Showing metabocard for Glucosyl-heptosyl2-KDO2-lipid A-phosphate (MMDBc0030170)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-11-17 23:56:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-08-31 17:40:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0030170 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Glucosyl-heptosyl2-KDO2-lipid A-phosphate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Glucosyl-heptosyl2-kdo2-lipid A-phosphate is a component of LPS. 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:0x00007fdb2fe977c8>Mrv0541 05301214552D 233239 0 0 0 0 999 V2000 10.7798 12.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 23.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 13.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8052 23.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7035 12.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 13.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2077 13.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 23.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 14.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 22.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1315 13.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0637 14.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4365 14.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 22.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 14.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1781 22.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3603 14.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8645 14.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2374 14.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 22.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 15.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0766 21.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7882 14.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0933 15.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 15.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 22.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 15.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5509 22.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0171 15.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8942 15.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 15.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 22.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 16.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2490 22.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4450 16.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1230 16.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4959 16.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2967 16.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 21.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1484 16.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0498 22.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6738 16.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9238 16.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5255 17.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 22.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 17.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8224 21.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1018 17.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1526 17.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3264 17.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 21.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1781 17.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6233 21.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3306 18.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9535 17.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5552 18.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1484 21.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4069 18.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9948 21.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7586 18.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1823 18.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3560 18.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7204 21.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2077 18.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6696 21.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9874 19.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9832 18.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5848 19.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0933 20.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2374 19.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0425 20.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6442 21.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1255 26.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4510 26.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0586 32.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4042 24.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9900 27.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7296 28.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8762 34.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3264 22.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6145 25.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 21.3209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4365 19.3393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2416 20.5282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4154 20.3301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1816 25.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5724 31.7756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3481 25.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6558 27.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9093 28.7586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1168 27.5131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0559 34.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5255 22.3116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3857 24.4914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7681 20.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3973 21.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2120 19.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3857 19.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5922 20.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9461 21.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9238 21.9153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9281 22.9061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9225 25.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7217 35.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2967 21.5190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9014 35.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4153 34.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4179 32.6176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1115 32.0387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1141 29.7759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7521 31.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6073 25.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1419 28.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4232 28.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6029 28.1797 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9577 23.8969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4959 21.3209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7289 23.1043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5976 32.7053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2938 29.8636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8077 29.1970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3560 23.5006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1526 22.7080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7495 34.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4457 31.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4483 29.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0122 26.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2383 27.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2713 26.6711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8103 26.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1230 21.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6993 22.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8789 32.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7194 24.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5039 26.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2157 29.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3624 35.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7501 22.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8645 19.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4968 25.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9067 31.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9069 25.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8354 27.8639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5751 29.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4662 20.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0721 21.7172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6399 20.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9577 18.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8942 20.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2713 21.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9786 24.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2078 36.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8687 20.9245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5672 36.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5949 34.9681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9040 33.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2911 32.1264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6002 30.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6969 26.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0682 25.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4671 28.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4374 27.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9027 22.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9251 24.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7361 22.9286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4074 30.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8989 29.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3189 30.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0168 24.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6021 23.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0382 24.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5552 23.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0425 25.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0128 19.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6145 20.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5698 34.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9535 22.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5848 24.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 20.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3010 22.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2660 31.1968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9622 28.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2686 28.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2634 33.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9596 30.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2964 27.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5512 26.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7574 27.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7586 24.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9873 29.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5806 23.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3306 23.5006 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.6531 30.0390 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0 11.8094 24.0951 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 20.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0086 18.7448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4704 21.3209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2162 20.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4408 26.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2382 32.5299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8620 24.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4761 27.6885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2435 28.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6306 26.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2847 35.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2664 21.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0705 24.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9799 21.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6689 22.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2377 24.8279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5225 35.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1170 21.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3875 36.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0810 35.6347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2188 32.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7773 32.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5421 30.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4369 32.3235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3784 24.9555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3410 28.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0890 28.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7825 28.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4438 24.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8111 20.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7850 22.2812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0837 33.3719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5226 30.6563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1229 28.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1272 22.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3518 22.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 34.2139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6254 31.3722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9344 29.6882 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 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121190 1 1 0 0 0 123191 1 1 0 0 0 192163 2 0 0 0 0 192164 1 0 0 0 0 192165 1 0 0 0 0 192189 1 0 0 0 0 193166 1 0 0 0 0 193167 1 0 0 0 0 193168 1 0 0 0 0 193190 1 0 0 0 0 194169 1 0 0 0 0 194170 2 0 0 0 0 194171 1 0 0 0 0 194191 1 0 0 0 0 82195 1 6 0 0 0 83196 1 6 0 0 0 84197 1 1 0 0 0 85198 1 6 0 0 0 199 86 1 0 0 0 0 87200 1 1 0 0 0 201 88 1 0 0 0 0 202 89 1 0 0 0 0 90203 1 1 0 0 0 91204 1 6 0 0 0 205 92 1 0 0 0 0 93206 1 1 0 0 0 94207 1 1 0 0 0 101208 1 6 0 0 0 102209 1 6 0 0 0 210103 1 0 0 0 0 211104 1 0 0 0 0 105212 1 6 0 0 0 213106 1 0 0 0 0 214107 1 0 0 0 0 108215 1 1 0 0 0 109216 1 6 0 0 0 110217 1 1 0 0 0 218111 1 0 0 0 0 219112 1 0 0 0 0 220113 1 0 0 0 0 114221 1 6 0 0 0 115222 1 6 0 0 0 116223 1 6 0 0 0 117224 1 1 0 0 0 118225 1 1 0 0 0 119226 1 6 0 0 0 120227 1 1 0 0 0 121228 1 6 0 0 0 122229 1 1 0 0 0 123230 1 6 0 0 0 231124 1 0 0 0 0 232125 1 0 0 0 0 233126 1 0 0 0 0 M CHG 1 193 1 M END > <DATABASE_ID> MMDBc0030170 > <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[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([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/C130H239N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,128,133-144,151-158,161-162,166-168H,7-81H2,1-6H3,(H6-,131,132,145,146,159,160,163,164,165,169,170,171)/p+1/t82-,83-,84-,85-,86?,87+,88?,89?,90-,91-,92?,93-,94-,101-,102-,103?,104?,105-,106?,107?,108-,109+,110+,111?,112?,113?,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125?,126?,129-,130?/m1/s1 > <INCHI_KEY> DMDZBOUBYURDEM-YEJINIFKSA-O > <FORMULA> C130H240N2O59P3 > <MOLECULAR_WEIGHT> 2868.1959 > <EXACT_MASS> 2866.505402924 > <JCHEM_ACCEPTOR_COUNT> 55 > <JCHEM_AVERAGE_POLARIZABILITY> 311.5262144493549 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 32 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(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}oxan-3-yl]oxy}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium > <ALOGPS_LOGP> 3.06 > <JCHEM_LOGP> 14.677638778666658 > <ALOGPS_LOGS> -4.12 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 1.196358437823378 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.548238840898053 > <JCHEM_PKA_STRONGEST_BASIC> -4.6696114259338275 > <JCHEM_POLAR_SURFACE_AREA> 976.1700000000008 > <JCHEM_REFRACTIVITY> 686.8838000000012 > <JCHEM_ROTATABLE_BOND_COUNT> 111 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.20e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(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}oxan-3-yl]oxy}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium > <JCHEM_VEBER_RULE> 0 $$$$ PDB for #<Metabolite:0x00007fdb2fe977c8>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 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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 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 131 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 132 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+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 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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 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 192 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 193 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+1 HETATM 194 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+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 HETATM 214 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 216 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 217 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 218 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 219 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 221 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 222 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 223 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 224 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 225 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 226 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 227 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 228 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 229 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 230 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 231 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 232 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 233 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 82 CONECT 64 58 83 CONECT 65 59 84 CONECT 66 60 85 CONECT 67 61 97 CONECT 68 62 98 CONECT 69 82 95 CONECT 70 83 99 CONECT 71 84 96 CONECT 72 85 100 CONECT 73 86 130 CONECT 74 91 129 CONECT 75 87 133 CONECT 76 88 134 CONECT 77 89 135 CONECT 78 90 136 CONECT 79 92 137 CONECT 80 93 172 CONECT 81 94 173 CONECT 82 63 69 138 195 CONECT 83 64 70 139 196 CONECT 84 65 71 174 197 CONECT 85 66 72 175 198 CONECT 86 73 103 140 199 CONECT 87 75 111 141 200 CONECT 88 76 112 142 201 CONECT 89 77 113 143 202 CONECT 90 78 114 144 203 CONECT 91 74 115 186 204 CONECT 92 79 104 176 205 CONECT 93 80 105 177 206 CONECT 94 81 116 178 207 CONECT 95 69 131 145 CONECT 96 71 132 146 CONECT 97 67 147 174 CONECT 98 68 148 175 CONECT 99 70 149 179 CONECT 100 72 150 180 CONECT 101 117 123 131 208 CONECT 102 118 122 132 209 CONECT 103 86 112 151 210 CONECT 104 92 106 152 211 CONECT 105 93 117 153 212 CONECT 106 104 107 154 213 CONECT 107 106 124 155 214 CONECT 108 111 119 156 215 CONECT 109 119 125 157 216 CONECT 110 120 126 158 217 CONECT 111 87 108 181 218 CONECT 112 88 103 187 219 CONECT 113 89 121 182 220 CONECT 114 90 115 188 221 CONECT 115 91 114 183 222 CONECT 116 94 118 189 223 CONECT 117 101 105 179 224 CONECT 118 102 116 180 225 CONECT 119 108 109 184 226 CONECT 120 110 121 185 227 CONECT 121 113 120 190 228 CONECT 122 102 172 178 229 CONECT 123 101 177 191 230 CONECT 124 107 176 184 231 CONECT 125 109 181 185 232 CONECT 126 110 182 183 233 CONECT 127 129 159 160 CONECT 128 130 161 162 CONECT 129 74 127 173 188 CONECT 130 73 128 186 187 CONECT 131 95 101 CONECT 132 96 102 CONECT 133 75 CONECT 134 76 CONECT 135 77 CONECT 136 78 CONECT 137 79 CONECT 138 82 CONECT 139 83 CONECT 140 86 CONECT 141 87 CONECT 142 88 CONECT 143 89 CONECT 144 90 CONECT 145 95 CONECT 146 96 CONECT 147 97 CONECT 148 98 CONECT 149 99 CONECT 150 100 CONECT 151 103 CONECT 152 104 CONECT 153 105 CONECT 154 106 CONECT 155 107 CONECT 156 108 CONECT 157 109 CONECT 158 110 CONECT 159 127 CONECT 160 127 CONECT 161 128 CONECT 162 128 CONECT 163 192 CONECT 164 192 CONECT 165 192 CONECT 166 193 CONECT 167 193 CONECT 168 193 CONECT 169 194 CONECT 170 194 CONECT 171 194 CONECT 172 80 122 CONECT 173 81 129 CONECT 174 84 97 CONECT 175 85 98 CONECT 176 92 124 CONECT 177 93 123 CONECT 178 94 122 CONECT 179 99 117 CONECT 180 100 118 CONECT 181 111 125 CONECT 182 113 126 CONECT 183 115 126 CONECT 184 119 124 CONECT 185 120 125 CONECT 186 91 130 CONECT 187 112 130 CONECT 188 114 129 CONECT 189 116 192 CONECT 190 121 193 CONECT 191 123 194 CONECT 192 163 164 165 189 CONECT 193 166 167 168 190 CONECT 194 169 170 171 191 CONECT 195 82 CONECT 196 83 CONECT 197 84 CONECT 198 85 CONECT 199 86 CONECT 200 87 CONECT 201 88 CONECT 202 89 CONECT 203 90 CONECT 204 91 CONECT 205 92 CONECT 206 93 CONECT 207 94 CONECT 208 101 CONECT 209 102 CONECT 210 103 CONECT 211 104 CONECT 212 105 CONECT 213 106 CONECT 214 107 CONECT 215 108 CONECT 216 109 CONECT 217 110 CONECT 218 111 CONECT 219 112 CONECT 220 113 CONECT 221 114 CONECT 222 115 CONECT 223 116 CONECT 224 117 CONECT 225 118 CONECT 226 119 CONECT 227 120 CONECT 228 121 CONECT 229 122 CONECT 230 123 CONECT 231 124 CONECT 232 125 CONECT 233 126 MASTER 0 0 0 0 0 0 0 0 233 0 478 0 END SMILES for #<Metabolite:0x00007fdb2fe977c8>[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[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([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:0x00007fdb2fe977c8>InChI=1S/C130H239N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,128,133-144,151-158,161-162,166-168H,7-81H2,1-6H3,(H6-,131,132,145,146,159,160,163,164,165,169,170,171)/p+1/t82-,83-,84-,85-,86?,87+,88?,89?,90-,91-,92?,93-,94-,101-,102-,103?,104?,105-,106?,107?,108-,109+,110+,111?,112?,113?,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125?,126?,129-,130?/m1/s1 3D Structure for #<Metabolite:0x00007fdb2fe977c8> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Molecular Formula | C130H240N2O59P3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2868.1959 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2866.505402924 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(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}oxan-3-yl]oxy}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-[(1R)-1,2-dihydroxyethyl]-6-{[(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}oxan-3-yl]oxy}-2-(1,2-dihydroxyethyl)-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([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/C130H239N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,128,133-144,151-158,161-162,166-168H,7-81H2,1-6H3,(H6-,131,132,145,146,159,160,163,164,165,169,170,171)/p+1/t82-,83-,84-,85-,86?,87+,88?,89?,90-,91-,92?,93-,94-,101-,102-,103?,104?,105-,106?,107?,108-,109+,110+,111?,112?,113?,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124?,125?,126?,129-,130?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DMDZBOUBYURDEM-YEJINIFKSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Saccharolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Saccharolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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