Mrv0541 07101213442D 110112 0 0 1 0 999 V2000 9.9633 -8.0866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6735 -7.6768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2529 -7.6768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9633 -8.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -6.8518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3838 -8.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -6.8518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5318 -8.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -9.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9633 -6.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3838 -6.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3838 -8.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 -6.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7069 -8.0812 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -10.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 -8.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0995 -6.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0995 -9.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -9.3269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5318 -5.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -7.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8818 -8.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -8.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5373 -10.5616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8152 -6.4421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1049 -10.1518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5209 -4.7866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5373 -11.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 -10.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8152 -7.2615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5308 -6.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3892 -10.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8206 -10.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5209 -3.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8106 -5.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 -5.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8215 -11.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5308 -7.6768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0995 -7.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2467 -6.4421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3892 -11.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8106 -3.5519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0950 -4.7866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2720 -5.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9579 -4.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -12.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2467 -7.2615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5308 -8.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9569 -6.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -11.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 -3.9616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8270 -2.7760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4502 -5.2291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 -13.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4101 -7.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2521 -8.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9569 -5.2073 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.6735 -12.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 -3.5955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4936 -2.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0184 -2.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 -13.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1260 -7.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2521 -9.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8745 -8.5018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1319 -5.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9514 -4.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7819 -5.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9633 -13.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4936 -1.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -14.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8362 -7.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1205 -6.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9624 -10.1518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9633 -13.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -15.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8417 -8.5018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9624 -10.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6727 -9.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -14.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 -15.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5519 -8.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1260 -8.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6781 -11.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 -15.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 -16.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5465 -9.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6781 -12.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 -15.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -16.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2731 -10.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3884 -12.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 -16.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -17.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2731 -11.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3938 -13.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8270 -16.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9943 -11.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1041 -13.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9888 -12.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1041 -14.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7046 -12.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8197 -15.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6991 -13.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8144 -15.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4148 -13.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5301 -16.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4094 -14.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5301 -17.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1197 -15.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 1 0 0 0 2 5 1 0 0 0 0 2 6 1 6 0 0 0 3 7 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 1 0 0 0 6 12 1 0 0 0 0 7 13 1 1 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 25 17 1 1 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 1 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 6 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 1 0 0 0 28 37 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 6 0 0 0 31 40 1 0 0 0 0 32 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 36 45 2 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 38 48 1 1 0 0 0 40 49 1 6 0 0 0 41 50 1 0 0 0 0 42 51 1 0 0 0 0 42 52 1 1 0 0 0 43 53 1 1 0 0 0 46 54 1 0 0 0 0 47 55 1 6 0 0 0 48 56 1 0 0 0 0 49 57 1 0 0 0 0 50 58 1 0 0 0 0 51 59 1 1 0 0 0 52 60 1 0 0 0 0 52 61 1 6 0 0 0 54 62 1 0 0 0 0 55 63 1 0 0 0 0 56 64 1 0 0 0 0 56 65 2 0 0 0 0 57 66 1 0 0 0 0 57 67 1 0 0 0 0 57 68 2 0 0 0 0 58 69 1 0 0 0 0 60 70 1 0 0 0 0 62 71 1 0 0 0 0 63 72 1 0 0 0 0 63 73 2 0 0 0 0 64 74 1 0 0 0 0 69 75 1 0 0 0 0 71 76 1 0 0 0 0 72 77 1 0 0 0 0 74 78 1 0 0 0 0 74 79 1 6 0 0 0 75 80 1 0 0 0 0 76 81 1 0 0 0 0 77 82 1 0 0 0 0 77 83 1 1 0 0 0 78 84 1 0 0 0 0 80 85 1 0 0 0 0 81 86 1 0 0 0 0 82 87 1 0 0 0 0 84 88 1 0 0 0 0 85 89 1 0 0 0 0 86 90 1 0 0 0 0 87 91 1 0 0 0 0 88 92 1 0 0 0 0 89 93 1 0 0 0 0 90 94 1 0 0 0 0 91 95 1 0 0 0 0 92 96 1 0 0 0 0 93 97 1 0 0 0 0 95 98 1 0 0 0 0 96 99 1 0 0 0 0 98100 1 0 0 0 0 99101 1 0 0 0 0 100102 1 0 0 0 0 101103 1 0 0 0 0 102104 1 0 0 0 0 103105 1 0 0 0 0 104106 1 0 0 0 0 105107 1 0 0 0 0 106108 1 0 0 0 0 107109 1 0 0 0 0 108110 1 0 0 0 0 7 10 1 0 0 0 0 40 47 1 0 0 0 0 43 51 1 0 0 0 0 M END > M2MDB001644 > M2MDB > CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC > InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 > GPNCBCJEDRRCDW-ACUQGRCXSA-N > C76H142N2O30P2 > 1625.8836 > 1624.912264238 > 26 > 178.8106067211818 > 0 > 16 > 0 > 0 > (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-3-hydroxy-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonooxy)oxan-2-yl]methoxy}oxane-2-carboxylic acid > 3.72 > 11.311730076000003 > -4.61 > 1 > 3 > -5 > 1.3011056187013832 > 0.6048445031505265 > -3.6491373200891335 > 509.8400000000001 > 400.8092 > 67 > 0 > 4.00e-02 g/l > (kdo)-lipid iva > 0 > ECMDB21236 > KDO-lipid IV(A) $$$$