Mrv0541 02041511282D 81 83 0 0 1 0 999 V2000 11.6571 -9.7535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1995 -8.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6571 -10.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3445 -9.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9421 -9.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1995 -7.5810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3721 -10.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0596 -9.7535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5120 -7.1685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9144 -7.1685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0596 -10.5509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3721 -11.7884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7470 -9.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5120 -6.3435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7971 -7.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9144 -6.3435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6021 -7.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7470 -10.9634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6844 -12.1735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0870 -12.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1995 -5.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7971 -5.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6021 -5.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4620 -10.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9971 -11.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6844 -12.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2896 -5.5461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4620 -9.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1495 -10.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9971 -13.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2896 -4.7485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0045 -5.9585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0045 -4.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6021 -4.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6920 -5.5461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9770 -6.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6920 -4.7485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4070 -5.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4070 -4.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1220 -4.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8095 -4.3086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5244 -4.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8095 -3.5111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.2396 -4.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5520 -5.5735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4971 -3.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9545 -4.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4971 -2.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6695 -4.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3845 -4.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0995 -4.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8144 -4.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5294 -4.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2444 -4.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9594 -4.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6744 -4.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3894 -4.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1044 -4.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8194 -4.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5344 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2493 -4.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3645 -9.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7220 -10.7435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0870 -11.3759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8808 -4.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0952 -6.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2208 -3.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9258 -3.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6494 -3.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3543 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0779 -3.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7830 -2.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5066 -3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2116 -2.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9352 -3.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6401 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3638 -3.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0688 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0502 -2.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3266 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6216 -2.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 6 2 1 1 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 6 0 0 0 9 14 1 0 0 0 0 9 15 1 1 0 0 0 10 16 1 0 0 0 0 10 17 1 6 0 0 0 11 18 1 1 0 0 0 12 19 1 0 0 0 0 12 20 1 6 0 0 0 14 21 1 0 0 0 0 14 22 1 1 0 0 0 16 23 1 1 0 0 0 18 24 1 0 0 0 0 19 25 1 1 0 0 0 19 26 1 0 0 0 0 27 23 1 6 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 1 0 0 0 32 35 1 0 0 0 0 32 36 1 1 0 0 0 33 37 1 0 0 0 0 35 38 1 6 0 0 0 37 39 1 1 0 0 0 8 11 1 0 0 0 0 16 21 1 0 0 0 0 35 37 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 6 0 0 0 42 44 1 0 0 0 0 42 45 1 1 0 0 0 43 46 1 0 0 0 0 44 47 2 0 0 0 0 46 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 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 5 62 1 0 0 0 0 5 63 2 0 0 0 0 7 64 1 1 0 0 0 34 65 1 0 0 0 0 22 66 1 0 0 0 0 46 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 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 M END > CHEBI:84674 > alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/16:0) > A sialotriaosylceramide consisting of β-D-GalNAc-(1→4)-[α-Neu5Ac-(2→3)]-β-D-Gal-(1→4)-β-D-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). > 3 > GM3-d18:1/16:0 > (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C57H104N2O21 > 1153.43650 > 1152.71316 > 0 > CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C57H104N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(64)38(59-44(67)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-75-54-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33-60/h28,30,38-43,45-55,60-62,64-66,68-72H,4-27,29,31-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/b30-28+/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55-,57-/m0/s1 > NURCPIMQAUMKKZ-ORNMTBJMSA-N > LMSP0601AJ01 $$$$