Ketcher 11271913512D 1 1.00000 0.00000 0 63 63 0 1 0 999 V2000 20.7308 -89.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8649 -89.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8649 -90.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9986 -89.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9986 -91.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1325 -89.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1325 -90.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7308 -91.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9986 -92.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2667 -91.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2667 -89.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4006 -89.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2861 -87.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1417 -88.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6782 -88.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0496 -89.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9259 -89.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7812 -89.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6573 -89.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5128 -89.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3892 -89.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2445 -89.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1208 -89.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4100 -88.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5545 -87.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1939 -89.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3179 -89.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4624 -89.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5861 -89.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8228 -87.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2969 -90.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4832 -88.0662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6051 -87.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7518 -88.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1912 -86.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0446 -86.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9228 -86.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7762 -86.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6543 -86.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5076 -86.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3858 -86.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2395 -86.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1174 -86.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2160 -87.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0940 -88.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9476 -87.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8257 -88.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6792 -87.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5573 -88.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4108 -87.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2888 -88.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1422 -87.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0203 -88.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8736 -87.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5804 -86.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2149 -88.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3627 -88.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4845 -87.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4597 -86.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3134 -86.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4006 -90.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5346 -91.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6686 -90.5297 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 61 62 1 0 0 0 62 63 1 0 0 0 M END > CHEBI:145530 > 1-O-(4-O-propyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine > A glycophytoceramide having a 4-O-propyl-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-propyl-alpha-D-galactopyranosyl)oxy]-3,4-dihydroxyoctadecan-2-yl}hexacosanamide; N-[(2S,3S,4R)-3,4-dihydroxy-1-(4-O-propyl-alpha-D-galactopyranosyloxy)octadecan-2-yl]hexacosanamide; N-[(2S,3S,4R)-1-(4-O-propyl-alpha-D-galactosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanamide; (2S,3S,4R)-1-(4-O-propyl-alpha-D-galactopyranosyloxy)-2-hexacosanoylaminooctadecane-3,4-diol > N-[(2S,3S,4R)-3,4-dihydroxy-1-{[4-O-propyl-alpha-D-galactopyranosyl]oxy}octadecan-2-yl]hexacosanamide > C53H105NO9 > 900.421 > 899.77893 > 0 > O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O > InChI=1S/C53H105NO9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-48(57)54-45(44-62-53-51(60)50(59)52(61-42-6-3)47(43-55)63-53)49(58)46(56)40-38-36-34-32-30-18-16-14-12-10-8-5-2/h45-47,49-53,55-56,58-60H,4-44H2,1-3H3,(H,54,57)/t45-,46+,47+,49-,50+,51+,52-,53-/m0/s1 > SUDMYAISYVQOGJ-BDHLTHOMSA-N $$$$