Showing metabocard for Glucosyl-heptosyl2-KDO2-lipid A (MMDBc0030169)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:56:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030169 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Glucosyl-heptosyl2-KDO2-lipid A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Glucosyl-heptosyl2-kdo2-lipid a belongs to the class of Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses. (inferred from compound structure) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x0000556b66130020>Mrv0541 05301214542D 229235 0 0 0 0 999 V2000 17.3038 7.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1274 28.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5905 17.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1676 16.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6004 6.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8540 9.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1046 7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8917 28.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2415 18.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3964 17.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0284 7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0828 9.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3334 8.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0051 27.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0059 18.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1972 17.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2572 8.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8837 10.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1343 8.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7695 27.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6569 18.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7693 17.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6851 8.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1125 10.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3631 9.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8828 26.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4213 18.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5701 17.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 9.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9133 10.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1639 9.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6472 26.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0723 18.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1421 16.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3419 10.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1421 11.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3928 10.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1936 10.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7606 25.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8367 18.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9430 17.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5707 11.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9430 11.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4224 11.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5249 25.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4877 19.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5150 16.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9987 11.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1718 12.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2233 11.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6383 24.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2521 18.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3159 16.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2275 12.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9726 12.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4521 12.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4027 23.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9031 19.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8879 16.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6555 13.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2015 13.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2529 12.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5160 23.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6675 18.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6888 16.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8843 13.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0023 13.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4817 13.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3938 22.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0829 19.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0616 15.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5411 15.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3178 17.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1968 19.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8274 24.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0911 18.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 17.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1261 22.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1260 17.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3290 19.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2732 19.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2804 22.8666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3185 19.4016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.2608 15.7539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3123 14.4281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4312 17.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3890 23.3448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7051 18.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6110 16.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5121 21.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0213 19.8203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.5644 18.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5646 19.9906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6221 18.7490 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1582 21.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2905 16.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2311 14.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2826 13.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7339 19.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9690 15.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0359 20.6114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3201 17.7354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.1956 16.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3889 18.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9136 19.4839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.8273 18.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4413 19.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9679 19.6387 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5994 22.5855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5470 21.1575 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0203 21.0667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7750 22.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1435 19.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8466 17.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0737 21.2483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.4597 20.5191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7355 17.9318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1493 19.7943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0845 17.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4064 20.3376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9854 21.8563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2068 18.5526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.6869 21.1182 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.6168 19.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7226 21.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1959 21.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1987 21.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3567 18.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8108 20.5797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9688 18.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2715 20.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0913 16.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4414 24.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6526 17.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0263 17.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3016 22.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5120 16.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9314 23.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2051 20.2187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7802 16.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5645 23.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8806 19.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7243 16.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1969 22.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8092 22.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7184 17.3391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6591 15.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8546 12.8428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6205 20.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1682 15.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3089 15.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7749 17.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0270 18.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6517 18.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8797 20.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3539 18.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0379 23.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9330 20.4284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4588 21.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3717 21.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4136 20.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8058 19.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5717 18.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4685 15.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7961 16.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0188 16.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7178 23.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7313 21.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8756 22.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4424 18.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1598 20.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0320 14.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5114 14.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1784 18.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4513 20.8078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8578 19.0594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4982 19.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1978 16.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3366 21.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7575 20.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2841 20.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2308 20.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8099 21.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4073 19.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7332 18.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2492 21.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4999 17.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5735 21.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6132 16.8042 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 22.2246 22.4421 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.6294 22.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4318 18.5844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.4896 16.5465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1131 14.6263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6668 17.3788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2134 23.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5295 18.9399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4976 17.7715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.6877 21.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5828 19.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.1765 17.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9507 19.2615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0082 18.0198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5975 19.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.9125 17.1613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5446 16.2512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.2159 17.3133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5257 18.9307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.2133 18.0897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.2657 19.5177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7950 18.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9873 23.1386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3715 21.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8448 21.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9479 23.4224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.2568 18.8518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9599 16.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8981 21.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8457 19.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.5206 18.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3248 19.8245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.6461 16.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.7924 19.6084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4239 22.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5557 18.0459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9225 21.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.0553 20.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1086 20.4586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.6343 21.7958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 28 22 1 0 0 0 0 29 23 1 0 0 0 0 30 24 1 0 0 0 0 31 25 1 0 0 0 0 32 26 1 0 0 0 0 33 27 1 0 0 0 0 34 28 1 0 0 0 0 35 29 1 0 0 0 0 36 30 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 39 32 1 0 0 0 0 40 33 1 0 0 0 0 41 34 1 0 0 0 0 42 35 1 0 0 0 0 43 36 1 0 0 0 0 44 38 1 0 0 0 0 45 39 1 0 0 0 0 46 40 1 0 0 0 0 47 41 1 0 0 0 0 48 42 1 0 0 0 0 49 43 1 0 0 0 0 50 44 1 0 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0 120111 1 0 0 0 0 121109 1 0 0 0 0 121110 1 0 0 0 0 122102 1 0 0 0 0 123101 1 0 0 0 0 124107 1 0 0 0 0 125110 1 0 0 0 0 126111 1 0 0 0 0 129 74 1 0 0 0 0 129127 1 6 0 0 0 130 73 1 0 0 0 0 130128 1 0 0 0 0 131 95 2 0 0 0 0 101131 1 1 0 0 0 132 96 2 0 0 0 0 102132 1 1 0 0 0 133 75 1 0 0 0 0 134 76 1 0 0 0 0 135 77 1 0 0 0 0 136 78 1 0 0 0 0 137 79 1 0 0 0 0 82138 1 6 0 0 0 83139 1 6 0 0 0 140 86 1 0 0 0 0 87141 1 6 0 0 0 88142 1 1 0 0 0 143 89 1 0 0 0 0 90144 1 6 0 0 0 95145 1 4 0 0 0 96146 1 4 0 0 0 147 97 2 0 0 0 0 148 98 2 0 0 0 0 149 99 2 0 0 0 0 150100 2 0 0 0 0 151103 1 0 0 0 0 152104 1 0 0 0 0 105153 1 1 0 0 0 154106 1 0 0 0 0 155107 1 0 0 0 0 108156 1 6 0 0 0 109157 1 1 0 0 0 110158 1 6 0 0 0 111159 1 1 0 0 0 160127 2 0 0 0 0 161127 1 0 0 0 0 162128 1 0 0 0 0 163128 1 0 0 0 0 170 80 1 0 0 0 0 122170 1 6 0 0 0 171 81 1 0 0 0 0 129171 1 1 0 0 0 84172 1 1 0 0 0 172 97 1 0 0 0 0 85173 1 6 0 0 0 173 98 1 0 0 0 0 174 92 1 0 0 0 0 174124 1 0 0 0 0 175 93 1 0 0 0 0 175123 1 0 0 0 0 176 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0 0 116219 1 1 0 0 0 117220 1 6 0 0 0 118221 1 1 0 0 0 119222 1 1 0 0 0 120223 1 6 0 0 0 121224 1 1 0 0 0 122225 1 1 0 0 0 123226 1 6 0 0 0 227124 1 0 0 0 0 228125 1 0 0 0 0 229126 1 0 0 0 0 M END 3D SDF for #<Metabolite:0x0000556b66130020>
Mrv0541 05301214542D
229235 0 0 0 0 999 V2000
17.3038 7.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1274 28.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5905 17.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1676 16.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6004 6.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8540 9.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1046 7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8917 28.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2415 18.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3964 17.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0284 7.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0828 9.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
MMDBc0030169
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C130H238N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,128,133-144,151-159,162-163H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H2,164,165,166)(H2,167,168,169)/t82-,83-,84-,85-,86?,87+,88+,89?,90-,91-,92?,93-,94-,101-,102-,103?,104?,105-,106?,107?,108-,109-,110+,111+,112?,113?,114?,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125?,126?,129-,130?/m1/s1
> <INCHI_KEY>
HDKHSFRFZFJRSI-MVTQOQRPSA-N
> <FORMULA>
C130H238N2O56P2
> <MOLECULAR_WEIGHT>
2787.208
> <EXACT_MASS>
2785.531247482
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
306.84254307941103
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
30
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.00
> <JCHEM_LOGP>
15.231905815333327
> <ALOGPS_LOGS>
-4.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.196358437823378
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275
> <JCHEM_POLAR_SURFACE_AREA>
926.4800000000007
> <JCHEM_REFRACTIVITY>
674.8892000000011
> <JCHEM_ROTATABLE_BOND_COUNT>
109
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x0000556b66130020>HEADER PROTEIN 30-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-MAY-12 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 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O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 178 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 179 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 189 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 190 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 191 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 192 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 193 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 194 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 195 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 196 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 197 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 198 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 199 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 200 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 201 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 202 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 203 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 205 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 206 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 207 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 208 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 209 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 210 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 211 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 213 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 214 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 215 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 216 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 217 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 218 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 219 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 221 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 222 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 223 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 224 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 225 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 226 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 227 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 228 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 229 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 9 CONECT 4 10 CONECT 5 11 CONECT 6 12 CONECT 7 1 13 CONECT 8 2 14 CONECT 9 3 15 CONECT 10 4 16 CONECT 11 5 17 CONECT 12 6 18 CONECT 13 7 19 CONECT 14 8 20 CONECT 15 9 21 CONECT 16 10 22 CONECT 17 11 23 CONECT 18 12 24 CONECT 19 13 25 CONECT 20 14 26 CONECT 21 15 27 CONECT 22 16 28 CONECT 23 17 29 CONECT 24 18 30 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 37 CONECT 32 26 39 CONECT 33 27 40 CONECT 34 28 41 CONECT 35 29 42 CONECT 36 30 43 CONECT 37 31 38 CONECT 38 37 44 CONECT 39 32 45 CONECT 40 33 46 CONECT 41 34 47 CONECT 42 35 48 CONECT 43 36 49 CONECT 44 38 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 55 CONECT 50 44 56 CONECT 51 45 57 CONECT 52 46 58 CONECT 53 47 59 CONECT 54 48 60 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 53 65 CONECT 60 54 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 82 CONECT 64 58 83 CONECT 65 59 84 CONECT 66 60 85 CONECT 67 61 97 CONECT 68 62 98 CONECT 69 82 95 CONECT 70 83 99 CONECT 71 84 96 CONECT 72 85 100 CONECT 73 86 130 CONECT 74 91 129 CONECT 75 87 133 CONECT 76 88 134 CONECT 77 89 135 CONECT 78 90 136 CONECT 79 92 137 CONECT 80 93 170 CONECT 81 94 171 CONECT 82 63 69 138 191 CONECT 83 64 70 139 192 CONECT 84 65 71 172 193 CONECT 85 66 72 173 194 CONECT 86 73 103 140 195 CONECT 87 75 112 141 196 CONECT 88 76 113 142 197 CONECT 89 77 114 143 198 CONECT 90 78 115 144 199 CONECT 91 74 116 184 200 CONECT 92 79 104 174 201 CONECT 93 80 105 175 202 CONECT 94 81 117 176 203 CONECT 95 69 131 145 CONECT 96 71 132 146 CONECT 97 67 147 172 CONECT 98 68 148 173 CONECT 99 70 149 177 CONECT 100 72 150 178 CONECT 101 118 123 131 204 CONECT 102 119 122 132 205 CONECT 103 86 114 151 206 CONECT 104 92 106 152 207 CONECT 105 93 118 153 208 CONECT 106 104 107 154 209 CONECT 107 106 124 155 210 CONECT 108 113 120 156 211 CONECT 109 112 121 157 212 CONECT 110 121 125 158 213 CONECT 111 120 126 159 214 CONECT 112 87 109 179 215 CONECT 113 88 108 180 216 CONECT 114 89 103 185 217 CONECT 115 90 116 186 218 CONECT 116 91 115 181 219 CONECT 117 94 119 187 220 CONECT 118 101 105 177 221 CONECT 119 102 117 178 222 CONECT 120 108 111 182 223 CONECT 121 109 110 183 224 CONECT 122 102 170 176 225 CONECT 123 101 175 188 226 CONECT 124 107 174 182 227 CONECT 125 110 179 181 228 CONECT 126 111 180 183 229 CONECT 127 129 160 161 CONECT 128 130 162 163 CONECT 129 74 127 171 186 CONECT 130 73 128 184 185 CONECT 131 95 101 CONECT 132 96 102 CONECT 133 75 CONECT 134 76 CONECT 135 77 CONECT 136 78 CONECT 137 79 CONECT 138 82 CONECT 139 83 CONECT 140 86 CONECT 141 87 CONECT 142 88 CONECT 143 89 CONECT 144 90 CONECT 145 95 CONECT 146 96 CONECT 147 97 CONECT 148 98 CONECT 149 99 CONECT 150 100 CONECT 151 103 CONECT 152 104 CONECT 153 105 CONECT 154 106 CONECT 155 107 CONECT 156 108 CONECT 157 109 CONECT 158 110 CONECT 159 111 CONECT 160 127 CONECT 161 127 CONECT 162 128 CONECT 163 128 CONECT 164 189 CONECT 165 189 CONECT 166 189 CONECT 167 190 CONECT 168 190 CONECT 169 190 CONECT 170 80 122 CONECT 171 81 129 CONECT 172 84 97 CONECT 173 85 98 CONECT 174 92 124 CONECT 175 93 123 CONECT 176 94 122 CONECT 177 99 118 CONECT 178 100 119 CONECT 179 112 125 CONECT 180 113 126 CONECT 181 116 125 CONECT 182 120 124 CONECT 183 121 126 CONECT 184 91 130 CONECT 185 114 130 CONECT 186 115 129 CONECT 187 117 189 CONECT 188 123 190 CONECT 189 164 165 166 187 CONECT 190 167 168 169 188 CONECT 191 82 CONECT 192 83 CONECT 193 84 CONECT 194 85 CONECT 195 86 CONECT 196 87 CONECT 197 88 CONECT 198 89 CONECT 199 90 CONECT 200 91 CONECT 201 92 CONECT 202 93 CONECT 203 94 CONECT 204 101 CONECT 205 102 CONECT 206 103 CONECT 207 104 CONECT 208 105 CONECT 209 106 CONECT 210 107 CONECT 211 108 CONECT 212 109 CONECT 213 110 CONECT 214 111 CONECT 215 112 CONECT 216 113 CONECT 217 114 CONECT 218 115 CONECT 219 116 CONECT 220 117 CONECT 221 118 CONECT 222 119 CONECT 223 120 CONECT 224 121 CONECT 225 122 CONECT 226 123 CONECT 227 124 CONECT 228 125 CONECT 229 126 MASTER 0 0 0 0 0 0 0 0 229 0 470 0 END SMILES for #<Metabolite:0x0000556b66130020>[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x0000556b66130020>InChI=1S/C130H238N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,128,133-144,151-159,162-163H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H2,164,165,166)(H2,167,168,169)/t82-,83-,84-,85-,86?,87+,88+,89?,90-,91-,92?,93-,94-,101-,102-,103?,104?,105-,106?,107?,108-,109-,110+,111+,112?,113?,114?,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125?,126?,129-,130?/m1/s1 3D Structure for #<Metabolite:0x0000556b66130020> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C130H238N2O56P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2787.208 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2785.531247482 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C130H238N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,128,133-144,151-159,162-163H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H2,164,165,166)(H2,167,168,169)/t82-,83-,84-,85-,86?,87+,88+,89?,90-,91-,92?,93-,94-,101-,102-,103?,104?,105-,106?,107?,108-,109-,110+,111+,112?,113?,114?,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125?,126?,129-,130?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HDKHSFRFZFJRSI-MVTQOQRPSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25202907 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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