Ketcher 11191912052D 1 1.00000 0.00000 0 67 68 0 1 0 999 V2000 17.8172 -39.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9513 -40.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9513 -41.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0850 -39.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0850 -41.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2190 -40.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2190 -41.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8172 -41.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0850 -42.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3531 -41.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3531 -39.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4870 -40.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3726 -38.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2281 -38.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7646 -38.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1360 -40.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0123 -39.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8677 -40.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7438 -39.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5993 -40.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4756 -39.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3310 -40.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2072 -39.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4964 -38.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6409 -38.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2804 -39.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4043 -40.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5488 -39.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6726 -40.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9093 -38.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3833 -41.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5697 -38.7495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6915 -38.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8382 -38.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2777 -37.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1312 -37.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0094 -37.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8628 -36.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7407 -37.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5941 -36.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4722 -37.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3259 -36.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2039 -37.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3025 -38.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1805 -39.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0340 -38.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9122 -38.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7656 -38.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6437 -38.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4973 -38.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3752 -38.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2287 -38.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1067 -38.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9600 -38.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6669 -37.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3013 -38.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -39.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -38.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 -37.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3998 -37.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4870 -41.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6210 -41.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6210 -42.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7549 -41.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7550 -43.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8889 -41.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8890 -42.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 2 1 1 6 0 0 3 8 1 6 0 0 5 9 1 1 0 0 7 10 1 1 0 0 6 11 1 1 0 0 12 11 1 0 0 0 14 13 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 14 1 0 0 0 13 24 1 0 0 0 25 15 1 0 0 0 24 25 1 0 0 0 26 16 1 0 0 0 27 26 1 0 0 0 27 31 1 1 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 1 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 54 34 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 33 55 2 0 0 0 26 56 1 6 0 0 60 35 1 0 0 0 57 44 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 28 32 1 6 0 0 10 61 1 0 0 0 62 63 1 0 0 0 62 64 2 0 0 0 63 65 2 0 0 0 64 66 1 0 0 0 65 67 1 0 0 0 66 67 2 0 0 0 61 62 1 0 0 0 M END > CHEBI:145426 > 1-O-(4-O-benzyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine > A glycophytoceramide having a 4-O-benzyl-α-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated α-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. > 3 > N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide; N-[(2S,3S,4R)-1-(4-O-benzyl-alpha-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide; N-[(2S,3S,4R)-1-(4-O-benzyl-alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide; N-[(1S,2S,3R)-2,3-dihydroxy-1-[[[4-O-(phenylmethyl)-alpha-D-galactopyranosyl]oxy]methyl]heptadecyl]hexacosanamide; N-[(1S,2S,3R)-2,3-dihydroxy-1-({[4-O-(phenylmethyl)-alpha-D-galactopyranosyl]oxy}methyl)heptadecyl]hexacosanamide; (2S,3S,4R)-1-(4-O-benzyl-alpha-D-galactopyranosyloxy)-2-hexacosanoylaminooctadecane-3,4-diol > N-{(2S,3S,4R)-1-[(4-O-benzyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide > C57H105NO9 > 948.465 > 947.77893 > 0 > O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O > InChI=1S/C57H105NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-52(61)58-49(53(62)50(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-66-57-55(64)54(63)56(51(45-59)67-57)65-46-48-41-37-36-38-42-48/h36-38,41-42,49-51,53-57,59-60,62-64H,3-35,39-40,43-47H2,1-2H3,(H,58,61)/t49-,50+,51+,53-,54+,55+,56-,57-/m0/s1 > XDALVMZANJGPPV-VSVWWTSQSA-N > JTV > 30556652 $$$$