Mrv1533005261511542D 79 81 0 0 0 0 999 V2000 8.4739 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3877 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7595 -5.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6733 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9588 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -3.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2443 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -3.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5298 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3305 -2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1009 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6161 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9330 4.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5974 3.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 4.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 3.9187 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8536 1.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7534 4.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 2.2687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6072 0.8062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3292 3.5062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1593 1.4193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3292 2.6812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7468 2.1337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7582 2.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9028 2.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2384 3.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0823 2.8874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 5.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0890 5.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 3.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9797 1.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3877 2.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 2.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 3.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 3.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9398 1.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 3.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 1.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 1.9667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 2.6812 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 1.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 4.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8967 0.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4041 0.5926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 3.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6086 2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 3.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2276 2.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 1.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 24 23 2 0 0 0 0 29 21 1 0 0 0 0 29 25 1 0 0 0 0 30 22 1 0 0 0 0 30 26 1 0 0 0 0 31 27 1 1 0 0 0 32 28 1 1 0 0 0 33 23 1 0 0 0 0 34 25 1 0 0 0 0 35 26 1 0 0 0 0 37 32 1 0 0 0 0 38 31 1 0 0 0 0 39 37 1 0 0 0 0 40 36 1 0 0 0 0 40 38 1 0 0 0 0 41 39 1 0 0 0 0 42 36 1 0 0 0 0 44 34 2 0 0 0 0 36 44 1 6 0 0 0 45 33 2 0 0 0 0 45 43 1 0 0 0 0 46 24 1 0 0 0 0 41 46 1 1 0 0 0 46 43 1 0 0 0 0 47 27 1 0 0 0 0 48 29 1 0 0 0 0 49 30 1 0 0 0 0 50 33 1 0 0 0 0 34 51 1 4 0 0 0 52 35 2 0 0 0 0 37 53 1 6 0 0 0 38 54 1 6 0 0 0 39 55 1 6 0 0 0 56 43 2 0 0 0 0 61 28 1 0 0 0 0 62 32 1 0 0 0 0 62 41 1 0 0 0 0 63 31 1 0 0 0 0 63 42 1 0 0 0 0 64 35 1 0 0 0 0 40 64 1 6 0 0 0 65 42 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 61 1 0 0 0 0 67 66 1 0 0 0 0 68 59 1 0 0 0 0 68 60 2 0 0 0 0 68 65 1 0 0 0 0 68 66 1 0 0 0 0 69 29 1 0 0 0 0 70 30 1 0 0 0 0 31 71 1 6 0 0 0 32 72 1 6 0 0 0 36 73 1 1 0 0 0 37 74 1 1 0 0 0 38 75 1 1 0 0 0 39 76 1 1 0 0 0 40 77 1 6 0 0 0 41 78 1 6 0 0 0 79 42 1 0 0 0 0 M END > M2MDB006333 > M2MDB > [H]C(O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(O)CC([H])(O)CCCCCCCCCCC > InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29?,30?,31-,32-,36-,37-,38-,39-,40-,41-,42?/m1/s1 > KOJCFMYSTWNMQW-LNGUGUEYSA-N > C43H77N3O20P2 > 1018.038 > 1017.457565887 > 18 > 145 > 103.69958024240613 > 0 > 10 > 0 > 0 > N-[(3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid > 2.93 > 5.063547259333331 > -3.70 > 1 > 3 > -2 > 3.1725005489435945 > 1.7344326381690132 > -3.6573576101780363 > 353.9200000000001 > 241.0588000000001 > 36 > 0 > 2.04e-01 g/l > N-[(3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3-hydroxytetradecanoyl)oxy]oxan-3-yl]-3-hydroxytetradecanimidic acid > 0 > ECMDB24216 > UDP-2-N,3-O-bis[(3R)-3-hydroxytetradecanoyl]-α-D-glucosamine $$$$