Showing metabocard for Lipid A (HMDB0013244)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2009-11-30 15:51:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:51:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0013244 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lipid A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Lipid A is a lipid component of an endotoxin held responsible for toxicity of Gram-negative bacteria. It is the innermost of the three regions of the lipopolysaccharide (LPS, also called endotoxin) molecule, and its hydrophobic nature allows it to anchor the LPS to the outer membrane. While its toxic effects can be damaging, the sensing of lipid A by the human immune system may also be critical for the onset of immune responses to Gram-negative infection, and for the subsequent successful fight against the infection. Many of the immune activating abilities of LPS can be attributed to the lipid A unit. It is a very potent stimulant of the immune system, activating cells (for example, monocytes or macrophages) at picogram per milliliter quantities. Lipid A has been found in Escherichia, Pseudomonas, Salmonella and meningococcus (PMID: 11948150 ; PMID: 12045108 ). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0013244 (Lipid A)Mrv0541 02241212422D 123124 0 0 1 0 999 V2000 14.6626 -21.6740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6626 -22.4990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3771 -22.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3771 -21.2615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0917 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0917 -22.4990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2382 -22.9058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2449 -23.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9628 -24.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6738 -23.7191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6671 -22.8942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9494 -22.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5339 -24.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5205 -22.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8060 -22.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9482 -21.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -20.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0917 -20.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3784 -22.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3650 -20.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6537 -21.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3717 -21.6510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.0827 -21.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3917 -24.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0961 -22.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2493 -24.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8205 -24.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1028 -23.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6784 -24.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9604 -23.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1072 -24.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3893 -23.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2472 -23.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5360 -24.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8183 -23.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -24.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6761 -23.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3938 -24.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5317 -23.6959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5250 -22.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6939 -26.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8272 -24.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3985 -24.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6872 -25.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2561 -24.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5451 -25.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 -24.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9739 -25.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8317 -25.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1139 -24.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4027 -25.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5428 -24.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2606 -25.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9716 -24.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1162 -25.3576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1229 -26.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9695 -24.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5291 -26.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3757 -24.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -24.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5224 -25.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9469 -25.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6646 -25.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -25.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 -25.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -25.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -25.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -25.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -25.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0935 -25.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3771 -23.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6625 -24.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6625 -24.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9481 -23.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5192 -23.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0903 -23.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8047 -24.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6614 -23.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3757 -24.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -24.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -23.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -24.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 -23.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 -24.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -23.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2336 -24.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2335 -24.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9482 -22.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -22.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5192 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0903 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6614 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3758 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -22.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9469 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 -22.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -22.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -22.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8048 -22.4989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8048 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -20.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9470 -21.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3758 -21.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0870 -21.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 -21.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -21.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -21.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -21.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -21.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -21.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -21.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -21.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -21.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -21.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6580 -21.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9416 -19.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6628 -20.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9483 -20.4365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2338 -20.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 6 0 0 0 2 1 1 0 0 0 0 2 88 1 1 0 0 0 3 2 1 0 0 0 0 3 71 1 6 0 0 0 1 4 1 0 0 0 0 4 17 1 1 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 3 6 1 0 0 0 0 6 15 1 1 0 0 0 7 14 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 6 0 0 0 9 10 1 0 0 0 0 9 57 1 1 0 0 0 11 10 1 0 0 0 0 10 24 1 6 0 0 0 12 11 1 0 0 0 0 11 19 1 6 0 0 0 14 15 1 0 0 0 0 16122 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 22 20 2 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 28 25 2 0 0 0 0 30 26 1 0 0 0 0 26 39 1 0 0 0 0 39 27 1 0 0 0 0 27 28 1 0 0 0 0 32 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 35 31 1 0 0 0 0 36 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 37 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 6 0 0 0 44 41 2 0 0 0 0 46 42 1 0 0 0 0 42 55 1 0 0 0 0 55 43 1 0 0 0 0 43 44 1 0 0 0 0 57 44 1 0 0 0 0 48 45 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 51 47 1 0 0 0 0 52 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 1 0 0 0 61 58 2 0 0 0 0 63 59 1 0 0 0 0 59 70 1 0 0 0 0 70 60 1 0 0 0 0 60 61 1 0 0 0 0 87 61 1 0 0 0 0 65 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 68 64 1 0 0 0 0 69 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 74 72 1 0 0 0 0 86 74 1 0 0 0 0 77 75 1 0 0 0 0 75 86 1 0 0 0 0 79 76 1 0 0 0 0 76 77 1 0 0 0 0 78 79 1 0 0 0 0 82 78 1 0 0 0 0 83 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 84 83 1 0 0 0 0 84 85 1 0 0 0 0 86 87 1 6 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 91 89 1 0 0 0 0 103 91 1 0 0 0 0 94 92 1 0 0 0 0 92103 1 0 0 0 0 96 93 1 0 0 0 0 93 94 1 0 0 0 0 95 96 1 0 0 0 0 99 95 1 0 0 0 0 100 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 101100 1 0 0 0 0 101102 1 0 0 0 0 103104 1 1 0 0 0 104108 1 0 0 0 0 108105 2 0 0 0 0 110106 1 0 0 0 0 106119 1 0 0 0 0 119107 1 0 0 0 0 107108 1 0 0 0 0 112109 1 0 0 0 0 109110 1 0 0 0 0 111112 1 0 0 0 0 115111 1 0 0 0 0 116113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 117116 1 0 0 0 0 117118 1 0 0 0 0 122120 2 0 0 0 0 122121 1 0 0 0 0 122123 1 0 0 0 0 M END 3D MOL for HMDB0013244 (Lipid A)HMDB0013244 RDKit 3D Lipid A 301302 0 0 0 0 0 0 0 0999 V2000 3.3797 -0.0751 7.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 0.2019 6.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.7611 7.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 0.9875 6.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 1.5222 7.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6946 6.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 2.1948 7.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 2.3737 6.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 1.1050 5.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6556 0.0480 6.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -1.2444 6.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -1.9310 5.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -2.2664 5.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 -2.9601 5.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 -3.3346 3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -3.2143 5.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -3.8878 4.2788 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6005 -5.2238 4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -6.2103 4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -5.8700 4.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -5.7995 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -5.4499 5.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 -5.4153 6.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -4.5669 8.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -4.9047 8.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.9566 10.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -4.3829 10.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -4.3268 9.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -3.0636 3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 -1.7743 3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -1.3658 3.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -1.0022 2.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 0.1901 1.7767 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7818 1.4331 2.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2764 1.5232 3.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 1.6578 3.1926 P 0 0 0 0 0 5 0 0 0 0 0 0 3.3406 2.1161 1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 0.1309 3.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.7794 4.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 2.5813 1.7015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5173 3.9204 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 4.0519 3.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 2.5258 0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 1.5038 -0.3554 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1187 1.7176 -0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 1.4259 -2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 1.9149 -2.7002 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6422 1.5523 -1.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 2.2134 -2.3079 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8835 3.5275 -1.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 3.7366 -0.9054 P 0 0 0 0 0 5 0 0 0 0 0 0 6.9158 5.0803 -1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 3.6381 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 2.5493 -1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 2.1522 -3.8491 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4737 3.3506 -4.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 4.5176 -4.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4877 4.4886 -4.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 5.6885 -5.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3977 6.9574 -5.2523 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7845 7.3770 -4.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 8.0975 -5.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 8.3020 -5.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 8.6556 -3.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 8.7863 -3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 9.1499 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 9.2643 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 10.3204 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 10.5091 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 9.2465 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 9.3765 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 9.7524 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 0.9085 -4.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5382 -0.0238 -3.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -1.2998 -3.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 -1.8632 -4.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 -2.0221 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -1.9741 -1.1263 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3671 -2.6419 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -2.8390 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2222 -4.3177 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -5.0715 -2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -6.5437 -2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -6.9892 -2.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -8.4932 -2.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -9.1457 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -8.6930 -2.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1004 -9.4517 -3.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4481 -9.1062 -3.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 -9.9362 -3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 1.1588 -4.0144 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1739 1.8040 -5.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 0.1276 0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7345 -0.2465 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3314 -0.9920 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 -1.4588 -1.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 -1.1808 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 -1.6023 -1.9526 C 0 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11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 39 1 0 34 40 1 0 40 41 1 0 41 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 49 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 55 73 1 0 73 74 1 0 74 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 78 79 1 0 78 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 73 91 1 0 91 92 1 0 44 93 1 0 93 94 1 0 94 95 1 0 95 96 2 0 95 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 108109 1 0 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1 0 67209 1 0 68210 1 0 68211 1 0 69212 1 0 69213 1 0 70214 1 0 70215 1 0 71216 1 0 71217 1 0 72218 1 0 72219 1 0 72220 1 0 73221 1 6 77222 1 0 77223 1 0 78224 1 1 79225 1 0 80226 1 0 80227 1 0 81228 1 0 81229 1 0 82230 1 0 82231 1 0 83232 1 0 83233 1 0 84234 1 0 84235 1 0 85236 1 0 85237 1 0 86238 1 0 86239 1 0 87240 1 0 87241 1 0 88242 1 0 88243 1 0 89244 1 0 89245 1 0 90246 1 0 90247 1 0 90248 1 0 91249 1 1 92250 1 0 93251 1 6 94252 1 0 97253 1 0 97254 1 0 98255 1 6 99256 1 0 99257 1 0 100258 1 0 100259 1 0 101260 1 0 101261 1 0 102262 1 0 102263 1 0 103264 1 0 103265 1 0 104266 1 0 104267 1 0 105268 1 0 105269 1 0 106270 1 0 106271 1 0 107272 1 0 107273 1 0 108274 1 0 108275 1 0 109276 1 0 109277 1 0 109278 1 0 113279 1 0 113280 1 0 114281 1 0 114282 1 0 115283 1 0 115284 1 0 116285 1 0 116286 1 0 117287 1 0 117288 1 0 118289 1 0 118290 1 0 119291 1 0 119292 1 0 120293 1 0 120294 1 0 121295 1 0 121296 1 0 122297 1 0 122298 1 0 123299 1 0 123300 1 0 123301 1 0 M END 3D SDF for HMDB0013244 (Lipid A)Mrv0541 02241212422D 123124 0 0 1 0 999 V2000 14.6626 -21.6740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6626 -22.4990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3771 -22.9116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3771 -21.2615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0917 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0917 -22.4990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2382 -22.9058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.2449 -23.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9628 -24.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6738 -23.7191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6671 -22.8942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9494 -22.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5339 -24.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5205 -22.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8060 -22.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9482 -21.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3772 -20.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0917 -20.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3784 -22.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3650 -20.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6537 -21.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3717 -21.6510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 21.0827 -21.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3917 -24.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0961 -22.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2493 -24.1027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8205 -24.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1028 -23.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6784 -24.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9604 -23.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1072 -24.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3893 -23.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2472 -23.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5360 -24.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8183 -23.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9649 -24.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6761 -23.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3938 -24.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5317 -23.6959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.5250 -22.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6939 -26.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8272 -24.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3985 -24.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6872 -25.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2561 -24.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5451 -25.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 -24.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9739 -25.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8317 -25.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1139 -24.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4027 -25.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5428 -24.8931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2606 -25.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9716 -24.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1162 -25.3576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.1229 -26.1825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9695 -24.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5291 -26.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3757 -24.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -24.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5224 -25.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9469 -25.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6646 -25.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -25.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 -25.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3779 -25.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -25.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -25.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -25.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0935 -25.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3771 -23.7366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6625 -24.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6625 -24.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9481 -23.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5192 -23.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0903 -23.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8047 -24.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6614 -23.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3757 -24.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -24.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -23.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 -24.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 -23.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 -24.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -23.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2336 -24.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2335 -24.9738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9482 -22.9114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -22.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5192 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0903 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6614 -22.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3758 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -22.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9469 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 -22.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3746 -22.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -22.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -22.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8048 -22.4989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8048 -21.6740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0803 -20.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9470 -21.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3758 -21.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0870 -21.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5181 -21.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2292 -21.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -21.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -21.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9425 -21.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -21.7318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -21.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -21.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -21.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -21.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6580 -21.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9416 -19.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6628 -20.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9483 -20.4365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.2338 -20.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 6 0 0 0 2 1 1 0 0 0 0 2 88 1 1 0 0 0 3 2 1 0 0 0 0 3 71 1 6 0 0 0 1 4 1 0 0 0 0 4 17 1 1 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 3 6 1 0 0 0 0 6 15 1 1 0 0 0 7 14 1 1 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 6 0 0 0 9 10 1 0 0 0 0 9 57 1 1 0 0 0 11 10 1 0 0 0 0 10 24 1 6 0 0 0 12 11 1 0 0 0 0 11 19 1 6 0 0 0 14 15 1 0 0 0 0 16122 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 22 20 2 0 0 0 0 22 21 1 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 28 25 2 0 0 0 0 30 26 1 0 0 0 0 26 39 1 0 0 0 0 39 27 1 0 0 0 0 27 28 1 0 0 0 0 32 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 35 31 1 0 0 0 0 36 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 37 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 6 0 0 0 44 41 2 0 0 0 0 46 42 1 0 0 0 0 42 55 1 0 0 0 0 55 43 1 0 0 0 0 43 44 1 0 0 0 0 57 44 1 0 0 0 0 48 45 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 51 47 1 0 0 0 0 52 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 1 0 0 0 61 58 2 0 0 0 0 63 59 1 0 0 0 0 59 70 1 0 0 0 0 70 60 1 0 0 0 0 60 61 1 0 0 0 0 87 61 1 0 0 0 0 65 62 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 68 64 1 0 0 0 0 69 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 74 72 1 0 0 0 0 86 74 1 0 0 0 0 77 75 1 0 0 0 0 75 86 1 0 0 0 0 79 76 1 0 0 0 0 76 77 1 0 0 0 0 78 79 1 0 0 0 0 82 78 1 0 0 0 0 83 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 84 83 1 0 0 0 0 84 85 1 0 0 0 0 86 87 1 6 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 91 89 1 0 0 0 0 103 91 1 0 0 0 0 94 92 1 0 0 0 0 92103 1 0 0 0 0 96 93 1 0 0 0 0 93 94 1 0 0 0 0 95 96 1 0 0 0 0 99 95 1 0 0 0 0 100 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 101100 1 0 0 0 0 101102 1 0 0 0 0 103104 1 1 0 0 0 104108 1 0 0 0 0 108105 2 0 0 0 0 110106 1 0 0 0 0 106119 1 0 0 0 0 119107 1 0 0 0 0 107108 1 0 0 0 0 112109 1 0 0 0 0 109110 1 0 0 0 0 111112 1 0 0 0 0 115111 1 0 0 0 0 116113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 117116 1 0 0 0 0 117118 1 0 0 0 0 122120 2 0 0 0 0 122121 1 0 0 0 0 122123 1 0 0 0 0 M END > <DATABASE_ID> HMDB0013244 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O > <INCHI_IDENTIFIER> InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1 > <INCHI_KEY> GZQKNULLWNGMCW-PWQABINMSA-N > <FORMULA> C94H178N2O25P2 > <MOLECULAR_WEIGHT> 1798.365 > <EXACT_MASS> 1797.21939228 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_AVERAGE_POLARIZABILITY> 213.02106443447633 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-2-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]oxy}phosphonic acid > <ALOGPS_LOGP> 6.80 > <JCHEM_LOGP> 23.970289701666672 > <ALOGPS_LOGS> -6.17 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -4 > <JCHEM_PKA> 1.3114555767729859 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.6083911229044969 > <JCHEM_PKA_STRONGEST_BASIC> -2.9820492382196555 > <JCHEM_POLAR_SURFACE_AREA> 405.53000000000003 > <JCHEM_REFRACTIVITY> 477.1784999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 88 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.21e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> lipid A > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0013244 (Lipid A)HMDB0013244 RDKit 3D Lipid A 301302 0 0 0 0 0 0 0 0999 V2000 3.3797 -0.0751 7.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 0.2019 6.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 0.7611 7.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 0.9875 6.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 1.5222 7.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6946 6.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 2.1948 7.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 2.3737 6.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 1.1050 5.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6556 0.0480 6.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -1.2444 6.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -1.9310 5.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -2.2664 5.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 -2.9601 5.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 -3.3346 3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -3.2143 5.2431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -3.8878 4.2788 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6005 -5.2238 4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -6.2103 4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -5.8700 4.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -5.7995 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -5.4499 5.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 -5.4153 6.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -4.5669 8.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -4.9047 8.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -3.9566 10.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -4.3829 10.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -4.3268 9.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -3.0636 3.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 -1.7743 3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -1.3658 3.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 -1.0022 2.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 0.1901 1.7767 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7818 1.4331 2.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2764 1.5232 3.3355 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 1.6578 3.1926 P 0 0 0 0 0 5 0 0 0 0 0 0 3.3406 2.1161 1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 0.1309 3.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 2.7794 4.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 2.5813 1.7015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5173 3.9204 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 4.0519 3.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 2.5258 0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 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89244 1 0 89245 1 0 90246 1 0 90247 1 0 90248 1 0 91249 1 1 92250 1 0 93251 1 6 94252 1 0 97253 1 0 97254 1 0 98255 1 6 99256 1 0 99257 1 0 100258 1 0 100259 1 0 101260 1 0 101261 1 0 102262 1 0 102263 1 0 103264 1 0 103265 1 0 104266 1 0 104267 1 0 105268 1 0 105269 1 0 106270 1 0 106271 1 0 107272 1 0 107273 1 0 108274 1 0 108275 1 0 109276 1 0 109277 1 0 109278 1 0 113279 1 0 113280 1 0 114281 1 0 114282 1 0 115283 1 0 115284 1 0 116285 1 0 116286 1 0 117287 1 0 117288 1 0 118289 1 0 118290 1 0 119291 1 0 119292 1 0 120293 1 0 120294 1 0 121295 1 0 121296 1 0 122297 1 0 122298 1 0 123299 1 0 123300 1 0 123301 1 0 M END PDB for HMDB0013244 (Lipid A)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 27.370 -40.458 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 27.370 -41.998 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 28.704 -42.768 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 28.704 -39.688 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 30.038 -40.458 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 30.038 -41.998 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 34.045 -42.757 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 34.057 -44.298 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 35.397 -45.057 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 36.724 -44.276 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 36.712 -42.736 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 35.372 -41.977 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 32.730 -45.078 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 32.705 -41.999 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 31.371 -42.769 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 26.037 -39.688 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 28.704 -38.148 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 30.038 -37.378 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 38.040 -41.955 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 38.015 -38.875 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 36.687 -39.656 0.000 0.00 0.00 O+0 HETATM 22 P UNK 0 38.027 -40.415 0.000 0.00 0.00 P+0 HETATM 23 O UNK 0 39.354 -39.634 0.000 0.00 0.00 O+0 HETATM 24 N UNK 0 38.065 -45.035 0.000 0.00 0.00 N+0 HETATM 25 O UNK 0 39.379 -42.714 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 43.399 -44.992 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 40.732 -45.013 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 39.392 -44.254 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 46.066 -44.970 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 44.726 -44.211 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 48.733 -44.948 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 47.393 -44.189 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 52.728 -44.146 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 51.401 -44.927 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 50.061 -44.167 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 54.068 -44.905 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 55.395 -44.124 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 56.735 -44.883 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 42.059 -44.232 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 42.047 -42.693 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 36.762 -48.896 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 40.744 -46.554 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 38.077 -46.575 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 36.749 -47.356 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 43.411 -46.532 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 42.084 -47.313 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 46.079 -46.510 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 44.751 -47.291 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 50.086 -47.248 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 48.746 -46.489 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 47.418 -47.269 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 51.413 -46.467 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 52.753 -47.226 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 54.080 -46.445 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 39.417 -47.334 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 39.429 -48.874 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 35.410 -46.597 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 23.388 -48.939 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 19.368 -46.661 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 22.035 -46.639 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 23.375 -47.399 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 16.701 -46.683 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 18.041 -47.442 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 14.033 -46.705 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 15.373 -47.464 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 10.039 -47.507 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 11.366 -46.726 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 12.706 -47.485 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 8.699 -46.748 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 20.708 -47.420 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 28.704 -44.308 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 27.370 -45.078 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 27.370 -46.618 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 26.036 -44.308 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 23.369 -44.307 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 20.702 -44.307 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 22.035 -45.077 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 18.035 -44.307 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 19.368 -45.077 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 14.033 -45.076 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 15.367 -44.307 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 16.701 -45.077 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 12.700 -44.306 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 11.366 -45.076 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 10.033 -44.306 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 24.703 -45.078 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 24.703 -46.618 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 26.037 -42.768 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 24.703 -41.998 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 24.703 -40.458 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 23.369 -42.768 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 20.702 -42.768 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 18.035 -42.768 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 19.368 -41.998 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 15.367 -42.768 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 16.701 -41.998 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 11.366 -41.998 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 12.700 -42.768 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 14.033 -41.998 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 10.033 -42.769 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 8.699 -41.998 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 7.365 -42.769 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 22.036 -41.998 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 22.036 -40.458 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 20.683 -38.159 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 16.701 -40.501 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 19.368 -40.480 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 20.696 -39.699 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 14.034 -40.523 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 15.361 -39.742 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 11.367 -40.545 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 12.694 -39.764 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 7.359 -39.807 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 8.699 -40.566 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 10.026 -39.785 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 6.032 -40.588 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 4.692 -39.829 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 3.365 -40.609 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 18.028 -39.720 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 26.024 -36.608 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 27.371 -37.378 0.000 0.00 0.00 O+0 HETATM 122 P UNK 0 26.037 -38.148 0.000 0.00 0.00 P+0 HETATM 123 O UNK 0 24.703 -37.378 0.000 0.00 0.00 O+0 CONECT 1 16 2 4 CONECT 2 1 88 3 CONECT 3 2 71 6 CONECT 4 1 17 5 CONECT 5 4 6 CONECT 6 5 3 15 CONECT 7 14 8 12 CONECT 8 7 9 13 CONECT 9 8 10 57 CONECT 10 9 11 24 CONECT 11 10 12 19 CONECT 12 7 11 CONECT 13 8 CONECT 14 7 15 CONECT 15 6 14 CONECT 16 1 122 CONECT 17 4 18 CONECT 18 17 CONECT 19 11 22 CONECT 20 22 CONECT 21 22 CONECT 22 19 20 21 23 CONECT 23 22 CONECT 24 10 28 CONECT 25 28 CONECT 26 30 39 CONECT 27 39 28 CONECT 28 24 25 27 CONECT 29 32 30 CONECT 30 26 29 CONECT 31 32 35 CONECT 32 29 31 CONECT 33 36 34 CONECT 34 33 35 CONECT 35 31 34 CONECT 36 33 37 CONECT 37 36 38 CONECT 38 37 CONECT 39 26 27 40 CONECT 40 39 CONECT 41 44 CONECT 42 46 55 CONECT 43 55 44 CONECT 44 41 43 57 CONECT 45 48 46 CONECT 46 42 45 CONECT 47 48 51 CONECT 48 45 47 CONECT 49 52 50 CONECT 50 49 51 CONECT 51 47 50 CONECT 52 49 53 CONECT 53 52 54 CONECT 54 53 CONECT 55 42 43 56 CONECT 56 55 CONECT 57 9 44 CONECT 58 61 CONECT 59 63 70 CONECT 60 70 61 CONECT 61 58 60 87 CONECT 62 65 63 CONECT 63 59 62 CONECT 64 65 68 CONECT 65 62 64 CONECT 66 69 67 CONECT 67 66 68 CONECT 68 64 67 CONECT 69 66 CONECT 70 59 60 CONECT 71 3 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 86 CONECT 75 77 86 CONECT 76 79 77 CONECT 77 75 76 CONECT 78 79 82 CONECT 79 76 78 CONECT 80 83 81 CONECT 81 80 82 CONECT 82 78 81 CONECT 83 80 84 CONECT 84 83 85 CONECT 85 84 CONECT 86 74 75 87 CONECT 87 61 86 CONECT 88 2 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 103 CONECT 92 94 103 CONECT 93 96 94 CONECT 94 92 93 CONECT 95 96 99 CONECT 96 93 95 CONECT 97 100 98 CONECT 98 97 99 CONECT 99 95 98 CONECT 100 97 101 CONECT 101 100 102 CONECT 102 101 CONECT 103 91 92 104 CONECT 104 103 108 CONECT 105 108 CONECT 106 110 119 CONECT 107 119 108 CONECT 108 104 105 107 CONECT 109 112 110 CONECT 110 106 109 CONECT 111 112 115 CONECT 112 109 111 CONECT 113 116 114 CONECT 114 113 115 CONECT 115 111 114 CONECT 116 113 117 CONECT 117 116 118 CONECT 118 117 CONECT 119 106 107 CONECT 120 122 CONECT 121 122 CONECT 122 16 120 121 123 CONECT 123 122 MASTER 0 0 0 0 0 0 0 0 123 0 248 0 END 3D PDB for HMDB0013244 (Lipid A)COMPND HMDB0013244 HETATM 1 C1 UNL 1 3.380 -0.075 7.791 1.00 0.00 C HETATM 2 C2 UNL 1 2.146 0.202 6.995 1.00 0.00 C HETATM 3 C3 UNL 1 1.024 0.761 7.833 1.00 0.00 C HETATM 4 C4 UNL 1 -0.156 0.988 6.887 1.00 0.00 C HETATM 5 C5 UNL 1 -1.348 1.522 7.612 1.00 0.00 C HETATM 6 C6 UNL 1 -2.475 1.695 6.596 1.00 0.00 C HETATM 7 C7 UNL 1 -3.667 2.195 7.373 1.00 0.00 C HETATM 8 C8 UNL 1 -4.890 2.374 6.509 1.00 0.00 C HETATM 9 C9 UNL 1 -5.337 1.105 5.830 1.00 0.00 C HETATM 10 C10 UNL 1 -5.656 0.048 6.829 1.00 0.00 C HETATM 11 C11 UNL 1 -6.152 -1.244 6.256 1.00 0.00 C HETATM 12 C12 UNL 1 -5.234 -1.931 5.311 1.00 0.00 C HETATM 13 C13 UNL 1 -3.929 -2.266 5.953 1.00 0.00 C HETATM 14 C14 UNL 1 -3.003 -2.960 5.018 1.00 0.00 C HETATM 15 O1 UNL 1 -3.532 -3.335 3.912 1.00 0.00 O HETATM 16 O2 UNL 1 -1.680 -3.214 5.243 1.00 0.00 O HETATM 17 C15 UNL 1 -0.838 -3.888 4.279 1.00 0.00 C HETATM 18 C16 UNL 1 -0.600 -5.224 4.865 1.00 0.00 C HETATM 19 C17 UNL 1 0.276 -6.210 4.225 1.00 0.00 C HETATM 20 C18 UNL 1 1.716 -5.870 4.277 1.00 0.00 C HETATM 21 C19 UNL 1 2.177 -5.800 5.772 1.00 0.00 C HETATM 22 C20 UNL 1 3.618 -5.450 5.717 1.00 0.00 C HETATM 23 C21 UNL 1 4.438 -5.415 6.932 1.00 0.00 C HETATM 24 C22 UNL 1 4.114 -4.567 8.093 1.00 0.00 C HETATM 25 C23 UNL 1 2.894 -4.905 8.860 1.00 0.00 C HETATM 26 C24 UNL 1 2.679 -3.957 10.040 1.00 0.00 C HETATM 27 C25 UNL 1 1.405 -4.383 10.759 1.00 0.00 C HETATM 28 C26 UNL 1 0.210 -4.327 9.841 1.00 0.00 C HETATM 29 C27 UNL 1 0.272 -3.064 3.800 1.00 0.00 C HETATM 30 C28 UNL 1 -0.224 -1.774 3.193 1.00 0.00 C HETATM 31 O3 UNL 1 -1.362 -1.366 3.479 1.00 0.00 O HETATM 32 O4 UNL 1 0.534 -1.002 2.309 1.00 0.00 O HETATM 33 C29 UNL 1 -0.012 0.190 1.777 1.00 0.00 C HETATM 34 C30 UNL 1 0.782 1.433 2.024 1.00 0.00 C HETATM 35 O5 UNL 1 1.276 1.523 3.336 1.00 0.00 O HETATM 36 P1 UNL 1 2.970 1.658 3.193 1.00 0.00 P HETATM 37 O6 UNL 1 3.341 2.116 1.776 1.00 0.00 O HETATM 38 O7 UNL 1 3.691 0.131 3.375 1.00 0.00 O HETATM 39 O8 UNL 1 3.608 2.779 4.259 1.00 0.00 O HETATM 40 C31 UNL 1 -0.132 2.581 1.702 1.00 0.00 C HETATM 41 C32 UNL 1 0.517 3.920 1.982 1.00 0.00 C HETATM 42 O9 UNL 1 0.973 4.052 3.267 1.00 0.00 O HETATM 43 O10 UNL 1 -0.556 2.526 0.404 1.00 0.00 O HETATM 44 C33 UNL 1 -0.157 1.504 -0.355 1.00 0.00 C HETATM 45 O11 UNL 1 1.119 1.718 -0.791 1.00 0.00 O HETATM 46 C34 UNL 1 1.267 1.426 -2.109 1.00 0.00 C HETATM 47 C35 UNL 1 2.557 1.915 -2.700 1.00 0.00 C HETATM 48 O12 UNL 1 3.642 1.552 -1.879 1.00 0.00 O HETATM 49 C36 UNL 1 4.798 2.213 -2.308 1.00 0.00 C HETATM 50 O13 UNL 1 4.883 3.527 -1.877 1.00 0.00 O HETATM 51 P2 UNL 1 6.251 3.737 -0.905 1.00 0.00 P HETATM 52 O14 UNL 1 6.916 5.080 -1.144 1.00 0.00 O HETATM 53 O15 UNL 1 5.875 3.638 0.727 1.00 0.00 O HETATM 54 O16 UNL 1 7.425 2.549 -1.251 1.00 0.00 O HETATM 55 C37 UNL 1 4.942 2.152 -3.849 1.00 0.00 C HETATM 56 N1 UNL 1 4.474 3.351 -4.440 1.00 0.00 N HETATM 57 C38 UNL 1 5.284 4.518 -4.662 1.00 0.00 C HETATM 58 O17 UNL 1 6.488 4.489 -4.339 1.00 0.00 O HETATM 59 C39 UNL 1 4.610 5.688 -5.260 1.00 0.00 C HETATM 60 C40 UNL 1 5.398 6.957 -5.252 1.00 0.00 C HETATM 61 O18 UNL 1 5.785 7.377 -4.004 1.00 0.00 O HETATM 62 C41 UNL 1 4.547 8.098 -5.829 1.00 0.00 C HETATM 63 C42 UNL 1 3.281 8.302 -5.079 1.00 0.00 C HETATM 64 C43 UNL 1 3.380 8.656 -3.642 1.00 0.00 C HETATM 65 C44 UNL 1 1.974 8.786 -3.006 1.00 0.00 C HETATM 66 C45 UNL 1 2.226 9.150 -1.562 1.00 0.00 C HETATM 67 C46 UNL 1 0.986 9.264 -0.728 1.00 0.00 C HETATM 68 C47 UNL 1 0.082 10.320 -1.294 1.00 0.00 C HETATM 69 C48 UNL 1 -1.196 10.509 -0.512 1.00 0.00 C HETATM 70 C49 UNL 1 -1.981 9.246 -0.491 1.00 0.00 C HETATM 71 C50 UNL 1 -3.287 9.377 0.272 1.00 0.00 C HETATM 72 C51 UNL 1 -3.101 9.752 1.708 1.00 0.00 C HETATM 73 C52 UNL 1 4.226 0.909 -4.240 1.00 0.00 C HETATM 74 O19 UNL 1 4.538 -0.024 -3.208 1.00 0.00 O HETATM 75 C53 UNL 1 4.953 -1.300 -3.292 1.00 0.00 C HETATM 76 O20 UNL 1 5.115 -1.863 -4.377 1.00 0.00 O HETATM 77 C54 UNL 1 5.216 -2.022 -1.993 1.00 0.00 C HETATM 78 C55 UNL 1 3.981 -1.974 -1.126 1.00 0.00 C HETATM 79 O21 UNL 1 4.367 -2.642 0.079 1.00 0.00 O HETATM 80 C56 UNL 1 2.850 -2.839 -1.656 1.00 0.00 C HETATM 81 C57 UNL 1 3.222 -4.318 -1.683 1.00 0.00 C HETATM 82 C58 UNL 1 2.037 -5.072 -2.246 1.00 0.00 C HETATM 83 C59 UNL 1 2.220 -6.544 -2.226 1.00 0.00 C HETATM 84 C60 UNL 1 3.457 -6.989 -2.987 1.00 0.00 C HETATM 85 C61 UNL 1 3.497 -8.493 -2.895 1.00 0.00 C HETATM 86 C62 UNL 1 4.673 -9.146 -3.551 1.00 0.00 C HETATM 87 C63 UNL 1 5.964 -8.693 -2.908 1.00 0.00 C HETATM 88 C64 UNL 1 7.100 -9.452 -3.606 1.00 0.00 C HETATM 89 C65 UNL 1 8.448 -9.106 -3.038 1.00 0.00 C HETATM 90 C66 UNL 1 9.471 -9.936 -3.814 1.00 0.00 C HETATM 91 C67 UNL 1 2.725 1.159 -4.014 1.00 0.00 C HETATM 92 O22 UNL 1 2.174 1.804 -5.049 1.00 0.00 O HETATM 93 C68 UNL 1 -0.327 0.128 0.322 1.00 0.00 C HETATM 94 N2 UNL 1 -1.735 -0.246 0.158 1.00 0.00 N HETATM 95 C69 UNL 1 -2.331 -0.992 -0.864 1.00 0.00 C HETATM 96 O23 UNL 1 -1.677 -1.459 -1.796 1.00 0.00 O HETATM 97 C70 UNL 1 -3.778 -1.181 -0.781 1.00 0.00 C HETATM 98 C71 UNL 1 -4.556 -1.602 -1.953 1.00 0.00 C HETATM 99 C72 UNL 1 -4.325 -2.911 -2.602 1.00 0.00 C HETATM 100 C73 UNL 1 -5.390 -2.995 -3.705 1.00 0.00 C HETATM 101 C74 UNL 1 -5.512 -4.216 -4.452 1.00 0.00 C HETATM 102 C75 UNL 1 -4.547 -4.827 -5.355 1.00 0.00 C HETATM 103 C76 UNL 1 -4.149 -4.136 -6.594 1.00 0.00 C HETATM 104 C77 UNL 1 -3.362 -2.899 -6.561 1.00 0.00 C HETATM 105 C78 UNL 1 -1.959 -3.122 -5.996 1.00 0.00 C HETATM 106 C79 UNL 1 -1.218 -1.813 -6.052 1.00 0.00 C HETATM 107 C80 UNL 1 0.223 -1.918 -5.590 1.00 0.00 C HETATM 108 C81 UNL 1 1.011 -2.864 -6.460 1.00 0.00 C HETATM 109 C82 UNL 1 2.437 -2.904 -5.969 1.00 0.00 C HETATM 110 O24 UNL 1 -5.939 -1.261 -1.817 1.00 0.00 O HETATM 111 C83 UNL 1 -6.480 -0.144 -2.410 1.00 0.00 C HETATM 112 O25 UNL 1 -5.710 0.589 -3.084 1.00 0.00 O HETATM 113 C84 UNL 1 -7.922 0.166 -2.238 1.00 0.00 C HETATM 114 C85 UNL 1 -8.085 1.617 -2.697 1.00 0.00 C HETATM 115 C86 UNL 1 -9.502 2.054 -2.624 1.00 0.00 C HETATM 116 C87 UNL 1 -9.612 3.532 -3.031 1.00 0.00 C HETATM 117 C88 UNL 1 -9.080 3.790 -4.406 1.00 0.00 C HETATM 118 C89 UNL 1 -9.233 5.230 -4.804 1.00 0.00 C HETATM 119 C90 UNL 1 -8.509 6.114 -3.835 1.00 0.00 C HETATM 120 C91 UNL 1 -8.680 7.557 -4.301 1.00 0.00 C HETATM 121 C92 UNL 1 -7.998 8.530 -3.372 1.00 0.00 C HETATM 122 C93 UNL 1 -6.516 8.313 -3.260 1.00 0.00 C HETATM 123 C94 UNL 1 -5.846 8.484 -4.613 1.00 0.00 C HETATM 124 H1 UNL 1 4.136 0.736 7.737 1.00 0.00 H HETATM 125 H2 UNL 1 3.130 -0.331 8.839 1.00 0.00 H HETATM 126 H3 UNL 1 3.869 -0.991 7.351 1.00 0.00 H HETATM 127 H4 UNL 1 1.765 -0.782 6.603 1.00 0.00 H HETATM 128 H5 UNL 1 2.327 0.878 6.160 1.00 0.00 H HETATM 129 H6 UNL 1 1.261 1.739 8.286 1.00 0.00 H HETATM 130 H7 UNL 1 0.723 0.028 8.614 1.00 0.00 H HETATM 131 H8 UNL 1 0.196 1.671 6.118 1.00 0.00 H HETATM 132 H9 UNL 1 -0.375 0.015 6.380 1.00 0.00 H HETATM 133 H10 UNL 1 -1.633 0.847 8.420 1.00 0.00 H HETATM 134 H11 UNL 1 -1.082 2.541 8.003 1.00 0.00 H HETATM 135 H12 UNL 1 -2.730 0.792 6.054 1.00 0.00 H HETATM 136 H13 UNL 1 -2.200 2.482 5.854 1.00 0.00 H HETATM 137 H14 UNL 1 -3.345 3.185 7.802 1.00 0.00 H HETATM 138 H15 UNL 1 -3.904 1.493 8.177 1.00 0.00 H HETATM 139 H16 UNL 1 -5.691 2.792 7.164 1.00 0.00 H HETATM 140 H17 UNL 1 -4.711 3.169 5.733 1.00 0.00 H HETATM 141 H18 UNL 1 -6.263 1.274 5.236 1.00 0.00 H HETATM 142 H19 UNL 1 -4.536 0.821 5.116 1.00 0.00 H HETATM 143 H20 UNL 1 -6.510 0.444 7.456 1.00 0.00 H HETATM 144 H21 UNL 1 -4.822 -0.134 7.570 1.00 0.00 H HETATM 145 H22 UNL 1 -7.138 -0.998 5.757 1.00 0.00 H HETATM 146 H23 UNL 1 -6.449 -1.886 7.122 1.00 0.00 H HETATM 147 H24 UNL 1 -5.003 -1.336 4.403 1.00 0.00 H HETATM 148 H25 UNL 1 -5.725 -2.904 5.028 1.00 0.00 H HETATM 149 H26 UNL 1 -4.177 -2.966 6.812 1.00 0.00 H HETATM 150 H27 UNL 1 -3.491 -1.380 6.440 1.00 0.00 H HETATM 151 H28 UNL 1 -1.567 -4.054 3.393 1.00 0.00 H HETATM 152 H29 UNL 1 -0.365 -5.148 5.987 1.00 0.00 H HETATM 153 H30 UNL 1 -1.636 -5.726 4.928 1.00 0.00 H HETATM 154 H31 UNL 1 0.173 -7.243 4.701 1.00 0.00 H HETATM 155 H32 UNL 1 -0.030 -6.437 3.156 1.00 0.00 H HETATM 156 H33 UNL 1 2.316 -6.755 3.902 1.00 0.00 H HETATM 157 H34 UNL 1 2.069 -4.959 3.848 1.00 0.00 H HETATM 158 H35 UNL 1 1.891 -6.678 6.327 1.00 0.00 H HETATM 159 H36 UNL 1 1.641 -4.907 6.199 1.00 0.00 H HETATM 160 H37 UNL 1 4.151 -6.125 4.946 1.00 0.00 H HETATM 161 H38 UNL 1 3.764 -4.434 5.209 1.00 0.00 H HETATM 162 H39 UNL 1 5.521 -5.145 6.623 1.00 0.00 H HETATM 163 H40 UNL 1 4.602 -6.470 7.358 1.00 0.00 H HETATM 164 H41 UNL 1 5.019 -4.501 8.768 1.00 0.00 H HETATM 165 H42 UNL 1 3.993 -3.493 7.701 1.00 0.00 H HETATM 166 H43 UNL 1 1.990 -4.964 8.276 1.00 0.00 H HETATM 167 H44 UNL 1 3.090 -5.911 9.363 1.00 0.00 H HETATM 168 H45 UNL 1 2.562 -2.908 9.708 1.00 0.00 H HETATM 169 H46 UNL 1 3.531 -4.021 10.732 1.00 0.00 H HETATM 170 H47 UNL 1 1.272 -3.786 11.675 1.00 0.00 H HETATM 171 H48 UNL 1 1.579 -5.438 11.109 1.00 0.00 H HETATM 172 H49 UNL 1 0.027 -5.318 9.355 1.00 0.00 H HETATM 173 H50 UNL 1 0.366 -3.572 9.036 1.00 0.00 H HETATM 174 H51 UNL 1 -0.727 -4.047 10.342 1.00 0.00 H HETATM 175 H52 UNL 1 1.041 -2.822 4.540 1.00 0.00 H HETATM 176 H53 UNL 1 0.774 -3.603 2.918 1.00 0.00 H HETATM 177 H54 UNL 1 -1.034 0.361 2.278 1.00 0.00 H HETATM 178 H55 UNL 1 1.617 1.446 1.296 1.00 0.00 H HETATM 179 H56 UNL 1 4.480 0.026 2.757 1.00 0.00 H HETATM 180 H57 UNL 1 3.151 2.853 5.111 1.00 0.00 H HETATM 181 H58 UNL 1 -1.012 2.507 2.371 1.00 0.00 H HETATM 182 H59 UNL 1 1.342 4.066 1.247 1.00 0.00 H HETATM 183 H60 UNL 1 -0.181 4.761 1.797 1.00 0.00 H HETATM 184 H61 UNL 1 0.435 4.582 3.879 1.00 0.00 H HETATM 185 H62 UNL 1 -0.792 1.374 -1.250 1.00 0.00 H HETATM 186 H63 UNL 1 0.410 1.898 -2.665 1.00 0.00 H HETATM 187 H64 UNL 1 1.133 0.337 -2.279 1.00 0.00 H HETATM 188 H65 UNL 1 2.477 2.988 -2.809 1.00 0.00 H HETATM 189 H66 UNL 1 5.650 1.658 -1.902 1.00 0.00 H HETATM 190 H67 UNL 1 6.365 2.908 1.186 1.00 0.00 H HETATM 191 H68 UNL 1 8.173 2.673 -0.607 1.00 0.00 H HETATM 192 H69 UNL 1 6.035 2.097 -3.994 1.00 0.00 H HETATM 193 H70 UNL 1 3.495 3.458 -4.774 1.00 0.00 H HETATM 194 H71 UNL 1 3.702 5.875 -4.624 1.00 0.00 H HETATM 195 H72 UNL 1 4.297 5.388 -6.282 1.00 0.00 H HETATM 196 H73 UNL 1 6.282 6.866 -5.909 1.00 0.00 H HETATM 197 H74 UNL 1 5.961 8.347 -4.011 1.00 0.00 H HETATM 198 H75 UNL 1 5.140 9.041 -5.765 1.00 0.00 H HETATM 199 H76 UNL 1 4.311 7.893 -6.881 1.00 0.00 H HETATM 200 H77 UNL 1 2.760 9.171 -5.584 1.00 0.00 H HETATM 201 H78 UNL 1 2.547 7.457 -5.243 1.00 0.00 H HETATM 202 H79 UNL 1 3.831 7.825 -3.027 1.00 0.00 H HETATM 203 H80 UNL 1 3.859 9.625 -3.484 1.00 0.00 H HETATM 204 H81 UNL 1 1.486 7.793 -3.071 1.00 0.00 H HETATM 205 H82 UNL 1 1.379 9.524 -3.545 1.00 0.00 H HETATM 206 H83 UNL 1 2.708 10.152 -1.558 1.00 0.00 H HETATM 207 H84 UNL 1 2.947 8.467 -1.079 1.00 0.00 H HETATM 208 H85 UNL 1 1.342 9.565 0.302 1.00 0.00 H HETATM 209 H86 UNL 1 0.496 8.278 -0.571 1.00 0.00 H HETATM 210 H87 UNL 1 -0.157 10.022 -2.356 1.00 0.00 H HETATM 211 H88 UNL 1 0.668 11.278 -1.280 1.00 0.00 H HETATM 212 H89 UNL 1 -1.820 11.278 -1.054 1.00 0.00 H HETATM 213 H90 UNL 1 -0.951 10.901 0.493 1.00 0.00 H HETATM 214 H91 UNL 1 -2.243 8.957 -1.518 1.00 0.00 H HETATM 215 H92 UNL 1 -1.407 8.408 -0.041 1.00 0.00 H HETATM 216 H93 UNL 1 -3.939 10.116 -0.209 1.00 0.00 H HETATM 217 H94 UNL 1 -3.757 8.354 0.203 1.00 0.00 H HETATM 218 H95 UNL 1 -3.513 10.765 1.913 1.00 0.00 H HETATM 219 H96 UNL 1 -2.048 9.723 2.048 1.00 0.00 H HETATM 220 H97 UNL 1 -3.728 9.061 2.342 1.00 0.00 H HETATM 221 H98 UNL 1 4.411 0.487 -5.217 1.00 0.00 H HETATM 222 H99 UNL 1 6.028 -1.521 -1.428 1.00 0.00 H HETATM 223 HA0 UNL 1 5.504 -3.052 -2.158 1.00 0.00 H HETATM 224 HA1 UNL 1 3.612 -0.990 -0.878 1.00 0.00 H HETATM 225 HA2 UNL 1 4.403 -1.992 0.834 1.00 0.00 H HETATM 226 HA3 UNL 1 2.513 -2.479 -2.641 1.00 0.00 H HETATM 227 HA4 UNL 1 2.030 -2.743 -0.892 1.00 0.00 H HETATM 228 HA5 UNL 1 4.130 -4.517 -2.259 1.00 0.00 H HETATM 229 HA6 UNL 1 3.392 -4.670 -0.641 1.00 0.00 H HETATM 230 HA7 UNL 1 1.110 -4.848 -1.641 1.00 0.00 H HETATM 231 HA8 UNL 1 1.846 -4.757 -3.307 1.00 0.00 H HETATM 232 HA9 UNL 1 1.333 -7.079 -2.625 1.00 0.00 H HETATM 233 HB0 UNL 1 2.297 -6.862 -1.161 1.00 0.00 H HETATM 234 HB1 UNL 1 3.385 -6.641 -4.051 1.00 0.00 H HETATM 235 HB2 UNL 1 4.371 -6.544 -2.578 1.00 0.00 H HETATM 236 HB3 UNL 1 3.460 -8.749 -1.803 1.00 0.00 H HETATM 237 HB4 UNL 1 2.526 -8.842 -3.363 1.00 0.00 H HETATM 238 HB5 UNL 1 4.669 -8.837 -4.635 1.00 0.00 H HETATM 239 HB6 UNL 1 4.629 -10.249 -3.483 1.00 0.00 H HETATM 240 HB7 UNL 1 6.107 -7.597 -3.030 1.00 0.00 H HETATM 241 HB8 UNL 1 5.978 -8.929 -1.835 1.00 0.00 H HETATM 242 HB9 UNL 1 6.891 -10.538 -3.505 1.00 0.00 H HETATM 243 HC0 UNL 1 7.067 -9.182 -4.689 1.00 0.00 H HETATM 244 HC1 UNL 1 8.701 -8.040 -3.209 1.00 0.00 H HETATM 245 HC2 UNL 1 8.506 -9.376 -1.964 1.00 0.00 H HETATM 246 HC3 UNL 1 10.496 -9.556 -3.686 1.00 0.00 H HETATM 247 HC4 UNL 1 9.375 -10.978 -3.399 1.00 0.00 H HETATM 248 HC5 UNL 1 9.166 -9.963 -4.881 1.00 0.00 H HETATM 249 HC6 UNL 1 2.229 0.150 -3.893 1.00 0.00 H HETATM 250 HC7 UNL 1 2.525 1.587 -5.944 1.00 0.00 H HETATM 251 HC8 UNL 1 0.280 -0.569 -0.202 1.00 0.00 H HETATM 252 HC9 UNL 1 -2.401 0.103 0.940 1.00 0.00 H HETATM 253 HD0 UNL 1 -4.186 -0.184 -0.376 1.00 0.00 H HETATM 254 HD1 UNL 1 -4.031 -1.914 0.070 1.00 0.00 H HETATM 255 HD2 UNL 1 -4.212 -0.825 -2.764 1.00 0.00 H HETATM 256 HD3 UNL 1 -4.384 -3.750 -1.906 1.00 0.00 H HETATM 257 HD4 UNL 1 -3.323 -2.957 -3.076 1.00 0.00 H HETATM 258 HD5 UNL 1 -5.285 -2.049 -4.279 1.00 0.00 H HETATM 259 HD6 UNL 1 -6.357 -2.810 -3.117 1.00 0.00 H HETATM 260 HD7 UNL 1 -6.498 -4.134 -5.081 1.00 0.00 H HETATM 261 HD8 UNL 1 -5.814 -5.058 -3.714 1.00 0.00 H HETATM 262 HD9 UNL 1 -5.012 -5.817 -5.697 1.00 0.00 H HETATM 263 HE0 UNL 1 -3.659 -5.202 -4.765 1.00 0.00 H HETATM 264 HE1 UNL 1 -5.091 -3.916 -7.204 1.00 0.00 H HETATM 265 HE2 UNL 1 -3.609 -4.851 -7.309 1.00 0.00 H HETATM 266 HE3 UNL 1 -3.833 -2.003 -6.123 1.00 0.00 H HETATM 267 HE4 UNL 1 -3.166 -2.594 -7.637 1.00 0.00 H HETATM 268 HE5 UNL 1 -1.420 -3.849 -6.633 1.00 0.00 H HETATM 269 HE6 UNL 1 -1.995 -3.548 -4.986 1.00 0.00 H HETATM 270 HE7 UNL 1 -1.267 -1.345 -7.051 1.00 0.00 H HETATM 271 HE8 UNL 1 -1.711 -1.126 -5.312 1.00 0.00 H HETATM 272 HE9 UNL 1 0.207 -2.214 -4.518 1.00 0.00 H HETATM 273 HF0 UNL 1 0.647 -0.898 -5.625 1.00 0.00 H HETATM 274 HF1 UNL 1 0.966 -2.444 -7.495 1.00 0.00 H HETATM 275 HF2 UNL 1 0.539 -3.850 -6.459 1.00 0.00 H HETATM 276 HF3 UNL 1 2.958 -3.724 -6.511 1.00 0.00 H HETATM 277 HF4 UNL 1 2.910 -1.910 -6.117 1.00 0.00 H HETATM 278 HF5 UNL 1 2.497 -3.133 -4.898 1.00 0.00 H HETATM 279 HF6 UNL 1 -8.486 -0.529 -2.890 1.00 0.00 H HETATM 280 HF7 UNL 1 -8.160 0.040 -1.169 1.00 0.00 H HETATM 281 HF8 UNL 1 -7.398 2.241 -2.107 1.00 0.00 H HETATM 282 HF9 UNL 1 -7.706 1.658 -3.751 1.00 0.00 H HETATM 283 HG0 UNL 1 -10.138 1.471 -3.298 1.00 0.00 H HETATM 284 HG1 UNL 1 -9.862 1.985 -1.581 1.00 0.00 H HETATM 285 HG2 UNL 1 -8.987 4.113 -2.291 1.00 0.00 H HETATM 286 HG3 UNL 1 -10.672 3.799 -2.939 1.00 0.00 H HETATM 287 HG4 UNL 1 -7.995 3.504 -4.478 1.00 0.00 H HETATM 288 HG5 UNL 1 -9.685 3.179 -5.131 1.00 0.00 H HETATM 289 HG6 UNL 1 -10.302 5.490 -4.900 1.00 0.00 H HETATM 290 HG7 UNL 1 -8.797 5.379 -5.832 1.00 0.00 H HETATM 291 HG8 UNL 1 -7.432 5.887 -3.768 1.00 0.00 H HETATM 292 HG9 UNL 1 -8.975 5.994 -2.828 1.00 0.00 H HETATM 293 HH0 UNL 1 -8.252 7.697 -5.310 1.00 0.00 H HETATM 294 HH1 UNL 1 -9.767 7.774 -4.276 1.00 0.00 H HETATM 295 HH2 UNL 1 -8.473 8.524 -2.362 1.00 0.00 H HETATM 296 HH3 UNL 1 -8.191 9.562 -3.774 1.00 0.00 H HETATM 297 HH4 UNL 1 -6.289 7.316 -2.848 1.00 0.00 H HETATM 298 HH5 UNL 1 -6.080 9.067 -2.558 1.00 0.00 H HETATM 299 HH6 UNL 1 -4.739 8.345 -4.505 1.00 0.00 H HETATM 300 HH7 UNL 1 -6.221 7.767 -5.352 1.00 0.00 H HETATM 301 HH8 UNL 1 -5.977 9.536 -4.969 1.00 0.00 H CONECT 1 2 124 125 126 CONECT 2 3 127 128 CONECT 3 4 129 130 CONECT 4 5 131 132 CONECT 5 6 133 134 CONECT 6 7 135 136 CONECT 7 8 137 138 CONECT 8 9 139 140 CONECT 9 10 141 142 CONECT 10 11 143 144 CONECT 11 12 145 146 CONECT 12 13 147 148 CONECT 13 14 149 150 CONECT 14 15 15 16 CONECT 16 17 CONECT 17 18 29 151 CONECT 18 19 152 153 CONECT 19 20 154 155 CONECT 20 21 156 157 CONECT 21 22 158 159 CONECT 22 23 160 161 CONECT 23 24 162 163 CONECT 24 25 164 165 CONECT 25 26 166 167 CONECT 26 27 168 169 CONECT 27 28 170 171 CONECT 28 172 173 174 CONECT 29 30 175 176 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 93 177 CONECT 34 35 40 178 CONECT 35 36 CONECT 36 37 37 38 39 CONECT 38 179 CONECT 39 180 CONECT 40 41 43 181 CONECT 41 42 182 183 CONECT 42 184 CONECT 43 44 CONECT 44 45 93 185 CONECT 45 46 CONECT 46 47 186 187 CONECT 47 48 91 188 CONECT 48 49 CONECT 49 50 55 189 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 190 CONECT 54 191 CONECT 55 56 73 192 CONECT 56 57 193 CONECT 57 58 58 59 CONECT 59 60 194 195 CONECT 60 61 62 196 CONECT 61 197 CONECT 62 63 198 199 CONECT 63 64 200 201 CONECT 64 65 202 203 CONECT 65 66 204 205 CONECT 66 67 206 207 CONECT 67 68 208 209 CONECT 68 69 210 211 CONECT 69 70 212 213 CONECT 70 71 214 215 CONECT 71 72 216 217 CONECT 72 218 219 220 CONECT 73 74 91 221 CONECT 74 75 CONECT 75 76 76 77 CONECT 77 78 222 223 CONECT 78 79 80 224 CONECT 79 225 CONECT 80 81 226 227 CONECT 81 82 228 229 CONECT 82 83 230 231 CONECT 83 84 232 233 CONECT 84 85 234 235 CONECT 85 86 236 237 CONECT 86 87 238 239 CONECT 87 88 240 241 CONECT 88 89 242 243 CONECT 89 90 244 245 CONECT 90 246 247 248 CONECT 91 92 249 CONECT 92 250 CONECT 93 94 251 CONECT 94 95 252 CONECT 95 96 96 97 CONECT 97 98 253 254 CONECT 98 99 110 255 CONECT 99 100 256 257 CONECT 100 101 258 259 CONECT 101 102 260 261 CONECT 102 103 262 263 CONECT 103 104 264 265 CONECT 104 105 266 267 CONECT 105 106 268 269 CONECT 106 107 270 271 CONECT 107 108 272 273 CONECT 108 109 274 275 CONECT 109 276 277 278 CONECT 110 111 CONECT 111 112 112 113 CONECT 113 114 279 280 CONECT 114 115 281 282 CONECT 115 116 283 284 CONECT 116 117 285 286 CONECT 117 118 287 288 CONECT 118 119 289 290 CONECT 119 120 291 292 CONECT 120 121 293 294 CONECT 121 122 295 296 CONECT 122 123 297 298 CONECT 123 299 300 301 END SMILES for HMDB0013244 (Lipid A)CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O INCHI for HMDB0013244 (Lipid A)InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1 3D Structure for HMDB0013244 (Lipid A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C94H178N2O25P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1798.365 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1797.21939228 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {[(2R,3S,4R,5R,6R)-5-[(3R)-3-(dodecanoyloxy)tetradecanamido]-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-2-(hydroxymethyl)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-3-yl]oxy}phosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | lipid A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(O)(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GZQKNULLWNGMCW-PWQABINMSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB029354 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00014891 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8052983 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | C13908 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | CPD0-1283 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Lipid A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9877306 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 134256 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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