Mrv1652305221921062D 97 99 0 0 1 0 999 V2000 23.2080 -2.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 3.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 10.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8802 -1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6364 3.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0606 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7328 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9132 -0.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9808 1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5854 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7658 0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 0.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4380 1.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6199 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6185 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4395 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2906 1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9312 1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4711 2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7507 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1433 2.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2425 2.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3237 2.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0620 1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9959 3.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5538 2.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1763 3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3733 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 10.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2261 6.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9477 7.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2094 8.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7011 5.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 9.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0290 4.5569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8485 4.4623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0296 10.1499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1769 7.6793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4395 7.9638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7177 7.5852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8651 3.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0787 9.3264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8656 8.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1116 8.7208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4064 7.0174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7342 6.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4229 9.2886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8981 7.6799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8165 8.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6034 9.3833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5538 6.1657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7507 8.5316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6915 11.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 10.2350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3901 8.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5372 3.8945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9638 6.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1282 7.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0290 8.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3403 5.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2918 10.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4392 8.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6846 3.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6034 7.7644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2921 8.8155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5868 7.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2425 5.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9147 9.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1245 11.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4940 11.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 5.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2590 7.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0455 6.8282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5703 8.4369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5051 9.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2756 10.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5207 5.2194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3568 3.7999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 9.6956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9147 7.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9312 8.6262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3899 8.3423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 8.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6598 8.3568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 9.5451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0786 7.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9147 6.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0951 10.0457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2259 6.9228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 9.7807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5087 8.5637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0620 5.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2425 9.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 5 2 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 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 4 0 0 0 29 27 1 0 0 0 0 30 28 2 0 0 0 0 31 29 1 0 0 0 0 37 3 1 4 0 0 0 38 36 1 0 0 0 0 39 30 1 0 0 0 0 39 38 1 0 0 0 0 40 32 1 0 0 0 0 41 33 1 0 0 0 0 42 34 1 1 0 0 0 43 35 1 1 0 0 0 44 31 1 0 0 0 0 45 40 1 0 0 0 0 46 41 1 0 0 0 0 47 42 1 0 0 0 0 49 48 1 0 0 0 0 51 43 1 0 0 0 0 51 48 1 0 0 0 0 52 45 1 0 0 0 0 52 46 1 0 0 0 0 53 47 1 0 0 0 0 53 50 1 0 0 0 0 54 49 1 0 0 0 0 55 50 1 0 0 0 0 57 32 1 0 0 0 0 57 56 1 6 0 0 0 58 37 2 0 0 0 0 45 58 1 6 0 0 0 38 59 1 6 0 0 0 59 44 2 0 0 0 0 60 33 1 0 0 0 0 61 34 1 0 0 0 0 62 35 1 0 0 0 0 63 37 1 0 0 0 0 39 64 1 1 0 0 0 40 65 1 1 0 0 0 41 66 1 6 0 0 0 44 67 1 4 0 0 0 46 68 1 6 0 0 0 47 69 1 6 0 0 0 48 70 1 1 0 0 0 71 49 1 0 0 0 0 50 72 1 1 0 0 0 73 56 2 0 0 0 0 74 56 1 0 0 0 0 75 36 1 0 0 0 0 54 75 1 1 0 0 0 76 42 1 0 0 0 0 76 55 1 0 0 0 0 77 43 1 0 0 0 0 77 54 1 0 0 0 0 51 78 1 1 0 0 0 55 78 1 6 0 0 0 79 52 1 0 0 0 0 79 57 1 0 0 0 0 53 80 1 1 0 0 0 57 80 1 1 0 0 0 38 81 1 6 0 0 0 39 82 1 1 0 0 0 40 83 1 6 0 0 0 41 84 1 6 0 0 0 42 85 1 1 0 0 0 43 86 1 6 0 0 0 45 87 1 1 0 0 0 46 88 1 1 0 0 0 47 89 1 1 0 0 0 48 90 1 6 0 0 0 91 49 1 0 0 0 0 50 92 1 6 0 0 0 51 93 1 1 0 0 0 94 52 1 0 0 0 0 53 95 1 1 0 0 0 54 96 1 6 0 0 0 55 97 1 1 0 0 0 M END > FDB023445 > foodb > [H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(N=C(O)CCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)C([H])(O)[C@@]2([H])O)[C@]1([H])O)C(O)=O > 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)/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49?,50+,51+,52?,53-,54+,55-,57-/m0/s1 > NURCPIMQAUMKKZ-CPHAZZHASA-N > C57H104N2O21 > 1153.4365 > 1152.7131584 > 23 > 184 > 130.84266422062348 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.79 > 5.964159821610913 > -4.60 > 1 > 3 > -1 > 5.349564611584274 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 291.91699999999986 > 43 > 0 > 2.89e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > FDB023445 > Ganglioside GM3 (d18:1/16:0) $$$$