Ketcher 01092412002D 1 1.00000 0.00000 0 54 56 0 1 0 999 V2000 14.4395 -5.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4395 -6.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5735 -5.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5735 -7.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7075 -5.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7075 -6.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3053 -5.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8415 -5.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5735 -8.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8415 -7.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3053 -7.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8386 -4.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1756 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0380 -5.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9076 -5.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7697 -5.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9147 -6.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.6395 -5.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5016 -5.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0431 -4.2190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3681 -5.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1000 -5.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1000 -6.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2340 -5.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2340 -7.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3681 -6.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 -5.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 -6.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9658 -5.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9658 -7.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5021 -7.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6361 -6.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9757 -7.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9757 -8.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1095 -7.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1095 -9.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2438 -7.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2438 -8.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3778 -7.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1095 -10.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3778 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8415 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3749 -6.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -9.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -10.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -9.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -11.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7798 -9.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7798 -10.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 -9.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -12.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 -11.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3778 -11.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -8.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 6 5 1 0 0 0 1 7 1 1 0 0 5 8 1 1 0 0 4 9 1 1 0 0 6 10 1 6 0 0 2 11 1 6 0 0 8 12 1 0 0 0 7 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 1 0 0 16 18 2 0 0 0 18 19 1 0 0 0 14 20 1 6 0 0 19 21 1 0 0 0 24 22 1 0 0 0 25 23 1 0 0 0 21 24 1 0 0 0 26 25 1 0 0 0 28 27 1 0 0 0 29 27 1 0 0 0 30 28 1 0 0 0 22 29 1 0 0 0 23 30 1 0 0 0 26 31 1 0 0 0 31 32 1 0 0 0 34 33 1 0 0 0 35 33 1 0 0 0 36 34 1 0 0 0 37 35 1 0 0 0 38 36 1 0 0 0 38 37 1 0 0 0 33 10 1 1 0 0 37 39 1 1 0 0 36 40 1 1 0 0 38 41 1 1 0 0 34 42 1 6 0 0 39 43 1 0 0 0 45 44 1 0 0 0 46 44 1 0 0 0 47 45 1 0 0 0 48 46 1 0 0 0 49 47 1 0 0 0 49 48 1 0 0 0 44 41 1 6 0 0 48 50 1 1 0 0 47 51 1 1 0 0 49 52 1 1 0 0 45 53 1 6 0 0 50 54 1 0 0 0 M CHG 1 20 1 M END > CHEBI:228802 > alpha-D-galactosyl-D-galactosyl-D-glucosylsphingosine > 2 > alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-spnhing-4-enine; a lysoGb3(d18:1(4E)) > C36H68NO17 > 786.929 > 786.44818 > 1 > [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)[NH3+] > InChI=1S/C36H67NO17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(41)20(37)19-49-34-30(47)27(44)32(23(17-39)51-34)54-36-31(48)28(45)33(24(18-40)52-36)53-35-29(46)26(43)25(42)22(16-38)50-35/h14-15,20-36,38-48H,2-13,16-19,37H2,1H3/p+1/b15-14+/t20-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1 > GRGNVOCPFLXGDQ-TWHXEDJUSA-O $$$$