 0.7158 -7.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -0.6605 -5.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7032 0.2936 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1688 1.1674 -3.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4686 -1.2058 -4.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 -1.8534 -3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7129 -1.0328 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0735 -2.5872 -2.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 -2.0746 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -1.8916 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 0.5966 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9779 0.3397 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 1.0405 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8415 -0.4161 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -0.0876 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4481 -0.2477 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 -4.3773 1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -4.5442 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 -5.1509 3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6820 -4.9618 5.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2767 -4.1876 5.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1301 -3.9004 5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3648 -0.2057 4.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 -0.2024 6.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 1.2680 6.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 -1.5178 5.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 -2.8937 4.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2844 -3.1656 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3953 -4.0811 2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1385 -5.3239 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1318 -1.8212 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3847 -1.9584 4.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0554 -0.0955 3.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7258 2.4295 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 3.4516 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8947 2.2223 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 0.8928 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 2.4624 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 2.1050 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0091 4.4097 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2970 4.3133 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 5.2287 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 5.0746 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 6.6500 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7303 7.3209 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0949 6.1572 -3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 7.8473 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 6.8547 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 5.7991 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3351 8.8248 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8018 7.9437 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3724 8.8892 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8867 8.4809 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2252 7.3241 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 6.0385 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 7.1939 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6424 5.6247 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 6.3567 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 4.8727 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 5.9937 3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 4.6772 3.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2057 3.3974 3.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9241 3.7183 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 4.7344 3.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9042 -0.9783 5.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4524 1.5500 4.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8636 -0.8685 6.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1692 0.6283 8.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -1.8668 8.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 -1.7630 8.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5592 -3.8385 7.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7620 -4.0297 6.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1142 -1.4790 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2257 -2.0982 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0892 -3.8316 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -3.2918 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2573 -1.7386 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1954 -1.0082 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3591 -1.8798 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0284 -3.4927 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 -2.0318 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0057 -3.7063 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5581 -2.7217 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2434 -4.4117 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9021 -4.3029 -4.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7860 -2.9377 -4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 -4.4126 -2.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8710 -4.2440 -5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5693 -5.7716 -3.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7312 -7.1130 -4.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1016 -5.6424 -6.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1768 -7.0685 -6.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 -7.7329 -6.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 -8.4853 -5.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8290 -6.6508 -3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 -7.8271 -4.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 -6.1510 -5.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 -5.6673 -4.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 -4.4148 -6.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 -3.7570 -4.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -4.3198 -4.7475 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
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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
32 33 1 0 0 0 0
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32 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 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
47 48 1 0 0 0 0
48 49 1 0 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
54 55 1 0 0 0 0
37 56 1 0 0 0 0
56 57 1 0 0 0 0
27 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
22 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 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
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
62 25 1 0 0 0 0
56 30 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 0 0 0 0
5 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
8 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
11 98 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
17110 1 0 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
22113 1 1 0 0 0
23114 1 0 0 0 0
23115 1 0 0 0 0
25116 1 6 0 0 0
27117 1 6 0 0 0
28118 1 0 0 0 0
28119 1 0 0 0 0
30120 1 1 0 0 0
32121 1 1 0 0 0
33122 1 0 0 0 0
33123 1 0 0 0 0
34124 1 0 0 0 0
35125 1 6 0 0 0
36126 1 0 0 0 0
37127 1 1 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
42130 1 0 0 0 0
42131 1 0 0 0 0
43132 1 0 0 0 0
43133 1 0 0 0 0
44134 1 0 0 0 0
44135 1 0 0 0 0
45136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
47140 1 0 0 0 0
47141 1 0 0 0 0
48142 1 0 0 0 0
48143 1 0 0 0 0
49144 1 0 0 0 0
49145 1 0 0 0 0
50146 1 0 0 0 0
50147 1 0 0 0 0
51148 1 0 0 0 0
51149 1 0 0 0 0
52150 1 0 0 0 0
52151 1 0 0 0 0
53152 1 0 0 0 0
53153 1 0 0 0 0
54154 1 0 0 0 0
54155 1 0 0 0 0
55156 1 0 0 0 0
55157 1 0 0 0 0
55158 1 0 0 0 0
56159 1 1 0 0 0
57160 1 0 0 0 0
58161 1 6 0 0 0
59162 1 0 0 0 0
60163 1 1 0 0 0
61164 1 0 0 0 0
62165 1 1 0 0 0
63166 1 0 0 0 0
67167 1 0 0 0 0
67168 1 0 0 0 0
68169 1 0 0 0 0
68170 1 0 0 0 0
69171 1 0 0 0 0
69172 1 0 0 0 0
70173 1 0 0 0 0
70174 1 0 0 0 0
71175 1 0 0 0 0
71176 1 0 0 0 0
72177 1 0 0 0 0
72178 1 0 0 0 0
73179 1 0 0 0 0
73180 1 0 0 0 0
74181 1 0 0 0 0
74182 1 0 0 0 0
75183 1 0 0 0 0
75184 1 0 0 0 0
76185 1 0 0 0 0
76186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
78189 1 0 0 0 0
78190 1 0 0 0 0
79191 1 0 0 0 0
79192 1 0 0 0 0
80193 1 0 0 0 0
80194 1 0 0 0 0
81195 1 0 0 0 0
81196 1 0 0 0 0
81197 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023595
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H116O16/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-55(67)75-49-52(78-56(68)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)50-76-64-61(73)60(72)58(70)54(80-64)51-77-65-62(74)63(59(71)53(48-66)79-65)81-57(69)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,52-54,58-66,70-74H,4-6,8-9,11-15,17-18,20-24,27-51H2,1-3H3/b10-7-,19-16-,26-25-/t52-,53-,54+,58-,59-,60-,61-,62+,63+,64-,65-/m0/s1
> <INCHI_KEY>
LUJVGUPZCJTKPB-FJYSWILXSA-N
> <FORMULA>
C65H116O16
> <MOLECULAR_WEIGHT>
1153.627
> <EXACT_MASS>
1152.826337655
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
197
> <JCHEM_AVERAGE_POLARIZABILITY>
132.81355929214095
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-{[(2S,3S,4S,5R,6R)-6-({[(2S,3R,4R,5S,6S)-4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
8.24
> <JCHEM_LOGP>
15.185848752999997
> <ALOGPS_LOGS>
-6.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.451524522553502
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.932965787875771
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981102792265598
> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999996
> <JCHEM_REFRACTIVITY>
318.66870000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.37e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-{[(2S,3S,4S,5R,6R)-6-({[(2S,3R,4R,5S,6S)-4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)
RDKit 3D
197198 0 0 0 0 0 0 0 0999 V2000
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78189 1 0
78190 1 0
79191 1 0
79192 1 0
80193 1 0
80194 1 0
81195 1 0
81196 1 0
81197 1 0
M END
PDB for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)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 -2.190 2.837 -2.162 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.480 2.023 -3.251 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.483 1.442 -4.154 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.553 1.691 -5.441 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.652 2.571 -6.180 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.003 2.010 -7.359 0.00 0.00 C+0 HETATM 7 C UNK 0 0.280 1.844 -7.508 0.00 0.00 C+0 HETATM 8 C UNK 0 1.321 2.180 -6.477 0.00 0.00 C+0 HETATM 9 C UNK 0 2.188 0.975 -6.383 0.00 0.00 C+0 HETATM 10 C UNK 0 2.376 0.211 -5.402 0.00 0.00 C+0 HETATM 11 C UNK 0 1.759 0.283 -4.005 0.00 0.00 C+0 HETATM 12 C UNK 0 1.112 -1.042 -3.833 0.00 0.00 C+0 HETATM 13 C UNK 0 0.331 -1.454 -2.699 0.00 0.00 C+0 HETATM 14 C UNK 0 0.864 -1.445 -1.299 0.00 0.00 C+0 HETATM 15 C UNK 0 1.203 -0.146 -0.710 0.00 0.00 C+0 HETATM 16 C UNK 0 1.757 -0.071 0.663 0.00 0.00 C+0 HETATM 17 C UNK 0 0.992 -0.627 1.793 0.00 0.00 C+0 HETATM 18 C UNK 0 0.804 -2.061 1.879 0.00 0.00 C+0 HETATM 19 O UNK 0 1.429 -2.915 1.219 0.00 0.00 O+0 HETATM 20 O UNK 0 -0.154 -2.557 2.756 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.396 -3.961 2.846 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.568 -4.127 3.793 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.287 -4.002 5.203 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.626 -2.960 5.737 0.00 0.00 O+0 HETATM 25 C UNK 0 0.749 -2.965 5.775 0.00 0.00 C+0 HETATM 26 O UNK 0 1.421 -1.911 5.215 0.00 0.00 O+0 HETATM 27 C UNK 0 1.037 -0.683 5.614 0.00 0.00 C+0 HETATM 28 C UNK 0 2.187 0.230 5.900 0.00 0.00 C+0 HETATM 29 O UNK 0 3.076 0.280 4.853 0.00 0.00 O+0 HETATM 30 C UNK 0 3.890 -0.817 4.713 0.00 0.00 C+0 HETATM 31 O UNK 0 3.698 -1.434 3.488 0.00 0.00 O+0 HETATM 32 C UNK 0 4.665 -2.447 3.412 0.00 0.00 C+0 HETATM 33 C UNK 0 4.333 -3.537 2.445 0.00 0.00 C+0 HETATM 34 O UNK 0 5.379 -4.477 2.468 0.00 0.00 O+0 HETATM 35 C UNK 0 5.978 -1.812 2.974 0.00 0.00 C+0 HETATM 36 O UNK 0 7.004 -2.494 3.609 0.00 0.00 O+0 HETATM 37 C UNK 0 6.019 -0.367 3.477 0.00 0.00 C+0 HETATM 38 O UNK 0 5.236 0.470 2.664 0.00 0.00 O+0 HETATM 39 C UNK 0 5.658 1.592 2.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.855 1.940 2.104 0.00 0.00 O+0 HETATM 41 C UNK 0 4.745 2.436 1.136 0.00 0.00 C+0 HETATM 42 C UNK 0 4.822 2.015 -0.276 0.00 0.00 C+0 HETATM 43 C UNK 0 3.936 2.711 -1.213 0.00 0.00 C+0 HETATM 44 C UNK 0 4.006 4.132 -1.523 0.00 0.00 C+0 HETATM 45 C UNK 0 3.772 5.176 -0.505 0.00 0.00 C+0 HETATM 46 C UNK 0 3.863 6.565 -1.174 0.00 0.00 C+0 HETATM 47 C UNK 0 2.884 6.787 -2.252 0.00 0.00 C+0 HETATM 48 C UNK 0 1.426 6.767 -1.891 0.00 0.00 C+0 HETATM 49 C UNK 0 1.088 7.865 -0.902 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.328 7.994 -0.549 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.132 6.937 0.040 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.838 6.379 1.369 0.00 0.00 C+0 HETATM 53 C UNK 0 0.471 5.700 1.476 0.00 0.00 C+0 HETATM 54 C UNK 0 0.595 5.129 2.907 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.524 4.168 3.133 0.00 0.00 C+0 HETATM 56 C UNK 0 5.363 -0.367 4.869 0.00 0.00 C+0 HETATM 57 O UNK 0 5.322 0.937 5.346 0.00 0.00 O+0 HETATM 58 C UNK 0 0.202 -0.732 6.901 0.00 0.00 C+0 HETATM 59 O UNK 0 0.297 0.553 7.457 0.00 0.00 O+0 HETATM 60 C UNK 0 0.717 -1.701 7.912 0.00 0.00 C+0 HETATM 61 O UNK 0 1.731 -1.119 8.652 0.00 0.00 O+0 HETATM 62 C UNK 0 1.140 -3.015 7.291 0.00 0.00 C+0 HETATM 63 O UNK 0 2.489 -3.179 7.356 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.531 -3.138 3.366 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.674 -3.453 2.698 0.00 0.00 C+0 HETATM 66 O UNK 0 -3.921 -4.650 2.413 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.642 -2.368 2.297 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.592 -2.970 1.283 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.632 -1.982 0.847 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.531 -2.569 -0.186 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.787 -2.938 -1.445 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.810 -3.519 -2.432 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.120 -3.863 -3.738 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.017 -4.849 -3.592 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.335 -5.156 -4.915 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.221 -6.154 -4.580 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.434 -6.532 -5.805 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.346 -7.487 -5.446 0.00 0.00 C+0 HETATM 79 C UNK 0 -1.325 -6.984 -4.499 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.455 -5.856 -4.926 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.078 -4.551 -5.267 0.00 0.00 C+0 HETATM 82 H UNK 0 -3.189 2.393 -2.018 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.619 2.797 -1.210 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.294 3.891 -2.437 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.934 1.199 -2.705 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.749 2.615 -3.782 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.208 0.755 -3.671 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.350 1.204 -6.026 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.960 3.163 -5.541 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.343 3.395 -6.600 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.632 1.684 -8.229 0.00 0.00 H+0 HETATM 92 H UNK 0 0.661 1.419 -8.472 0.00 0.00 H+0 HETATM 93 H UNK 0 1.932 3.008 -6.912 0.00 0.00 H+0 HETATM 94 H UNK 0 0.884 2.423 -5.506 0.00 0.00 H+0 HETATM 95 H UNK 0 2.757 0.716 -7.332 0.00 0.00 H+0 HETATM 96 H UNK 0 3.075 -0.661 -5.501 0.00 0.00 H+0 HETATM 97 H UNK 0 2.703 0.294 -3.371 0.00 0.00 H+0 HETATM 98 H UNK 0 1.169 1.167 -3.854 0.00 0.00 H+0 HETATM 99 H UNK 0 0.469 -1.206 -4.766 0.00 0.00 H+0 HETATM 100 H UNK 0 1.926 -1.853 -3.990 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.713 -1.033 -2.635 0.00 0.00 H+0 HETATM 102 H UNK 0 0.074 -2.587 -2.912 0.00 0.00 H+0 HETATM 103 H UNK 0 1.782 -2.075 -1.312 0.00 0.00 H+0 HETATM 104 H UNK 0 0.045 -1.892 -0.654 0.00 0.00 H+0 HETATM 105 H UNK 0 0.348 0.597 -0.768 0.00 0.00 H+0 HETATM 106 H UNK 0 1.978 0.340 -1.368 0.00 0.00 H+0 HETATM 107 H UNK 0 1.884 1.040 0.880 0.00 0.00 H+0 HETATM 108 H UNK 0 2.841 -0.416 0.660 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.023 -0.088 1.797 0.00 0.00 H+0 HETATM 110 H UNK 0 1.448 -0.248 2.737 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.684 -4.377 1.850 0.00 0.00 H+0 HETATM 112 H UNK 0 0.457 -4.544 3.187 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.034 -5.151 3.563 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.682 -4.962 5.490 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.277 -4.188 5.773 0.00 0.00 H+0 HETATM 116 H UNK 0 1.130 -3.900 5.358 0.00 0.00 H+0 HETATM 117 H UNK 0 0.365 -0.206 4.864 0.00 0.00 H+0 HETATM 118 H UNK 0 2.743 -0.202 6.770 0.00 0.00 H+0 HETATM 119 H UNK 0 1.837 1.268 6.147 0.00 0.00 H+0 HETATM 120 H UNK 0 3.660 -1.518 5.553 0.00 0.00 H+0 HETATM 121 H UNK 0 4.731 -2.894 4.426 0.00 0.00 H+0 HETATM 122 H UNK 0 4.284 -3.166 1.405 0.00 0.00 H+0 HETATM 123 H UNK 0 3.395 -4.081 2.720 0.00 0.00 H+0 HETATM 124 H UNK 0 5.138 -5.324 2.043 0.00 0.00 H+0 HETATM 125 H UNK 0 6.132 -1.821 1.899 0.00 0.00 H+0 HETATM 126 H UNK 0 7.385 -1.958 4.372 0.00 0.00 H+0 HETATM 127 H UNK 0 7.055 -0.096 3.603 0.00 0.00 H+0 HETATM 128 H UNK 0 3.726 2.430 1.521 0.00 0.00 H+0 HETATM 129 H UNK 0 5.149 3.452 1.265 0.00 0.00 H+0 HETATM 130 H UNK 0 5.895 2.222 -0.650 0.00 0.00 H+0 HETATM 131 H UNK 0 4.734 0.893 -0.394 0.00 0.00 H+0 HETATM 132 H UNK 0 2.856 2.462 -0.836 0.00 0.00 H+0 HETATM 133 H UNK 0 3.999 2.105 -2.200 0.00 0.00 H+0 HETATM 134 H UNK 0 5.009 4.410 -2.019 0.00 0.00 H+0 HETATM 135 H UNK 0 3.297 4.313 -2.403 0.00 0.00 H+0 HETATM 136 H UNK 0 4.648 5.229 0.213 0.00 0.00 H+0 HETATM 137 H UNK 0 2.877 5.075 0.091 0.00 0.00 H+0 HETATM 138 H UNK 0 4.878 6.650 -1.587 0.00 0.00 H+0 HETATM 139 H UNK 0 3.730 7.321 -0.375 0.00 0.00 H+0 HETATM 140 H UNK 0 3.095 6.157 -3.156 0.00 0.00 H+0 HETATM 141 H UNK 0 3.071 7.847 -2.639 0.00 0.00 H+0 HETATM 142 H UNK 0 0.854 6.855 -2.823 0.00 0.00 H+0 HETATM 143 H UNK 0 1.225 5.799 -1.366 0.00 0.00 H+0 HETATM 144 H UNK 0 1.335 8.825 -1.510 0.00 0.00 H+0 HETATM 145 H UNK 0 1.802 7.944 -0.078 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.372 8.889 0.187 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.887 8.481 -1.448 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.225 7.324 0.100 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.222 6.038 -0.665 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.917 7.194 2.176 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.642 5.625 1.641 0.00 0.00 H+0 HETATM 152 H UNK 0 1.353 6.357 1.354 0.00 0.00 H+0 HETATM 153 H UNK 0 0.515 4.873 0.740 0.00 0.00 H+0 HETATM 154 H UNK 0 0.530 5.994 3.584 0.00 0.00 H+0 HETATM 155 H UNK 0 1.597 4.677 3.019 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.206 3.397 3.840 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.924 3.718 2.195 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.363 4.734 3.631 0.00 0.00 H+0 HETATM 159 H UNK 0 5.904 -0.978 5.588 0.00 0.00 H+0 HETATM 160 H UNK 0 5.452 1.550 4.565 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.864 -0.869 6.667 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.169 0.628 8.322 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.131 -1.867 8.640 0.00 0.00 H+0 HETATM 164 H UNK 0 2.386 -1.763 8.972 0.00 0.00 H+0 HETATM 165 H UNK 0 0.559 -3.838 7.709 0.00 0.00 H+0 HETATM 166 H UNK 0 2.762 -4.030 6.930 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.114 -1.479 1.943 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.226 -2.098 3.188 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.089 -3.832 1.770 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.991 -3.292 0.396 0.00 0.00 H+0 HETATM 171 H UNK 0 -7.257 -1.739 1.750 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.195 -1.008 0.539 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.359 -1.880 -0.478 0.00 0.00 H+0 HETATM 174 H UNK 0 -8.028 -3.493 0.170 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.330 -2.032 -1.887 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.006 -3.706 -1.256 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.558 -2.722 -2.601 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.243 -4.412 -1.965 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.902 -4.303 -4.400 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.786 -2.938 -4.259 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.218 -4.413 -2.952 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.419 -5.790 -3.166 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.871 -4.244 -5.340 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.012 -5.576 -5.672 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.569 -5.772 -3.803 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.731 -7.113 -4.253 0.00 0.00 H+0 HETATM 187 H UNK 0 -3.102 -5.642 -6.347 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.177 -7.069 -6.503 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.790 -7.733 -6.420 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.760 -8.485 -5.133 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.829 -6.651 -3.541 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.622 -7.827 -4.212 0.00 0.00 H+0 HETATM 193 H UNK 0 0.160 -6.151 -5.850 0.00 0.00 H+0 HETATM 194 H UNK 0 0.342 -5.667 -4.144 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.150 -4.415 -6.387 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.311 -3.757 -4.967 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.019 -4.320 -4.747 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 87 CONECT 4 3 5 88 CONECT 5 4 6 89 90 CONECT 6 5 7 91 CONECT 7 6 8 92 CONECT 8 7 9 93 94 CONECT 9 8 10 95 CONECT 10 9 11 96 CONECT 11 10 12 97 98 CONECT 12 11 13 99 100 CONECT 13 12 14 101 102 CONECT 14 13 15 103 104 CONECT 15 14 16 105 106 CONECT 16 15 17 107 108 CONECT 17 16 18 109 110 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 111 112 CONECT 22 21 23 64 113 CONECT 23 22 24 114 115 CONECT 24 23 25 CONECT 25 24 26 62 116 CONECT 26 25 27 CONECT 27 26 28 58 117 CONECT 28 27 29 118 119 CONECT 29 28 30 CONECT 30 29 31 56 120 CONECT 31 30 32 CONECT 32 31 33 35 121 CONECT 33 32 34 122 123 CONECT 34 33 124 CONECT 35 32 36 37 125 CONECT 36 35 126 CONECT 37 35 38 56 127 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 128 129 CONECT 42 41 43 130 131 CONECT 43 42 44 132 133 CONECT 44 43 45 134 135 CONECT 45 44 46 136 137 CONECT 46 45 47 138 139 CONECT 47 46 48 140 141 CONECT 48 47 49 142 143 CONECT 49 48 50 144 145 CONECT 50 49 51 146 147 CONECT 51 50 52 148 149 CONECT 52 51 53 150 151 CONECT 53 52 54 152 153 CONECT 54 53 55 154 155 CONECT 55 54 156 157 158 CONECT 56 37 57 30 159 CONECT 57 56 160 CONECT 58 27 59 60 161 CONECT 59 58 162 CONECT 60 58 61 62 163 CONECT 61 60 164 CONECT 62 60 63 25 165 CONECT 63 62 166 CONECT 64 22 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 167 168 CONECT 68 67 69 169 170 CONECT 69 68 70 171 172 CONECT 70 69 71 173 174 CONECT 71 70 72 175 176 CONECT 72 71 73 177 178 CONECT 73 72 74 179 180 CONECT 74 73 75 181 182 CONECT 75 74 76 183 184 CONECT 76 75 77 185 186 CONECT 77 76 78 187 188 CONECT 78 77 79 189 190 CONECT 79 78 80 191 192 CONECT 80 79 81 193 194 CONECT 81 80 195 196 197 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 7 CONECT 93 8 CONECT 94 8 CONECT 95 9 CONECT 96 10 CONECT 97 11 CONECT 98 11 CONECT 99 12 CONECT 100 12 CONECT 101 13 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 16 CONECT 109 17 CONECT 110 17 CONECT 111 21 CONECT 112 21 CONECT 113 22 CONECT 114 23 CONECT 115 23 CONECT 116 25 CONECT 117 27 CONECT 118 28 CONECT 119 28 CONECT 120 30 CONECT 121 32 CONECT 122 33 CONECT 123 33 CONECT 124 34 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 41 CONECT 129 41 CONECT 130 42 CONECT 131 42 CONECT 132 43 CONECT 133 43 CONECT 134 44 CONECT 135 44 CONECT 136 45 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 47 CONECT 141 47 CONECT 142 48 CONECT 143 48 CONECT 144 49 CONECT 145 49 CONECT 146 50 CONECT 147 50 CONECT 148 51 CONECT 149 51 CONECT 150 52 CONECT 151 52 CONECT 152 53 CONECT 153 53 CONECT 154 54 CONECT 155 54 CONECT 156 55 CONECT 157 55 CONECT 158 55 CONECT 159 56 CONECT 160 57 CONECT 161 58 CONECT 162 59 CONECT 163 60 CONECT 164 61 CONECT 165 62 CONECT 166 63 CONECT 167 67 CONECT 168 67 CONECT 169 68 CONECT 170 68 CONECT 171 69 CONECT 172 69 CONECT 173 70 CONECT 174 70 CONECT 175 71 CONECT 176 71 CONECT 177 72 CONECT 178 72 CONECT 179 73 CONECT 180 73 CONECT 181 74 CONECT 182 74 CONECT 183 75 CONECT 184 75 CONECT 185 76 CONECT 186 76 CONECT 187 77 CONECT 188 77 CONECT 189 78 CONECT 190 78 CONECT 191 79 CONECT 192 79 CONECT 193 80 CONECT 194 80 CONECT 195 81 CONECT 196 81 CONECT 197 81 MASTER 0 0 0 0 0 0 0 0 197 0 396 0 END 3D PDB for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)SMILES for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)InChI=1S/C65H116O16/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-55(67)75-49-52(78-56(68)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)50-76-64-61(73)60(72)58(70)54(80-64)51-77-65-62(74)63(59(71)53(48-66)79-65)81-57(69)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,52-54,58-66,70-74H,4-6,8-9,11-15,17-18,20-24,27-51H2,1-3H3/b10-7-,19-16-,26-25-/t52-,53-,54+,58-,59-,60-,61-,62+,63+,64-,65-/m0/s1 Structure for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate)
3D Structure for NP0023595 ([(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-4-hexadecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propyl] (9E,12E,15E)-octadeca-9,12,15-trienoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H116O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1153.6270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1152.82634 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(hexadecanoyloxy)-3-{[(2S,3S,4S,5R,6R)-6-({[(2S,3R,4R,5S,6S)-4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(hexadecanoyloxy)-3-{[(2S,3S,4S,5R,6R)-6-({[(2S,3R,4R,5S,6S)-4-(hexadecanoyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(OC(=O)CCCCCCCCCCCCCCC)C2O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H116O16/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-55(67)75-49-52(78-56(68)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2)50-76-64-61(73)60(72)58(70)54(80-64)51-77-65-62(74)63(59(71)53(48-66)79-65)81-57(69)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,52-54,58-66,70-74H,4-6,8-9,11-15,17-18,20-24,27-51H2,1-3H3/b10-7-,19-16-,26-25- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LUJVGUPZCJTKPB-FJYSWILXSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583992 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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