Showing metabocard for KDO2-lipid A, cold adapted (MMDBc0030195)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:57:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MiMeDB ID | MMDBc0030195 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | KDO2-lipid A, cold adapted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | KDO2-lipid A, cold adapted is a constituent of LPS. Lipid A is the hydrophobic anchor of the outer membrane lipopolysaccharide of E. coli. Free lipid A does not exist as such in cells. It is normally found glycosylated with two KDO (3-deoxy-D-manno-octulosonic acid) residues and acylated with laurate and myristate residues. However if E. coli cells are subjected to cold shock or grown at low temperatures the laurate residue is replaced by palmitoleate. Myristate is subsequently added, resulting in a distinct cold adapted form of KDO2-lipid A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055b76dcc93e8>
Mrv0541 05311207082D
179182 0 0 0 0 999 V2000
5.1134 -22.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0583 -10.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5202 -28.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4524 -30.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2617 -16.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x000055b76dcc93e8>
Mrv0541 05311207082D
179182 0 0 0 0 999 V2000
5.1134 -22.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0583 -10.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5202 -28.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4524 -30.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2617 -16.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3550 -10.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 -21.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3211 -29.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6516 -30.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4905 -17.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7829 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4863 -21.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0880 -11.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8931 -28.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4228 -29.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2914 -17.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0117 -11.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7151 -22.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8888 -12.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6939 -28.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6219 -29.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5202 -18.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4397 -12.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5160 -22.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1177 -12.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2660 -28.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3931 -28.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.6685 -13.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.5499 -19.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0965 -13.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5456 -23.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1473 -13.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7744 -24.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5753 -24.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9482 -14.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1473 -24.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6389 -27.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3634 -27.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3507 -19.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3253 -14.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1770 -14.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9482 -24.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4397 -27.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5626 -27.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5795 -20.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7533 -15.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9778 -15.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5202 -23.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0117 -27.3865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3338 -26.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3804 -20.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9821 -16.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3211 -24.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2066 -15.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8126 -27.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5329 -26.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6092 -21.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4100 -16.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8931 -23.4233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0075 -16.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3846 -26.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3041 -25.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4100 -21.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6389 -17.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6939 -23.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2363 -16.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7575 -26.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2745 -25.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4397 -22.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2956 -18.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4939 -16.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7782 -17.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0104 -19.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9023 -20.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1855 -22.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0711 -19.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1855 -27.1883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.5033 -25.8012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.6389 -22.6307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0668 -18.0731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.1787 -17.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.3256 -19.0899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.2365 -19.9130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.5985 -17.8256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.4143 -22.8289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4990 -19.6583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5287 -25.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0117 -22.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2660 -23.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0372 -17.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4736 -24.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0965 -19.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8719 -24.4141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3550 -20.8473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.1226 -17.9038 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.0846 -18.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2151 -23.0270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.3817 -18.2668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.7504 -19.2464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.6982 -19.4602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4439 -23.8196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1261 -20.0546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1558 -21.0454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.0711 -24.2160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7592 -18.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5242 -16.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4439 -18.6675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.7530 -16.9836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1007 -25.2068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.7829 -21.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.7513 -19.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3884 -21.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4143 -27.9810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9312 -26.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9195 -16.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5848 -19.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0568 -19.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7278 -25.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8126 -22.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0372 -22.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6092 -16.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9016 -25.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6685 -18.4694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8074 -18.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9049 -18.4044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7872 -22.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8152 -17.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0183 -18.5704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7234 -15.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0962 -15.5965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6359 -18.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4469 -17.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6134 -17.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5000 -25.4131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8963 -23.8114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8973 -24.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3846 -21.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8719 -19.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0668 -23.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2660 -17.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8422 -23.4233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7278 -20.4510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2448 -24.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3253 -19.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9327 -17.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9301 -19.3341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6969 -17.8067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4694 -18.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4990 -24.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0414 -18.0731 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.6982 -24.6123 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.9567 -26.3957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0753 -25.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2109 -22.0362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8677 -18.2712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2347 -16.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8977 -18.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4162 -20.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1124 -17.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7485 -22.0746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0129 -18.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6922 -24.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5346 -20.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.8634 -17.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4188 -17.7379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2712 -22.2039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1826 -18.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5707 -19.1587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0324 -18.7059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9301 -24.4862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3853 -20.4176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5838 -21.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2999 -25.0086 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
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20 14 1 0 0 0 0
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36 30 1 0 0 0 0
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38 32 1 0 0 0 0
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39 40 1 4 0 0 0
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63 57 1 0 0 0 0
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65 59 1 0 0 0 0
66 60 1 0 0 0 0
67 61 1 0 0 0 0
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69 63 1 0 0 0 0
70 64 1 0 0 0 0
71 65 1 0 0 0 0
72 66 1 0 0 0 0
83 67 1 0 0 0 0
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84 68 1 0 0 0 0
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86 70 1 0 0 0 0
86 76 1 0 0 0 0
87 77 1 0 0 0 0
88 79 1 0 0 0 0
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90 78 1 0 0 0 0
91 81 1 6 0 0 0
92 82 1 1 0 0 0
93 73 1 0 0 0 0
94 75 1 0 0 0 0
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98 76 1 0 0 0 0
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102 90 1 0 0 0 0
103 91 1 0 0 0 0
104 88 1 1 0 0 0
104101 1 0 0 0 0
105 89 1 1 0 0 0
105102 1 0 0 0 0
106 92 1 0 0 0 0
107 99 1 0 0 0 0
107103 1 0 0 0 0
108100 1 0 0 0 0
108106 1 0 0 0 0
109100 1 0 0 0 0
110 99 1 0 0 0 0
113 78 1 0 0 0 0
113111 1 1 0 0 0
114 77 1 0 0 0 0
114112 1 1 0 0 0
115 93 2 0 0 0 0
99115 1 1 0 0 0
116 94 2 0 0 0 0
100116 1 6 0 0 0
117 79 1 0 0 0 0
118 80 1 0 0 0 0
83119 1 1 0 0 0
84120 1 6 0 0 0
87121 1 1 0 0 0
88122 1 6 0 0 0
89123 1 1 0 0 0
93124 1 4 0 0 0
94125 1 4 0 0 0
126 95 2 0 0 0 0
127 96 2 0 0 0 0
128 97 2 0 0 0 0
129 98 2 0 0 0 0
101130 1 1 0 0 0
102131 1 1 0 0 0
103132 1 1 0 0 0
133111 2 0 0 0 0
134111 1 0 0 0 0
135112 2 0 0 0 0
136112 1 0 0 0 0
143 81 1 0 0 0 0
109143 1 1 0 0 0
144 82 1 0 0 0 0
113144 1 6 0 0 0
85145 1 1 0 0 0
145 95 1 0 0 0 0
86146 1 1 0 0 0
146 96 1 0 0 0 0
147 91 1 0 0 0 0
147110 1 0 0 0 0
148 92 1 0 0 0 0
148109 1 0 0 0 0
149 97 1 0 0 0 0
107149 1 6 0 0 0
150 98 1 0 0 0 0
108150 1 1 0 0 0
90151 1 1 0 0 0
114151 1 6 0 0 0
152105 1 0 0 0 0
152113 1 0 0 0 0
153104 1 0 0 0 0
153114 1 0 0 0 0
106154 1 6 0 0 0
110155 1 1 0 0 0
156137 1 0 0 0 0
156138 1 0 0 0 0
156139 2 0 0 0 0
156154 1 0 0 0 0
157140 1 0 0 0 0
157141 1 0 0 0 0
157142 2 0 0 0 0
157155 1 0 0 0 0
83158 1 1 0 0 0
84159 1 6 0 0 0
85160 1 1 0 0 0
86161 1 1 0 0 0
87162 1 6 0 0 0
88163 1 6 0 0 0
89164 1 1 0 0 0
90165 1 6 0 0 0
91166 1 1 0 0 0
92167 1 6 0 0 0
99168 1 6 0 0 0
100169 1 1 0 0 0
101170 1 6 0 0 0
102171 1 6 0 0 0
103172 1 6 0 0 0
104173 1 6 0 0 0
105174 1 6 0 0 0
106175 1 1 0 0 0
107176 1 1 0 0 0
108177 1 6 0 0 0
109178 1 6 0 0 0
110179 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0030195
> <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])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)=O)[C@@]([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)CCCCCCCC=CCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1
> <INCHI_KEY>
YMYMIWUIGJUAIZ-ZORMGUNWSA-N
> <FORMULA>
C114H208N2O39P2
> <MOLECULAR_WEIGHT>
2292.8088
> <EXACT_MASS>
2291.382947948
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
260.54185943574737
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-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-(hexadec-9-enoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
4.59
> <JCHEM_LOGP>
24.058123336999998
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.1880537081447367
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5457710102866278
> <JCHEM_POLAR_SURFACE_AREA>
645.4100000000004
> <JCHEM_REFRACTIVITY>
584.1574999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
101
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-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-(hexadec-9-enoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x000055b76dcc93e8>HEADER PROTEIN 31-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-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 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0.000 0.00 0.00 P+0 HETATM 157 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 158 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 159 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 161 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 162 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 163 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 164 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 165 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 166 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 167 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 169 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 170 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 171 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 172 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 173 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 174 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 175 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 177 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 178 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 179 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 38 CONECT 33 27 43 CONECT 34 28 44 CONECT 35 29 45 CONECT 36 30 46 CONECT 37 31 39 CONECT 38 32 41 CONECT 39 37 40 CONECT 40 39 42 CONECT 41 38 47 CONECT 42 40 48 CONECT 43 33 49 CONECT 44 34 50 CONECT 45 35 51 CONECT 46 36 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 60 CONECT 54 48 59 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 54 65 CONECT 60 53 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 69 CONECT 64 58 70 CONECT 65 59 71 CONECT 66 60 72 CONECT 67 61 83 CONECT 68 62 84 CONECT 69 63 85 CONECT 70 64 86 CONECT 71 65 95 CONECT 72 66 96 CONECT 73 83 93 CONECT 74 84 97 CONECT 75 85 94 CONECT 76 86 98 CONECT 77 87 114 CONECT 78 90 113 CONECT 79 88 117 CONECT 80 89 118 CONECT 81 91 143 CONECT 82 92 144 CONECT 83 67 73 119 158 CONECT 84 68 74 120 159 CONECT 85 69 75 145 160 CONECT 86 70 76 146 161 CONECT 87 77 101 121 162 CONECT 88 79 104 122 163 CONECT 89 80 105 123 164 CONECT 90 78 102 151 165 CONECT 91 81 103 147 166 CONECT 92 82 106 148 167 CONECT 93 73 115 124 CONECT 94 75 116 125 CONECT 95 71 126 145 CONECT 96 72 127 146 CONECT 97 74 128 149 CONECT 98 76 129 150 CONECT 99 107 110 115 168 CONECT 100 108 109 116 169 CONECT 101 87 104 130 170 CONECT 102 90 105 131 171 CONECT 103 91 107 132 172 CONECT 104 88 101 153 173 CONECT 105 89 102 152 174 CONECT 106 92 108 154 175 CONECT 107 99 103 149 176 CONECT 108 100 106 150 177 CONECT 109 100 143 148 178 CONECT 110 99 147 155 179 CONECT 111 113 133 134 CONECT 112 114 135 136 CONECT 113 78 111 144 152 CONECT 114 77 112 151 153 CONECT 115 93 99 CONECT 116 94 100 CONECT 117 79 CONECT 118 80 CONECT 119 83 CONECT 120 84 CONECT 121 87 CONECT 122 88 CONECT 123 89 CONECT 124 93 CONECT 125 94 CONECT 126 95 CONECT 127 96 CONECT 128 97 CONECT 129 98 CONECT 130 101 CONECT 131 102 CONECT 132 103 CONECT 133 111 CONECT 134 111 CONECT 135 112 CONECT 136 112 CONECT 137 156 CONECT 138 156 CONECT 139 156 CONECT 140 157 CONECT 141 157 CONECT 142 157 CONECT 143 81 109 CONECT 144 82 113 CONECT 145 85 95 CONECT 146 86 96 CONECT 147 91 110 CONECT 148 92 109 CONECT 149 97 107 CONECT 150 98 108 CONECT 151 90 114 CONECT 152 105 113 CONECT 153 104 114 CONECT 154 106 156 CONECT 155 110 157 CONECT 156 137 138 139 154 CONECT 157 140 141 142 155 CONECT 158 83 CONECT 159 84 CONECT 160 85 CONECT 161 86 CONECT 162 87 CONECT 163 88 CONECT 164 89 CONECT 165 90 CONECT 166 91 CONECT 167 92 CONECT 168 99 CONECT 169 100 CONECT 170 101 CONECT 171 102 CONECT 172 103 CONECT 173 104 CONECT 174 105 CONECT 175 106 CONECT 176 107 CONECT 177 108 CONECT 178 109 CONECT 179 110 MASTER 0 0 0 0 0 0 0 0 179 0 364 0 END SMILES for #<Metabolite:0x000055b76dcc93e8>[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])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)=O)[C@@]([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)CCCCCCCC=CCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x000055b76dcc93e8>InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 3D Structure for #<Metabolite:0x000055b76dcc93e8> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C114H208N2O39P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2292.8088 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2291.382947948 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-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-(hexadec-9-enoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-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-(hexadec-9-enoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}-5-hydroxyoxane-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])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)=O)[C@@]([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)CCCCCCCC=CCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YMYMIWUIGJUAIZ-ZORMGUNWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Proteins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources |
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | 25203646 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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