Mrv1572004261605512D 82 84 0 0 0 0 999 V2000 12.1145 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0692 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3911 1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5386 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4589 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2846 8.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7807 2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9627 7.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8486 3.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7087 8.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1704 4.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3868 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2382 5.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1328 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5601 5.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8109 7.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5569 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2350 7.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9810 7.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6592 7.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4051 7.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0833 7.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8292 7.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5074 6.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6279 6.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2533 7.3103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9498 6.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9315 6.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0176 7.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6774 7.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3394 8.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7452 8.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4072 8.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4912 8.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1532 9.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1694 7.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2210 10.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9153 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8970 16.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3384 11.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1015 15.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1188 10.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7969 10.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5429 10.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6430 17.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0843 12.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3556 15.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9831 9.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7108 18.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4568 18.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8981 13.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9315 15.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1349 17.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5762 12.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8637 14.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1521 12.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6774 15.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5084 12.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0671 17.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5418 14.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7291 9.4246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2189 17.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2705 10.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1694 16.5895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6107 11.4214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3050 9.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0327 18.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5246 19.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9659 14.1229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2533 16.0022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8809 18.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3222 13.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1177 14.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1866 11.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3211 16.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7625 11.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2878 14.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7452 16.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4740 13.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8313 8.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9670 10.4817 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 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 16 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 2 0 0 0 0 39 37 1 0 0 0 0 44 43 1 0 0 0 0 45 38 1 0 0 0 0 45 44 1 0 0 0 0 46 40 1 0 0 0 0 47 41 1 0 0 0 0 48 42 1 0 0 0 0 49 39 1 0 0 0 0 50 46 1 0 0 0 0 51 50 1 0 0 0 0 54 51 1 0 0 0 0 55 52 1 0 0 0 0 56 53 1 0 0 0 0 57 47 1 0 0 0 0 57 52 1 0 0 0 0 58 48 1 0 0 0 0 58 53 1 0 0 0 0 59 55 1 0 0 0 0 60 54 1 0 0 0 0 61 56 1 0 0 0 0 62 44 1 4 0 0 0 62 49 2 0 0 0 0 63 40 1 0 0 0 0 64 41 1 0 0 0 0 65 42 1 0 0 0 0 66 45 1 0 0 0 0 67 49 1 0 0 0 0 68 50 1 0 0 0 0 69 51 1 0 0 0 0 70 52 1 0 0 0 0 71 53 1 0 0 0 0 72 54 1 0 0 0 0 73 55 1 0 0 0 0 74 56 1 0 0 0 0 75 43 1 0 0 0 0 75 59 1 0 0 0 0 76 46 1 0 0 0 0 76 60 1 0 0 0 0 77 47 1 0 0 0 0 77 59 1 0 0 0 0 78 48 1 0 0 0 0 78 61 1 0 0 0 0 79 58 1 0 0 0 0 79 60 1 0 0 0 0 80 57 1 0 0 0 0 80 61 1 0 0 0 0 81 36 1 0 0 0 0 82 38 1 0 0 0 0 M END > CHEM035759 > chemdb > [H]\C(CCCCCCCCCCCCC)=C(/[H])C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C61H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-49(67)62-44(45(66)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)43-75-59-55(73)52(70)57(47(41-64)77-59)80-61-56(74)53(71)58(48(42-65)78-61)79-60-54(72)51(69)50(68)46(40-63)76-60/h36,38,44-48,50-61,63-66,68-74H,3-35,37,39-43H2,1-2H3,(H,62,67)/b38-36- > KTCNLGUVWRZEDW-WASYMBJWSA-N > C61H115NO18 > 1150.58 > 1149.811415867 > 19 > 195 > 137.84402653684302 > 0 > 12 > 0 > 0 > N-[(4Z)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]pentacosanimidic acid > 6.29 > 10.373570318666669 > -5.02 > 1 > 3 > 0 > 11.799728536904567 > 5.811293115758736 > 2.599963757760453 > 310.50000000000006 > 304.9462999999997 > 48 > 0 > 1.10e-02 g/l > N-[(4Z)-1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl]pentacosanimidic acid > 0 > Trihexosylceramide (d18:1/25:0) $$$$