Showing metabocard for Heptosyl2-KDO2-lipid A (MMDBc0030168)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:56:38 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030168 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Heptosyl2-KDO2-lipid A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Heptosyl2-kdo2-lipid A is a component of lipopolysaccharide. Bacterial lipopolysaccharides (LPS) typically consist of a hydrophobic domain inserted into the outer membrane known as lipid A (or endotoxin), a phosphorylated "core" oligosaccharide and a distal polysaccharide (or O antigen). The core oligosaccharides are conceptually divided into two regions: inner core and outer core. The inner core is highly conserved, comprises three deoxy-D-manno-octulosonic acid (KDO) and L-glycero-D-manno-heptose (Hep) and is often phosphorylated. The inner core oligosaccharide plays a critical role in essential barrier function of the outer membrane. The outer core comprises a tri-hexose backbone modified with varying side-branch substitutions of hexose and acetamidohexose residues. The outer core provides an attachment site for O-antigen. The completed lipid A-KDO2 serves as the acceptor on which the core oligosaccharide chains are assembled by sequential glycosyl transfer from nucleotide sugar precursors. This process involves a co-ordinated complex of membrane-associated glycosyltransferases acting at the cytoplasmic face of the plasma membrane. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f46d82bbb70>
Mrv0541 05301214532D
213218 0 0 0 0 999 V2000
13.1537 -11.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9884 -29.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 -26.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1494 -21.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0774 -11.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8359 -13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5817 -12.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7596 -28.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 -25.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3783 -21.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5054 -12.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -13.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8105 -13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9588 -28.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 -26.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1791 -22.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7342 -13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8656 -14.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -13.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7300 -27.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9461 -25.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7511 -21.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1622 -13.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0944 -14.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8401 -14.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9291 -27.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 -25.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5520 -21.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3910 -14.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8952 -15.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6410 -14.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7003 -26.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3189 -25.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1240 -21.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8190 -15.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1240 -15.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8698 -15.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6706 -15.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8995 -26.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1198 -25.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9249 -21.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0478 -15.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9249 -16.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8995 -16.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6706 -25.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6918 -24.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7607 -20.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4757 -16.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1537 -16.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7003 -16.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8698 -25.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4927 -24.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5615 -20.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7045 -17.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9545 -17.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9291 -17.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6410 -24.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -24.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8698 -20.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1325 -17.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1834 -17.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7300 -17.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8401 -24.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8656 -24.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6706 -20.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3613 -18.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9842 -18.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9588 -18.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5804 -23.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2384 -24.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0435 -20.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0181 -20.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5749 -23.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7590 -24.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2737 -29.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4072 -23.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6278 -22.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8499 -27.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3571 -22.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9884 -24.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3812 -23.3763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4376 -23.8382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2427 -19.8750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7893 -19.2805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0888 -22.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3298 -29.1721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6663 -24.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1139 -23.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5907 -27.3316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4437 -25.3224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5562 -22.6492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.7596 -23.4419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3516 -22.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2723 -20.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2130 -18.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7596 -18.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8105 -23.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4461 -20.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9545 -22.2529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3020 -21.8566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1918 -22.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9842 -23.2437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.4963 -28.9062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7555 -29.2692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.5524 -28.0831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.2950 -25.5167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.4981 -26.7028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.0707 -28.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6102 -25.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9342 -23.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6468 -26.5085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3877 -26.1455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3317 -22.8474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1834 -23.0456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1029 -22.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2389 -26.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7300 -22.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5266 -21.6584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.8676 -27.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8133 -26.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1978 -25.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0415 -24.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0181 -25.2253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2407 -24.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1537 -22.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0732 -21.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5329 -30.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4633 -23.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9620 -22.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7938 -28.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9533 -22.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2088 -23.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4230 -21.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6451 -28.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9815 -23.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5496 -24.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2755 -27.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7808 -22.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7003 -21.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6410 -19.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3317 -17.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5817 -22.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6452 -20.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7823 -22.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2130 -24.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1811 -29.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6994 -30.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2933 -27.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0359 -25.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4420 -27.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7117 -24.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8636 -26.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2703 -25.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6136 -23.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2990 -23.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1101 -21.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2766 -21.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2988 -21.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6951 -19.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6961 -20.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9291 -22.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7893 -24.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0139 -19.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9884 -19.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3274 -21.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9588 -23.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -23.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6749 -21.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1268 -27.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8694 -25.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0724 -26.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9237 -26.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1846 -24.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4204 -24.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9620 -26.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1325 -23.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2978 -20.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7045 -22.4511 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.4969 -20.6677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.8486 -24.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6664 -24.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4715 -20.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5901 -19.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.9091 -22.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1307 -29.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3511 -24.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4481 -22.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9059 -26.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4998 -24.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0423 -23.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5800 -23.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6203 -23.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6362 -21.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5710 -21.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6690 -23.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7251 -29.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2416 -29.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.2372 -28.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.0662 -24.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1829 -27.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2995 -29.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1823 -24.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6582 -22.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3316 -26.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1285 -25.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8178 -23.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -23.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1589 -21.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9798 -25.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5012 -21.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7257 -21.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6085 -27.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7572 -27.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 21 1 0 0 0 0
28 22 1 0 0 0 0
29 23 1 0 0 0 0
30 24 1 0 0 0 0
31 25 1 0 0 0 0
32 26 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 37 1 0 0 0 0
39 32 1 0 0 0 0
40 33 1 0 0 0 0
41 34 1 0 0 0 0
42 35 1 0 0 0 0
43 36 1 0 0 0 0
44 38 1 0 0 0 0
45 39 1 0 0 0 0
46 40 1 0 0 0 0
47 41 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 44 1 0 0 0 0
51 45 1 0 0 0 0
52 46 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 50 1 0 0 0 0
57 51 1 0 0 0 0
58 52 1 0 0 0 0
59 53 1 0 0 0 0
60 54 1 0 0 0 0
61 55 1 0 0 0 0
62 56 1 0 0 0 0
63 57 1 0 0 0 0
64 58 1 0 0 0 0
65 59 1 0 0 0 0
66 60 1 0 0 0 0
67 61 1 0 0 0 0
68 62 1 0 0 0 0
81 63 1 0 0 0 0
81 69 1 0 0 0 0
82 64 1 0 0 0 0
82 70 1 0 0 0 0
83 65 1 0 0 0 0
83 71 1 0 0 0 0
84 66 1 0 0 0 0
84 72 1 0 0 0 0
85 73 1 0 0 0 0
86 75 1 0 0 0 0
87 76 1 0 0 0 0
88 77 1 0 0 0 0
89 78 1 0 0 0 0
90 74 1 0 0 0 0
91 79 1 6 0 0 0
92 80 1 1 0 0 0
93 69 1 0 0 0 0
94 71 1 0 0 0 0
95 67 1 0 0 0 0
96 68 1 0 0 0 0
97 70 1 0 0 0 0
98 72 1 0 0 0 0
101 85 1 0 0 0 0
102 91 1 0 0 0 0
104103 1 0 0 0 0
105103 1 0 0 0 0
108 86 1 0 0 0 0
108104 1 0 0 0 0
109 87 1 0 0 0 0
109106 1 0 0 0 0
110 88 1 0 0 0 0
110101 1 0 0 0 0
111 89 1 1 0 0 0
112 90 1 0 0 0 0
112111 1 0 0 0 0
113 92 1 0 0 0 0
114 99 1 0 0 0 0
114102 1 0 0 0 0
115100 1 0 0 0 0
115113 1 0 0 0 0
116106 1 0 0 0 0
116107 1 0 0 0 0
117100 1 0 0 0 0
118 99 1 0 0 0 0
119105 1 0 0 0 0
120107 1 0 0 0 0
123 74 1 0 0 0 0
123121 1 1 0 0 0
124 73 1 0 0 0 0
124122 1 0 0 0 0
125 93 2 0 0 0 0
99125 1 1 0 0 0
126 94 2 0 0 0 0
100126 1 6 0 0 0
127 75 1 0 0 0 0
128 76 1 0 0 0 0
129 77 1 0 0 0 0
130 78 1 0 0 0 0
81131 1 1 0 0 0
82132 1 6 0 0 0
133 85 1 0 0 0 0
86134 1 1 0 0 0
87135 1 6 0 0 0
136 88 1 0 0 0 0
89137 1 1 0 0 0
93138 1 4 0 0 0
94139 1 4 0 0 0
140 95 2 0 0 0 0
141 96 2 0 0 0 0
142 97 2 0 0 0 0
143 98 2 0 0 0 0
144101 1 0 0 0 0
102145 1 1 0 0 0
103146 1 1 0 0 0
104147 1 6 0 0 0
105148 1 1 0 0 0
106149 1 1 0 0 0
107150 1 6 0 0 0
151121 2 0 0 0 0
152121 1 0 0 0 0
153122 1 0 0 0 0
154122 1 0 0 0 0
161 79 1 0 0 0 0
117161 1 1 0 0 0
162 80 1 0 0 0 0
123162 1 6 0 0 0
83163 1 6 0 0 0
163 95 1 0 0 0 0
84164 1 1 0 0 0
164 96 1 0 0 0 0
165 91 1 0 0 0 0
165118 1 0 0 0 0
166 92 1 0 0 0 0
166117 1 0 0 0 0
167 97 1 0 0 0 0
114167 1 6 0 0 0
168 98 1 0 0 0 0
115168 1 1 0 0 0
169108 1 0 0 0 0
169119 1 0 0 0 0
170109 1 0 0 0 0
170120 1 0 0 0 0
112171 1 1 0 0 0
171120 1 0 0 0 0
116172 1 6 0 0 0
172119 1 0 0 0 0
90173 1 1 0 0 0
173124 1 0 0 0 0
174110 1 0 0 0 0
174124 1 0 0 0 0
175111 1 0 0 0 0
175123 1 0 0 0 0
113176 1 6 0 0 0
118177 1 1 0 0 0
178155 1 0 0 0 0
178156 1 0 0 0 0
178157 2 0 0 0 0
178176 1 0 0 0 0
179158 1 0 0 0 0
179159 1 0 0 0 0
179160 2 0 0 0 0
179177 1 0 0 0 0
81180 1 1 0 0 0
82181 1 6 0 0 0
83182 1 6 0 0 0
84183 1 1 0 0 0
184 85 1 0 0 0 0
86185 1 1 0 0 0
87186 1 6 0 0 0
187 88 1 0 0 0 0
89188 1 1 0 0 0
90189 1 6 0 0 0
91190 1 1 0 0 0
92191 1 6 0 0 0
99192 1 6 0 0 0
100193 1 1 0 0 0
194101 1 0 0 0 0
102195 1 6 0 0 0
103196 1 6 0 0 0
104197 1 1 0 0 0
105198 1 6 0 0 0
106199 1 6 0 0 0
107200 1 1 0 0 0
201108 1 0 0 0 0
202109 1 0 0 0 0
203110 1 0 0 0 0
111204 1 6 0 0 0
112205 1 6 0 0 0
113206 1 1 0 0 0
114207 1 1 0 0 0
115208 1 6 0 0 0
116209 1 1 0 0 0
117210 1 6 0 0 0
118211 1 6 0 0 0
212119 1 0 0 0 0
213120 1 0 0 0 0
M END
3D SDF for #<Metabolite:0x00007f46d82bbb70>
Mrv0541 05301214532D
213218 0 0 0 0 999 V2000
13.1537 -11.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9884 -29.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 -26.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1494 -21.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0774 -11.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8359 -13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5817 -12.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7596 -28.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 -25.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3783 -21.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5054 -12.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -13.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8105 -13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9588 -28.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3740 -26.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1791 -22.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7342 -13.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8656 -14.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -13.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7300 -27.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9461 -25.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7511 -21.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1622 -13.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0944 -14.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8401 -14.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9291 -27.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7469 -25.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5520 -21.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3910 -14.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8952 -15.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6410 -14.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7003 -26.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3189 -25.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1240 -21.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8190 -15.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1240 -15.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8698 -15.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6706 -15.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8995 -26.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1198 -25.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9249 -21.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0478 -15.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9249 -16.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8995 -16.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6706 -25.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6918 -24.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7607 -20.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4757 -16.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1537 -16.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7003 -16.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8698 -25.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4927 -24.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5615 -20.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7045 -17.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9545 -17.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9291 -17.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6410 -24.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0647 -24.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8698 -20.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1325 -17.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1834 -17.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7300 -17.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8401 -24.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8656 -24.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6706 -20.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3613 -18.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9842 -18.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9588 -18.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5804 -23.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2384 -24.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0435 -20.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0181 -20.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5749 -23.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7590 -24.8623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2737 -29.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4072 -23.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6278 -22.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8499 -27.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3571 -22.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9884 -24.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3812 -23.3763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4376 -23.8382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2427 -19.8750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7893 -19.2805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0888 -22.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3298 -29.1721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.6663 -24.2335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1139 -23.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5907 -27.3316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4437 -25.3224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5562 -22.6492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.7596 -23.4419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3516 -22.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2723 -20.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2130 -18.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7596 -18.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8105 -23.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4461 -20.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9545 -22.2529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3020 -21.8566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.1918 -22.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9842 -23.2437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.4963 -28.9062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7555 -29.2692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.5524 -28.0831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.2950 -25.5167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.4981 -26.7028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.0707 -28.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6102 -25.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9342 -23.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6468 -26.5085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.3877 -26.1455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3317 -22.8474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1834 -23.0456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.1029 -22.0548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2389 -26.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7300 -22.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5266 -21.6584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.8676 -27.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8133 -26.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1978 -25.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0415 -24.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0181 -25.2253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2407 -24.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1537 -22.0548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0732 -21.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5329 -30.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4633 -23.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9620 -22.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7938 -28.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9533 -22.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2088 -23.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4230 -21.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6451 -28.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9815 -23.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5496 -24.1357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2755 -27.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7808 -22.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7003 -21.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6410 -19.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3317 -17.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5817 -22.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6452 -20.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7823 -22.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2130 -24.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1811 -29.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6994 -30.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2933 -27.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0359 -25.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4420 -27.5259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7117 -24.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8636 -26.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2703 -25.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6136 -23.7401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2990 -23.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1101 -21.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2766 -21.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2988 -21.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6951 -19.8668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6961 -20.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9291 -22.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7893 -24.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0139 -19.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9884 -19.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3274 -21.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9588 -23.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -23.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6749 -21.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1268 -27.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8694 -25.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0724 -26.6056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9237 -26.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1846 -24.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4204 -24.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9620 -26.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1325 -23.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2978 -20.8658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7045 -22.4511 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.4969 -20.6677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.8486 -24.0063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6664 -24.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4715 -20.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5901 -19.4787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.9091 -22.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1307 -29.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3511 -24.6936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4481 -22.8909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9059 -26.8715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4998 -24.4993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0423 -23.3158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5800 -23.3542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6203 -23.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6362 -21.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5710 -21.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6690 -23.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7251 -29.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2416 -29.9358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.2372 -28.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.0662 -24.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1829 -27.1629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2995 -29.6017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1823 -24.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6582 -22.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3316 -26.9686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1285 -25.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8178 -23.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6113 -23.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1589 -21.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9798 -25.9768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5012 -21.6584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7257 -21.4603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6085 -27.2600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7572 -27.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 21 1 0 0 0 0
28 22 1 0 0 0 0
29 23 1 0 0 0 0
30 24 1 0 0 0 0
31 25 1 0 0 0 0
32 26 1 0 0 0 0
33 27 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 31 1 0 0 0 0
38 37 1 0 0 0 0
39 32 1 0 0 0 0
40 33 1 0 0 0 0
41 34 1 0 0 0 0
42 35 1 0 0 0 0
43 36 1 0 0 0 0
44 38 1 0 0 0 0
45 39 1 0 0 0 0
46 40 1 0 0 0 0
47 41 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 44 1 0 0 0 0
51 45 1 0 0 0 0
52 46 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 50 1 0 0 0 0
57 51 1 0 0 0 0
58 52 1 0 0 0 0
59 53 1 0 0 0 0
60 54 1 0 0 0 0
61 55 1 0 0 0 0
62 56 1 0 0 0 0
63 57 1 0 0 0 0
64 58 1 0 0 0 0
65 59 1 0 0 0 0
66 60 1 0 0 0 0
67 61 1 0 0 0 0
68 62 1 0 0 0 0
81 63 1 0 0 0 0
81 69 1 0 0 0 0
82 64 1 0 0 0 0
82 70 1 0 0 0 0
83 65 1 0 0 0 0
83 71 1 0 0 0 0
84 66 1 0 0 0 0
84 72 1 0 0 0 0
85 73 1 0 0 0 0
86 75 1 0 0 0 0
87 76 1 0 0 0 0
88 77 1 0 0 0 0
89 78 1 0 0 0 0
90 74 1 0 0 0 0
91 79 1 6 0 0 0
92 80 1 1 0 0 0
93 69 1 0 0 0 0
94 71 1 0 0 0 0
95 67 1 0 0 0 0
96 68 1 0 0 0 0
97 70 1 0 0 0 0
98 72 1 0 0 0 0
101 85 1 0 0 0 0
102 91 1 0 0 0 0
104103 1 0 0 0 0
105103 1 0 0 0 0
108 86 1 0 0 0 0
108104 1 0 0 0 0
109 87 1 0 0 0 0
109106 1 0 0 0 0
110 88 1 0 0 0 0
110101 1 0 0 0 0
111 89 1 1 0 0 0
112 90 1 0 0 0 0
112111 1 0 0 0 0
113 92 1 0 0 0 0
114 99 1 0 0 0 0
114102 1 0 0 0 0
115100 1 0 0 0 0
115113 1 0 0 0 0
116106 1 0 0 0 0
116107 1 0 0 0 0
117100 1 0 0 0 0
118 99 1 0 0 0 0
119105 1 0 0 0 0
120107 1 0 0 0 0
123 74 1 0 0 0 0
123121 1 1 0 0 0
124 73 1 0 0 0 0
124122 1 0 0 0 0
125 93 2 0 0 0 0
99125 1 1 0 0 0
126 94 2 0 0 0 0
100126 1 6 0 0 0
127 75 1 0 0 0 0
128 76 1 0 0 0 0
129 77 1 0 0 0 0
130 78 1 0 0 0 0
81131 1 1 0 0 0
82132 1 6 0 0 0
133 85 1 0 0 0 0
86134 1 1 0 0 0
87135 1 6 0 0 0
136 88 1 0 0 0 0
89137 1 1 0 0 0
93138 1 4 0 0 0
94139 1 4 0 0 0
140 95 2 0 0 0 0
141 96 2 0 0 0 0
142 97 2 0 0 0 0
143 98 2 0 0 0 0
144101 1 0 0 0 0
102145 1 1 0 0 0
103146 1 1 0 0 0
104147 1 6 0 0 0
105148 1 1 0 0 0
106149 1 1 0 0 0
107150 1 6 0 0 0
151121 2 0 0 0 0
152121 1 0 0 0 0
153122 1 0 0 0 0
154122 1 0 0 0 0
161 79 1 0 0 0 0
117161 1 1 0 0 0
162 80 1 0 0 0 0
123162 1 6 0 0 0
83163 1 6 0 0 0
163 95 1 0 0 0 0
84164 1 1 0 0 0
164 96 1 0 0 0 0
165 91 1 0 0 0 0
165118 1 0 0 0 0
166 92 1 0 0 0 0
166117 1 0 0 0 0
167 97 1 0 0 0 0
114167 1 6 0 0 0
168 98 1 0 0 0 0
115168 1 1 0 0 0
169108 1 0 0 0 0
169119 1 0 0 0 0
170109 1 0 0 0 0
170120 1 0 0 0 0
112171 1 1 0 0 0
171120 1 0 0 0 0
116172 1 6 0 0 0
172119 1 0 0 0 0
90173 1 1 0 0 0
173124 1 0 0 0 0
174110 1 0 0 0 0
174124 1 0 0 0 0
175111 1 0 0 0 0
175123 1 0 0 0 0
113176 1 6 0 0 0
118177 1 1 0 0 0
178155 1 0 0 0 0
178156 1 0 0 0 0
178157 2 0 0 0 0
178176 1 0 0 0 0
179158 1 0 0 0 0
179159 1 0 0 0 0
179160 2 0 0 0 0
179177 1 0 0 0 0
81180 1 1 0 0 0
82181 1 6 0 0 0
83182 1 6 0 0 0
84183 1 1 0 0 0
184 85 1 0 0 0 0
86185 1 1 0 0 0
87186 1 6 0 0 0
187 88 1 0 0 0 0
89188 1 1 0 0 0
90189 1 6 0 0 0
91190 1 1 0 0 0
92191 1 6 0 0 0
99192 1 6 0 0 0
100193 1 1 0 0 0
194101 1 0 0 0 0
102195 1 6 0 0 0
103196 1 6 0 0 0
104197 1 1 0 0 0
105198 1 6 0 0 0
106199 1 6 0 0 0
107200 1 1 0 0 0
201108 1 0 0 0 0
202109 1 0 0 0 0
203110 1 0 0 0 0
111204 1 6 0 0 0
112205 1 6 0 0 0
113206 1 1 0 0 0
114207 1 1 0 0 0
115208 1 6 0 0 0
116209 1 1 0 0 0
117210 1 6 0 0 0
118211 1 6 0 0 0
212119 1 0 0 0 0
213120 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0030168
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C124H228N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,122,127-137,144-150,153-154H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H2,155,156,157)(H2,158,159,160)/t81-,82-,83-,84-,85?,86+,87+,88?,89-,90-,91-,92-,99-,100-,101?,102-,103+,104+,105+,106-,107+,108?,109?,110?,111-,112-,113-,114-,115-,116+,117-,118-,119?,120?,123-,124?/m1/s1
> <INCHI_KEY>
MVLFKXQHQYOOOH-JMRRDJIDSA-N
> <FORMULA>
C124H228N2O51P2
> <MOLECULAR_WEIGHT>
2625.0674
> <EXACT_MASS>
2623.478424052
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
290.9654074859343
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
27
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.30
> <JCHEM_LOGP>
17.002741461
> <ALOGPS_LOGS>
-4.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.196358437823378
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275
> <JCHEM_POLAR_SURFACE_AREA>
847.3300000000006
> <JCHEM_REFRACTIVITY>
642.4759000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
106
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f46d82bbb70>HEADER PROTEIN 30-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-MAY-12 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 125 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 126 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 127 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 138 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 157 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 170 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 178 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 179 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 180 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 181 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 182 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 183 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 185 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 186 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 187 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 188 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 189 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 190 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 191 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 211 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 9 CONECT 4 10 CONECT 5 11 CONECT 6 12 CONECT 7 1 13 CONECT 8 2 14 CONECT 9 3 15 CONECT 10 4 16 CONECT 11 5 17 CONECT 12 6 18 CONECT 13 7 19 CONECT 14 8 20 CONECT 15 9 21 CONECT 16 10 22 CONECT 17 11 23 CONECT 18 12 24 CONECT 19 13 25 CONECT 20 14 26 CONECT 21 15 27 CONECT 22 16 28 CONECT 23 17 29 CONECT 24 18 30 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 37 CONECT 32 26 39 CONECT 33 27 40 CONECT 34 28 41 CONECT 35 29 42 CONECT 36 30 43 CONECT 37 31 38 CONECT 38 37 44 CONECT 39 32 45 CONECT 40 33 46 CONECT 41 34 47 CONECT 42 35 48 CONECT 43 36 49 CONECT 44 38 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 55 CONECT 50 44 56 CONECT 51 45 57 CONECT 52 46 58 CONECT 53 47 59 CONECT 54 48 60 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 53 65 CONECT 60 54 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 81 CONECT 64 58 82 CONECT 65 59 83 CONECT 66 60 84 CONECT 67 61 95 CONECT 68 62 96 CONECT 69 81 93 CONECT 70 82 97 CONECT 71 83 94 CONECT 72 84 98 CONECT 73 85 124 CONECT 74 90 123 CONECT 75 86 127 CONECT 76 87 128 CONECT 77 88 129 CONECT 78 89 130 CONECT 79 91 161 CONECT 80 92 162 CONECT 81 63 69 131 180 CONECT 82 64 70 132 181 CONECT 83 65 71 163 182 CONECT 84 66 72 164 183 CONECT 85 73 101 133 184 CONECT 86 75 108 134 185 CONECT 87 76 109 135 186 CONECT 88 77 110 136 187 CONECT 89 78 111 137 188 CONECT 90 74 112 173 189 CONECT 91 79 102 165 190 CONECT 92 80 113 166 191 CONECT 93 69 125 138 CONECT 94 71 126 139 CONECT 95 67 140 163 CONECT 96 68 141 164 CONECT 97 70 142 167 CONECT 98 72 143 168 CONECT 99 114 118 125 192 CONECT 100 115 117 126 193 CONECT 101 85 110 144 194 CONECT 102 91 114 145 195 CONECT 103 104 105 146 196 CONECT 104 103 108 147 197 CONECT 105 103 119 148 198 CONECT 106 109 116 149 199 CONECT 107 116 120 150 200 CONECT 108 86 104 169 201 CONECT 109 87 106 170 202 CONECT 110 88 101 174 203 CONECT 111 89 112 175 204 CONECT 112 90 111 171 205 CONECT 113 92 115 176 206 CONECT 114 99 102 167 207 CONECT 115 100 113 168 208 CONECT 116 106 107 172 209 CONECT 117 100 161 166 210 CONECT 118 99 165 177 211 CONECT 119 105 169 172 212 CONECT 120 107 170 171 213 CONECT 121 123 151 152 CONECT 122 124 153 154 CONECT 123 74 121 162 175 CONECT 124 73 122 173 174 CONECT 125 93 99 CONECT 126 94 100 CONECT 127 75 CONECT 128 76 CONECT 129 77 CONECT 130 78 CONECT 131 81 CONECT 132 82 CONECT 133 85 CONECT 134 86 CONECT 135 87 CONECT 136 88 CONECT 137 89 CONECT 138 93 CONECT 139 94 CONECT 140 95 CONECT 141 96 CONECT 142 97 CONECT 143 98 CONECT 144 101 CONECT 145 102 CONECT 146 103 CONECT 147 104 CONECT 148 105 CONECT 149 106 CONECT 150 107 CONECT 151 121 CONECT 152 121 CONECT 153 122 CONECT 154 122 CONECT 155 178 CONECT 156 178 CONECT 157 178 CONECT 158 179 CONECT 159 179 CONECT 160 179 CONECT 161 79 117 CONECT 162 80 123 CONECT 163 83 95 CONECT 164 84 96 CONECT 165 91 118 CONECT 166 92 117 CONECT 167 97 114 CONECT 168 98 115 CONECT 169 108 119 CONECT 170 109 120 CONECT 171 112 120 CONECT 172 116 119 CONECT 173 90 124 CONECT 174 110 124 CONECT 175 111 123 CONECT 176 113 178 CONECT 177 118 179 CONECT 178 155 156 157 176 CONECT 179 158 159 160 177 CONECT 180 81 CONECT 181 82 CONECT 182 83 CONECT 183 84 CONECT 184 85 CONECT 185 86 CONECT 186 87 CONECT 187 88 CONECT 188 89 CONECT 189 90 CONECT 190 91 CONECT 191 92 CONECT 192 99 CONECT 193 100 CONECT 194 101 CONECT 195 102 CONECT 196 103 CONECT 197 104 CONECT 198 105 CONECT 199 106 CONECT 200 107 CONECT 201 108 CONECT 202 109 CONECT 203 110 CONECT 204 111 CONECT 205 112 CONECT 206 113 CONECT 207 114 CONECT 208 115 CONECT 209 116 CONECT 210 117 CONECT 211 118 CONECT 212 119 CONECT 213 120 MASTER 0 0 0 0 0 0 0 0 213 0 436 0 END SMILES for #<Metabolite:0x00007f46d82bbb70>[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x00007f46d82bbb70>InChI=1S/C124H228N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,122,127-137,144-150,153-154H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H2,155,156,157)(H2,158,159,160)/t81-,82-,83-,84-,85?,86+,87+,88?,89-,90-,91-,92-,99-,100-,101?,102-,103+,104+,105+,106-,107+,108?,109?,110?,111-,112-,113-,114-,115-,116+,117-,118-,119?,120?,123-,124?/m1/s1 3D Structure for #<Metabolite:0x00007f46d82bbb70> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C124H228N2O51P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2625.0674 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2623.478424052 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C124H228N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,122,127-137,144-150,153-154H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H2,155,156,157)(H2,158,159,160)/t81-,82-,83-,84-,85?,86+,87+,88?,89-,90-,91-,92-,99-,100-,101?,102-,103+,104+,105+,106-,107+,108?,109?,110?,111-,112-,113-,114-,115-,116+,117-,118-,119?,120?,123-,124?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MVLFKXQHQYOOOH-JMRRDJIDSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Nucleosides, nucleotides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Purine nucleosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Purine nucleosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25202915 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
