Showing metabocard for KDO(2)-lipid IV(A) with laurate (MMDBc0031616)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-11-18 01:41:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-08-31 18:22:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite ID | MMDBc0031616 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | KDO(2)-lipid IV(A) with laurate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | KDO(2)-lipid IV(a) is a saccharolipid. The most familiar saccharolipids are the acylated glucosamine precursors of the lipid A component of the lipopolysaccharides in Gram-negative bacteria. Typical lipid A molecules are disaccharides of glucosamine, which are derivatized with as many as seven fatty-acyl chains. The minimal lipopolysaccharide required for growth in E. coli is Kdo2-Lipid A, a hexa-acylated disaccharide of glucosamine that is glycosylated with two 3-deoxy-D-manno-octulosonic acid (Kdo) residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for #<Metabolite:0x00007fecf3e99b60>Mrv0541 08091208212D 160163 0 0 0 0 999 V2000 19.4134 7.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2563 9.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2207 6.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1767 6.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9634 7.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4324 9.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 13.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8183 7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1396 7.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0586 9.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 13.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 8.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6900 8.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6897 6.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2347 9.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 13.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3756 8.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9201 8.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8658 6.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8609 10.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 14.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2473 9.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7917 9.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4919 7.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0370 10.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 14.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8889 10.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0218 9.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9419 8.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 11.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 15.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7606 11.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8935 10.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5680 8.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8393 11.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 14.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4022 11.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1236 10.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0180 9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4654 12.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 15.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2739 12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9952 11.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6441 10.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6416 12.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 15.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9155 12.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2253 11.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0940 10.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2677 12.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7101 16.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7872 13.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0970 12.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1701 12.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0700 13.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9839 16.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3005 15.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6893 22.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2653 20.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7478 19.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8630 18.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4769 16.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8052 18.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7202 11.6173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4439 12.9563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5339 16.2933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4288 14.1859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4484 21.8363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9887 19.7025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0739 18.6892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0545 20.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8508 15.2943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3553 18.2360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6878 12.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9421 15.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3270 13.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3547 14.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8077 16.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5985 13.8235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4554 16.8530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5482 21.0174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6573 20.0561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6746 15.2504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8889 20.5215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4710 19.2524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5314 18.2799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0485 14.5150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0815 17.5884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2792 16.8091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7747 13.8674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3199 19.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6561 22.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0790 19.5751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0299 21.6635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9724 13.0881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8137 16.3344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4071 19.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4659 18.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8963 11.6612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9939 12.2648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9078 15.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1077 22.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3294 19.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8876 17.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2462 13.7357 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.7120 15.2231 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.6854 12.5560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7962 13.0442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1816 16.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3073 20.6943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4465 20.2966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1246 15.9419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2201 20.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6605 19.4022 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.8322 22.4428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1060 23.0904 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.2990 19.2569 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.9160 20.1568 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 13.0575 20.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4340 12.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9632 12.0666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0725 11.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6531 16.0737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6290 18.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1987 13.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4008 14.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7291 17.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8723 14.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2576 17.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2408 21.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6819 19.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1298 20.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1575 19.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3247 13.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6075 19.7069 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.6986 12.4405 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 17.5440 11.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8938 13.6478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 17.0287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6588 14.4822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3486 22.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4386 20.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9741 19.5081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4516 21.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0371 16.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 18.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3877 14.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6383 16.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2075 21.5133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8436 20.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5748 16.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7127 20.4776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1303 19.7483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7177 19.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6513 13.9518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4222 17.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8292 16.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1486 13.1320 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 27 1 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 35 30 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 38 33 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 66 51 1 0 0 0 0 66 56 1 0 0 0 0 67 52 1 0 0 0 0 67 57 1 0 0 0 0 68 53 1 0 0 0 0 68 58 1 0 0 0 0 69 54 1 0 0 0 0 69 59 1 0 0 0 0 70 60 1 0 0 0 0 71 62 1 0 0 0 0 72 63 1 0 0 0 0 73 61 1 0 0 0 0 74 64 1 6 0 0 0 75 65 1 1 0 0 0 76 56 1 0 0 0 0 77 59 1 0 0 0 0 78 55 1 0 0 0 0 79 57 1 0 0 0 0 80 58 1 0 0 0 0 83 70 1 0 0 0 0 84 73 1 0 0 0 0 85 74 1 0 0 0 0 86 71 1 1 0 0 0 86 83 1 0 0 0 0 87 72 1 1 0 0 0 87 84 1 0 0 0 0 88 75 1 0 0 0 0 89 81 1 0 0 0 0 89 85 1 0 0 0 0 90 82 1 0 0 0 0 90 88 1 0 0 0 0 91 82 1 0 0 0 0 92 81 1 0 0 0 0 95 61 1 0 0 0 0 95 93 1 1 0 0 0 96 60 1 0 0 0 0 96 94 1 1 0 0 0 97 76 2 0 0 0 0 81 97 1 1 0 0 0 98 77 2 0 0 0 0 82 98 1 6 0 0 0 99 62 1 0 0 0 0 100 63 1 0 0 0 0 66101 1 6 0 0 0 67102 1 6 0 0 0 68103 1 1 0 0 0 70104 1 1 0 0 0 71105 1 6 0 0 0 72106 1 6 0 0 0 76107 1 4 0 0 0 77108 1 4 0 0 0 109 78 2 0 0 0 0 110 79 2 0 0 0 0 111 80 2 0 0 0 0 83112 1 1 0 0 0 84113 1 1 0 0 0 85114 1 1 0 0 0 115 93 2 0 0 0 0 116 93 1 0 0 0 0 117 94 2 0 0 0 0 118 94 1 0 0 0 0 125 64 1 0 0 0 0 91125 1 1 0 0 0 126 65 1 0 0 0 0 95126 1 6 0 0 0 69127 1 1 0 0 0 127 78 1 0 0 0 0 128 74 1 0 0 0 0 128 92 1 0 0 0 0 129 75 1 0 0 0 0 129 91 1 0 0 0 0 130 79 1 0 0 0 0 89130 1 6 0 0 0 131 80 1 0 0 0 0 90131 1 1 0 0 0 73132 1 1 0 0 0 96132 1 6 0 0 0 133 87 1 0 0 0 0 133 95 1 0 0 0 0 134 86 1 0 0 0 0 134 96 1 0 0 0 0 88135 1 6 0 0 0 92136 1 1 0 0 0 137119 1 0 0 0 0 137120 1 0 0 0 0 137121 2 0 0 0 0 137135 1 0 0 0 0 138122 1 0 0 0 0 138123 1 0 0 0 0 138124 2 0 0 0 0 138136 1 0 0 0 0 66139 1 6 0 0 0 67140 1 6 0 0 0 68141 1 1 0 0 0 69142 1 1 0 0 0 70143 1 6 0 0 0 71144 1 6 0 0 0 72145 1 6 0 0 0 73146 1 6 0 0 0 74147 1 1 0 0 0 75148 1 6 0 0 0 81149 1 6 0 0 0 82150 1 1 0 0 0 83151 1 6 0 0 0 84152 1 6 0 0 0 85153 1 6 0 0 0 86154 1 6 0 0 0 87155 1 6 0 0 0 88156 1 1 0 0 0 89157 1 1 0 0 0 90158 1 6 0 0 0 91159 1 6 0 0 0 92160 1 6 0 0 0 M CHG 6 107 -1 108 -1 116 -1 118 -1 119 -1 120 -1 M END 3D SDF for #<Metabolite:0x00007fecf3e99b60>Mrv0541 08091208212D 160163 0 0 0 0 999 V2000 19.4134 7.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2563 9.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2207 6.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1767 6.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9634 7.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4324 9.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 13.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8623 7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8183 7.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1396 7.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0586 9.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 13.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 8.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6900 8.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6897 6.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2347 9.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4388 13.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3756 8.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9201 8.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8658 6.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8609 10.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 14.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2473 9.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7917 9.4443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4919 7.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0370 10.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 14.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8889 10.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0218 9.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9419 8.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6631 11.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 15.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7606 11.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8935 10.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5680 8.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8393 11.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 14.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4022 11.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1236 10.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0180 9.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4654 12.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 15.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2739 12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9952 11.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6441 10.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6416 12.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2601 15.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9155 12.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2253 11.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0940 10.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2677 12.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7101 16.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7872 13.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0970 12.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1701 12.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0700 13.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9839 16.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3005 15.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6893 22.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2653 20.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7478 19.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8630 18.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4769 16.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8052 18.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7202 11.6173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4439 12.9563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5339 16.2933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4288 14.1859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4484 21.8363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9887 19.7025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0739 18.6892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0545 20.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8508 15.2943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3553 18.2360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6878 12.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9421 15.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3270 13.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3547 14.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8077 16.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5985 13.8235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4554 16.8530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5482 21.0174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6573 20.0561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6746 15.2504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8889 20.5215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4710 19.2524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5314 18.2799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0485 14.5150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0815 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70104 1 1 0 0 0 71105 1 6 0 0 0 72106 1 6 0 0 0 76107 1 4 0 0 0 77108 1 4 0 0 0 109 78 2 0 0 0 0 110 79 2 0 0 0 0 111 80 2 0 0 0 0 83112 1 1 0 0 0 84113 1 1 0 0 0 85114 1 1 0 0 0 115 93 2 0 0 0 0 116 93 1 0 0 0 0 117 94 2 0 0 0 0 118 94 1 0 0 0 0 125 64 1 0 0 0 0 91125 1 1 0 0 0 126 65 1 0 0 0 0 95126 1 6 0 0 0 69127 1 1 0 0 0 127 78 1 0 0 0 0 128 74 1 0 0 0 0 128 92 1 0 0 0 0 129 75 1 0 0 0 0 129 91 1 0 0 0 0 130 79 1 0 0 0 0 89130 1 6 0 0 0 131 80 1 0 0 0 0 90131 1 1 0 0 0 73132 1 1 0 0 0 96132 1 6 0 0 0 133 87 1 0 0 0 0 133 95 1 0 0 0 0 134 86 1 0 0 0 0 134 96 1 0 0 0 0 88135 1 6 0 0 0 92136 1 1 0 0 0 137119 1 0 0 0 0 137120 1 0 0 0 0 137121 2 0 0 0 0 137135 1 0 0 0 0 138122 1 0 0 0 0 138123 1 0 0 0 0 138124 2 0 0 0 0 138136 1 0 0 0 0 66139 1 6 0 0 0 67140 1 6 0 0 0 68141 1 1 0 0 0 69142 1 1 0 0 0 70143 1 6 0 0 0 71144 1 6 0 0 0 72145 1 6 0 0 0 73146 1 6 0 0 0 74147 1 1 0 0 0 75148 1 6 0 0 0 81149 1 6 0 0 0 82150 1 1 0 0 0 83151 1 6 0 0 0 84152 1 6 0 0 0 85153 1 6 0 0 0 86154 1 6 0 0 0 87155 1 6 0 0 0 88156 1 1 0 0 0 89157 1 1 0 0 0 90158 1 6 0 0 0 91159 1 6 0 0 0 92160 1 6 0 0 0 M CHG 6 107 -1 108 -1 116 -1 118 -1 119 -1 120 -1 M END > <DATABASE_ID> MMDBc0031616 > <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)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 > <INCHI_KEY> JVUUYJGQIVCMIU-ZODGSCPMSA-H > <FORMULA> C96H170N2O38P2 > <MOLECULAR_WEIGHT> 2022.3151 > <EXACT_MASS> 2021.09068211 > <JCHEM_ACCEPTOR_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 220.47208016932976 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> -6 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonatooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylate > <ALOGPS_LOGP> 4.37 > <JCHEM_LOGP> 16.609853761333326 > <ALOGPS_LOGS> -4.54 > <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> 656.3200000000003 > <JCHEM_REFRACTIVITY> 540.7788999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 84 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.07e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonatooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for #<Metabolite:0x00007fecf3e99b60>HEADER PROTEIN 09-AUG-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-AUG-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 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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 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 98 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 99 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+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-1 HETATM 108 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 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-1 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-1 HETATM 119 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 HETATM 120 O UNK 0 0.000 0.000 0.000 0.00 0.00 O-1 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 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 138 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 139 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+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 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 32 CONECT 28 23 33 CONECT 29 24 34 CONECT 30 25 35 CONECT 31 26 36 CONECT 32 27 37 CONECT 33 28 38 CONECT 34 29 39 CONECT 35 30 40 CONECT 36 31 41 CONECT 37 32 42 CONECT 38 33 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 66 CONECT 52 47 67 CONECT 53 48 68 CONECT 54 49 69 CONECT 55 50 78 CONECT 56 66 76 CONECT 57 67 79 CONECT 58 68 80 CONECT 59 69 77 CONECT 60 70 96 CONECT 61 73 95 CONECT 62 71 99 CONECT 63 72 100 CONECT 64 74 125 CONECT 65 75 126 CONECT 66 51 56 101 139 CONECT 67 52 57 102 140 CONECT 68 53 58 103 141 CONECT 69 54 59 127 142 CONECT 70 60 83 104 143 CONECT 71 62 86 105 144 CONECT 72 63 87 106 145 CONECT 73 61 84 132 146 CONECT 74 64 85 128 147 CONECT 75 65 88 129 148 CONECT 76 56 97 107 CONECT 77 59 98 108 CONECT 78 55 109 127 CONECT 79 57 110 130 CONECT 80 58 111 131 CONECT 81 89 92 97 149 CONECT 82 90 91 98 150 CONECT 83 70 86 112 151 CONECT 84 73 87 113 152 CONECT 85 74 89 114 153 CONECT 86 71 83 134 154 CONECT 87 72 84 133 155 CONECT 88 75 90 135 156 CONECT 89 81 85 130 157 CONECT 90 82 88 131 158 CONECT 91 82 125 129 159 CONECT 92 81 128 136 160 CONECT 93 95 115 116 CONECT 94 96 117 118 CONECT 95 61 93 126 133 CONECT 96 60 94 132 134 CONECT 97 76 81 CONECT 98 77 82 CONECT 99 62 CONECT 100 63 CONECT 101 66 CONECT 102 67 CONECT 103 68 CONECT 104 70 CONECT 105 71 CONECT 106 72 CONECT 107 76 CONECT 108 77 CONECT 109 78 CONECT 110 79 CONECT 111 80 CONECT 112 83 CONECT 113 84 CONECT 114 85 CONECT 115 93 CONECT 116 93 CONECT 117 94 CONECT 118 94 CONECT 119 137 CONECT 120 137 CONECT 121 137 CONECT 122 138 CONECT 123 138 CONECT 124 138 CONECT 125 64 91 CONECT 126 65 95 CONECT 127 69 78 CONECT 128 74 92 CONECT 129 75 91 CONECT 130 79 89 CONECT 131 80 90 CONECT 132 73 96 CONECT 133 87 95 CONECT 134 86 96 CONECT 135 88 137 CONECT 136 92 138 CONECT 137 119 120 121 135 CONECT 138 122 123 124 136 CONECT 139 66 CONECT 140 67 CONECT 141 68 CONECT 142 69 CONECT 143 70 CONECT 144 71 CONECT 145 72 CONECT 146 73 CONECT 147 74 CONECT 148 75 CONECT 149 81 CONECT 150 82 CONECT 151 83 CONECT 152 84 CONECT 153 85 CONECT 154 86 CONECT 155 87 CONECT 156 88 CONECT 157 89 CONECT 158 90 CONECT 159 91 CONECT 160 92 MASTER 0 0 0 0 0 0 0 0 160 0 326 0 END SMILES for #<Metabolite:0x00007fecf3e99b60>[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)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x00007fecf3e99b60>InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 3D Structure for #<Metabolite:0x00007fecf3e99b60> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Molecular Formula | C96H170N2O38P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2022.3151 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2021.09068211 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonatooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,4R,5R,6R)-4-{[(2R,4R,5R,6R)-2-carboxylato-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-2-{[(2R,3S,4R,5R,6R)-5-{[(3R)-3-(dodecanoyloxy)-1-oxidotetradecylidene]amino}-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-{[(3R)-3-hydroxy-1-oxidotetradecylidene]amino}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonatooxy)oxan-2-yl]methoxy}-5-hydroxyoxane-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C([O-])C[C@]([H])(O)CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JVUUYJGQIVCMIU-ZODGSCPMSA-H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Acylaminosugars | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors |
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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 |
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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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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 | KDO2-LAUROYL-LIPID-IVA | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 25244565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 61524 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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