Mrv1533005151518032D 110112 0 0 0 0 999 V2000 8.2164 6.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 5.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 5.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 3.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 0.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -0.7020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3585 -1.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -1.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -2.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -2.3520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.9395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5006 -1.1145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7861 -0.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.1145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.1145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.9395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3572 -2.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -3.1770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0717 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -4.8270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0683 -4.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -3.9085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7053 -3.9373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 -4.5405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2235 -4.3972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -5.3157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3164 -5.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -5.9477 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3770 -6.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 -5.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0020 -6.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 -5.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -6.2342 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4434 -5.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -3.5895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3572 -4.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -4.8270 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -5.5414 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7861 -5.2395 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4842 -4.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -3.1770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7861 -3.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -2.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -3.1770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9295 -2.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9308 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6453 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3598 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0742 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7887 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.3520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7861 -1.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -1.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.1229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7861 0.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.7729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 3.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 5.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 5.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 6.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 6.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.9395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7361 -2.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -2.3520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7861 -3.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -4.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 -3.5895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9295 -4.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9308 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6453 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3598 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0742 -3.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7887 -3.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.7020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.1229 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.1229 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0401 0.1229 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2151 0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 0 0 0 0 24 23 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 29 36 1 0 0 0 0 35 37 1 1 0 0 0 37 38 1 1 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 29 41 1 1 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 26 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 2 0 0 0 0 44 50 1 0 0 0 0 50 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 50 68 1 0 0 0 0 24 68 1 0 0 0 0 68 69 1 1 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 6 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 21 86 1 0 0 0 0 86 87 1 6 0 0 0 86 88 1 0 0 0 0 18 88 1 0 0 0 0 88 89 1 1 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 1 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 19106 1 6 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 107110 2 0 0 0 0 M CHG 5 42 -1 47 -1 48 -1 108 -1 109 -1 M END > M2MDB006335 > M2MDB > CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[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@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=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)/p-5/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 > GPNCBCJEDRRCDW-ACUQGRCXSA-I > C76H137N2O30P2 > 1620.866 > 1619.875882915 > 26 > 247 > 176.79769981169218 > 0 > 11 > -5 > 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-(phosphonatooxy)oxan-2-yl]methoxy}-5-[(3R)-3-hydroxytetradecanamido]-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-3-(phosphonatooxy)oxan-2-yl]methoxy}oxane-2-carboxylate > 4.26 > 11.311730076000003 > -4.62 > 1 > 3 > -5 > 1.3011056187013832 > 0.6048445031505265 > -3.6491373200891335 > 523.9900000000001 > 407.1595 > 67 > 0 > 4.08e-02 g/l > (kdo)-lipid iva(5-) > 0 > ECMDB24218 > alpha-Kdo-(2→6)-lipid IVA $$$$