Showing metabocard for KDO2-(palmitoleoyl)-lipid IVA (MMDBc0030196)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:57:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030196 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | KDO2-(palmitoleoyl)-lipid IVA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Kdo2-(palmitoleoyl)-lipid iva is a member of the chemical class known as Polysaccharide Phosphates. These are polysaccharides in which a phosphate group is bound to at least one carbohydrate unit. (inferred from compound structure) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007feca5ce3fa8>
Mrv0541 05311207082D
164167 0 0 0 0 999 V2000
14.3231 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4052 6.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0348 4.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 12.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8929 5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2122 6.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2278 5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 12.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6074 5.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7642 7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9728 5.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 12.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6074 6.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3231 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5712 6.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1659 5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 12.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3218 7.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3231 4.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1232 7.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9109 6.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7517 13.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3218 7.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0376 4.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9302 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1040 6.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0363 8.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0376 5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7521 5.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7521 6.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0376 7.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4822 8.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8490 7.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 13.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0363 9.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0376 7.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2892 7.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0421 7.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9177 13.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7508 9.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3231 8.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8412 8.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7871 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4698 14.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7508 10.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3231 9.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6482 8.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9801 8.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2767 14.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4653 10.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 9.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2002 8.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7252 9.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8288 14.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4653 11.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 10.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5592 9.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6633 10.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1878 15.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1797 12.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6043 18.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9328 17.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2175 16.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2736 15.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4776 13.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2648 16.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0072 8.7355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9182 9.7902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6357 14.4724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1797 12.0959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.3039 18.5614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5179 16.5251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4566 15.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7498 17.7315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7325 12.6586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7127 15.7971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1454 9.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 13.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 10.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0152 11.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9947 14.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2424 11.0894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6087 14.5709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2751 17.7369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2577 17.0814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5395 12.4871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5467 17.3496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9487 16.3165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9058 15.9686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7944 11.7025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3537 15.3555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4156 14.3994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4354 11.2609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9241 17.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6209 19.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6238 16.8518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8758 18.6113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4973 10.3048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 14.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9459 16.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7815 15.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2621 7.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3662 9.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8907 13.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0323 18.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7894 16.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1475 14.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 10.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 12.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1797 10.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3043 10.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2497 14.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9747 17.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0747 17.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0915 13.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9529 18.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1957 16.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8139 19.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1729 20.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8160 16.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5898 17.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7549 17.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9229 10.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3537 9.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3932 9.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6706 13.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0717 16.2387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 11.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1805 12.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9677 15.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6014 11.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5468 15.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0588 18.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1317 16.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8470 17.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6508 16.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8834 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2029 17.3664 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.1383 9.8632 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.7523 9.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4703 10.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3808 15.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4653 12.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3327 19.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0699 17.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4854 16.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2419 18.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0415 13.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2048 16.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0593 11.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7838 14.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0035 18.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5668 17.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5683 13.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3536 17.1781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6771 16.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2148 16.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3023 11.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6253 14.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8636 13.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6903 10.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
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9 4 1 0 0 0 0
10 5 1 0 0 0 0
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100 64 1 0 0 0 0
100 98 1 1 0 0 0
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85101 1 1 0 0 0
102 81 2 0 0 0 0
86102 1 6 0 0 0
103 66 1 0 0 0 0
104 67 1 0 0 0 0
70105 1 1 0 0 0
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72107 1 1 0 0 0
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M END
3D SDF for #<Metabolite:0x00007feca5ce3fa8>
Mrv0541 05311207082D
164167 0 0 0 0 999 V2000
14.3231 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4052 6.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0348 4.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 12.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8929 5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2122 6.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2278 5.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 12.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6074 5.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 3.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7642 7.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9728 5.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 12.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6074 6.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3231 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5712 6.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1659 5.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 12.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3218 7.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3231 4.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1232 7.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9109 6.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7517 13.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3218 7.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0376 4.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9302 7.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1040 6.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 13.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0363 8.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0376 5.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7521 5.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7521 6.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0376 7.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4822 8.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8490 7.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1107 13.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0363 9.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0376 7.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2892 7.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0421 7.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9177 13.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7508 9.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3231 8.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8412 8.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7871 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4698 14.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7508 10.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3231 9.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6482 8.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9801 8.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2767 14.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4653 10.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 9.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2002 8.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7252 9.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8288 14.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4653 11.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 10.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5592 9.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6633 10.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1878 15.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1797 12.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6043 18.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9328 17.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2175 16.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2736 15.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4776 13.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2648 16.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0072 8.7355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9182 9.7902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6357 14.4724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1797 12.0959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.3039 18.5614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5179 16.5251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4566 15.6664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7498 17.7315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7325 12.6586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7127 15.7971 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1454 9.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 13.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 10.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0152 11.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9947 14.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2424 11.0894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6087 14.5709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2751 17.7369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2577 17.0814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5395 12.4871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5467 17.3496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9487 16.3165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9058 15.9686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.7944 11.7025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3537 15.3555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4156 14.3994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4354 11.2609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9241 17.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6209 19.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6238 16.8518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8758 18.6113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4973 10.3048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 14.1584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9459 16.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7815 15.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2621 7.9509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3662 9.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8907 13.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0323 18.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7894 16.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1475 14.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 10.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6087 12.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1797 10.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3043 10.1332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2497 14.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9747 17.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0747 17.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0915 13.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9529 18.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1957 16.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8139 19.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1729 20.0090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8160 16.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5898 17.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7549 17.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9229 10.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3537 9.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3932 9.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6706 13.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0717 16.2387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8942 11.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1805 12.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9677 15.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6014 11.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5468 15.5271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0588 18.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1317 16.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8470 17.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6508 16.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8834 10.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2029 17.3664 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.1383 9.8632 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.7523 9.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4703 10.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3808 15.2570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4653 12.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3327 19.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0699 17.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4854 16.4909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2419 18.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0415 13.4235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2048 16.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0593 11.2042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7838 14.5853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0035 18.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5668 17.8463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5683 13.3116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3536 17.1781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6771 16.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2148 16.7336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3023 11.0524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6253 14.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8636 13.7863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6903 10.4763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 16 1 0 0 0 0
22 17 1 0 0 0 0
23 18 1 0 0 0 0
24 19 1 0 0 0 0
25 20 1 0 0 0 0
26 21 1 0 0 0 0
27 22 1 0 0 0 0
28 23 1 0 0 0 0
29 24 1 0 0 0 0
30 25 1 0 0 0 0
31 26 1 0 0 0 0
32 31 2 0 0 0 0
32 33 1 4 0 0 0
34 33 1 0 0 0 0
35 27 1 0 0 0 0
36 28 1 0 0 0 0
37 29 1 0 0 0 0
38 30 1 0 0 0 0
39 34 1 0 0 0 0
40 35 1 0 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 38 1 0 0 0 0
44 39 1 0 0 0 0
45 40 1 0 0 0 0
46 41 1 0 0 0 0
47 42 1 0 0 0 0
48 43 1 0 0 0 0
49 44 1 0 0 0 0
50 45 1 0 0 0 0
51 46 1 0 0 0 0
52 47 1 0 0 0 0
53 48 1 0 0 0 0
54 49 1 0 0 0 0
55 50 1 0 0 0 0
56 51 1 0 0 0 0
57 52 1 0 0 0 0
58 53 1 0 0 0 0
59 54 1 0 0 0 0
70 55 1 0 0 0 0
70 60 1 0 0 0 0
71 56 1 0 0 0 0
71 61 1 0 0 0 0
72 57 1 0 0 0 0
72 62 1 0 0 0 0
73 58 1 0 0 0 0
73 63 1 0 0 0 0
74 64 1 0 0 0 0
75 66 1 0 0 0 0
76 67 1 0 0 0 0
77 65 1 0 0 0 0
78 68 1 6 0 0 0
79 69 1 1 0 0 0
80 60 1 0 0 0 0
81 63 1 0 0 0 0
82 59 1 0 0 0 0
83 61 1 0 0 0 0
84 62 1 0 0 0 0
87 74 1 0 0 0 0
88 77 1 0 0 0 0
89 78 1 0 0 0 0
90 75 1 1 0 0 0
90 87 1 0 0 0 0
91 76 1 1 0 0 0
91 88 1 0 0 0 0
92 79 1 0 0 0 0
93 85 1 0 0 0 0
93 89 1 0 0 0 0
94 86 1 0 0 0 0
94 92 1 0 0 0 0
95 86 1 0 0 0 0
96 85 1 0 0 0 0
99 65 1 0 0 0 0
99 97 1 1 0 0 0
100 64 1 0 0 0 0
100 98 1 1 0 0 0
101 80 2 0 0 0 0
85101 1 1 0 0 0
102 81 2 0 0 0 0
86102 1 6 0 0 0
103 66 1 0 0 0 0
104 67 1 0 0 0 0
70105 1 1 0 0 0
71106 1 6 0 0 0
72107 1 1 0 0 0
74108 1 1 0 0 0
75109 1 6 0 0 0
76110 1 6 0 0 0
80111 1 4 0 0 0
81112 1 4 0 0 0
113 82 2 0 0 0 0
114 83 2 0 0 0 0
115 84 2 0 0 0 0
87116 1 1 0 0 0
88117 1 1 0 0 0
89118 1 1 0 0 0
119 97 2 0 0 0 0
120 97 1 0 0 0 0
121 98 2 0 0 0 0
122 98 1 0 0 0 0
129 68 1 0 0 0 0
95129 1 1 0 0 0
130 69 1 0 0 0 0
99130 1 6 0 0 0
73131 1 1 0 0 0
131 82 1 0 0 0 0
132 78 1 0 0 0 0
132 96 1 0 0 0 0
133 79 1 0 0 0 0
133 95 1 0 0 0 0
134 83 1 0 0 0 0
93134 1 6 0 0 0
135 84 1 0 0 0 0
94135 1 1 0 0 0
77136 1 1 0 0 0
100136 1 6 0 0 0
137 91 1 0 0 0 0
137 99 1 0 0 0 0
138 90 1 0 0 0 0
138100 1 0 0 0 0
92139 1 6 0 0 0
96140 1 1 0 0 0
141123 1 0 0 0 0
141124 1 0 0 0 0
141125 2 0 0 0 0
141139 1 0 0 0 0
142126 1 0 0 0 0
142127 1 0 0 0 0
142128 2 0 0 0 0
142140 1 0 0 0 0
70143 1 1 0 0 0
71144 1 6 0 0 0
72145 1 1 0 0 0
73146 1 1 0 0 0
74147 1 6 0 0 0
75148 1 6 0 0 0
76149 1 6 0 0 0
77150 1 6 0 0 0
78151 1 1 0 0 0
79152 1 6 0 0 0
85153 1 6 0 0 0
86154 1 1 0 0 0
87155 1 6 0 0 0
88156 1 6 0 0 0
89157 1 6 0 0 0
90158 1 6 0 0 0
91159 1 6 0 0 0
92160 1 1 0 0 0
93161 1 1 0 0 0
94162 1 6 0 0 0
95163 1 6 0 0 0
96164 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0030196
> <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])(O)CCCCCCCCCCC)[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/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1
> <INCHI_KEY>
GUGOELZTMNFFOJ-RLUYZOBBSA-N
> <FORMULA>
C100H182N2O38P2
> <MOLECULAR_WEIGHT>
2082.4532
> <EXACT_MASS>
2081.184582494
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
229.88253007204358
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <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}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
18.02620676466666
> <ALOGPS_LOGS>
-4.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.1880537533171602
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5457710290401554
> <JCHEM_POLAR_SURFACE_AREA>
639.3400000000004
> <JCHEM_REFRACTIVITY>
519.7680999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
87
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.73e-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}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007feca5ce3fa8>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 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 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 102 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 103 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 123 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+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 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 142 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 143 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+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 CONECT 1 6 CONECT 2 7 CONECT 3 8 CONECT 4 9 CONECT 5 10 CONECT 6 1 11 CONECT 7 2 12 CONECT 8 3 13 CONECT 9 4 14 CONECT 10 5 15 CONECT 11 6 16 CONECT 12 7 17 CONECT 13 8 18 CONECT 14 9 19 CONECT 15 10 20 CONECT 16 11 21 CONECT 17 12 22 CONECT 18 13 23 CONECT 19 14 24 CONECT 20 15 25 CONECT 21 16 26 CONECT 22 17 27 CONECT 23 18 28 CONECT 24 19 29 CONECT 25 20 30 CONECT 26 21 31 CONECT 27 22 35 CONECT 28 23 36 CONECT 29 24 37 CONECT 30 25 38 CONECT 31 26 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 39 CONECT 35 27 40 CONECT 36 28 41 CONECT 37 29 42 CONECT 38 30 43 CONECT 39 34 44 CONECT 40 35 45 CONECT 41 36 46 CONECT 42 37 47 CONECT 43 38 48 CONECT 44 39 49 CONECT 45 40 50 CONECT 46 41 51 CONECT 47 42 52 CONECT 48 43 53 CONECT 49 44 54 CONECT 50 45 55 CONECT 51 46 56 CONECT 52 47 57 CONECT 53 48 58 CONECT 54 49 59 CONECT 55 50 70 CONECT 56 51 71 CONECT 57 52 72 CONECT 58 53 73 CONECT 59 54 82 CONECT 60 70 80 CONECT 61 71 83 CONECT 62 72 84 CONECT 63 73 81 CONECT 64 74 100 CONECT 65 77 99 CONECT 66 75 103 CONECT 67 76 104 CONECT 68 78 129 CONECT 69 79 130 CONECT 70 55 60 105 143 CONECT 71 56 61 106 144 CONECT 72 57 62 107 145 CONECT 73 58 63 131 146 CONECT 74 64 87 108 147 CONECT 75 66 90 109 148 CONECT 76 67 91 110 149 CONECT 77 65 88 136 150 CONECT 78 68 89 132 151 CONECT 79 69 92 133 152 CONECT 80 60 101 111 CONECT 81 63 102 112 CONECT 82 59 113 131 CONECT 83 61 114 134 CONECT 84 62 115 135 CONECT 85 93 96 101 153 CONECT 86 94 95 102 154 CONECT 87 74 90 116 155 CONECT 88 77 91 117 156 CONECT 89 78 93 118 157 CONECT 90 75 87 138 158 CONECT 91 76 88 137 159 CONECT 92 79 94 139 160 CONECT 93 85 89 134 161 CONECT 94 86 92 135 162 CONECT 95 86 129 133 163 CONECT 96 85 132 140 164 CONECT 97 99 119 120 CONECT 98 100 121 122 CONECT 99 65 97 130 137 CONECT 100 64 98 136 138 CONECT 101 80 85 CONECT 102 81 86 CONECT 103 66 CONECT 104 67 CONECT 105 70 CONECT 106 71 CONECT 107 72 CONECT 108 74 CONECT 109 75 CONECT 110 76 CONECT 111 80 CONECT 112 81 CONECT 113 82 CONECT 114 83 CONECT 115 84 CONECT 116 87 CONECT 117 88 CONECT 118 89 CONECT 119 97 CONECT 120 97 CONECT 121 98 CONECT 122 98 CONECT 123 141 CONECT 124 141 CONECT 125 141 CONECT 126 142 CONECT 127 142 CONECT 128 142 CONECT 129 68 95 CONECT 130 69 99 CONECT 131 73 82 CONECT 132 78 96 CONECT 133 79 95 CONECT 134 83 93 CONECT 135 84 94 CONECT 136 77 100 CONECT 137 91 99 CONECT 138 90 100 CONECT 139 92 141 CONECT 140 96 142 CONECT 141 123 124 125 139 CONECT 142 126 127 128 140 CONECT 143 70 CONECT 144 71 CONECT 145 72 CONECT 146 73 CONECT 147 74 CONECT 148 75 CONECT 149 76 CONECT 150 77 CONECT 151 78 CONECT 152 79 CONECT 153 85 CONECT 154 86 CONECT 155 87 CONECT 156 88 CONECT 157 89 CONECT 158 90 CONECT 159 91 CONECT 160 92 CONECT 161 93 CONECT 162 94 CONECT 163 95 CONECT 164 96 MASTER 0 0 0 0 0 0 0 0 164 0 334 0 END SMILES for #<Metabolite:0x00007feca5ce3fa8>[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])(O)CCCCCCCCCCC)[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:0x00007feca5ce3fa8>InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 3D Structure for #<Metabolite:0x00007feca5ce3fa8> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C100H182N2O38P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2082.4532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2081.184582494 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)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}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)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])(O)CCCCCCCCCCC)[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/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GUGOELZTMNFFOJ-RLUYZOBBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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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 | 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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