Mrv1572004261621272D 103105 0 0 1 0 999 V2000 26.4354 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6039 16.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7591 16.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5699 14.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3217 15.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4328 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9467 16.1637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1002 13.8380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1473 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5762 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6645 15.3885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9126 13.9812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2894 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7184 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4328 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1948 14.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4328 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7184 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8197 16.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 15.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8520 15.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7574 14.3267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5093 15.7339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4164 16.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8180 13.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4429 13.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5376 17.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6322 16.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 14.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1342 16.0205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3823 14.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4770 15.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7301 13.8704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5859 14.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4083 13.9596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5914 13.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 13.6125 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 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 18 1 0 0 0 0 20 17 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 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 2 0 0 0 0 33 31 1 0 0 0 0 39 3 1 4 0 0 0 40 38 1 0 0 0 0 41 32 1 0 0 0 0 41 40 1 0 0 0 0 42 34 1 0 0 0 0 43 35 1 0 0 0 0 44 36 1 1 0 0 0 45 37 1 1 0 0 0 46 33 1 0 0 0 0 47 42 1 0 0 0 0 48 43 1 0 0 0 0 49 44 1 0 0 0 0 51 50 1 0 0 0 0 53 45 1 0 0 0 0 53 50 1 0 0 0 0 54 47 1 0 0 0 0 54 48 1 0 0 0 0 55 49 1 0 0 0 0 55 52 1 0 0 0 0 56 51 1 0 0 0 0 57 52 1 0 0 0 0 59 34 1 0 0 0 0 59 58 1 6 0 0 0 60 39 2 0 0 0 0 47 60 1 1 0 0 0 40 61 1 1 0 0 0 61 46 2 0 0 0 0 62 35 1 0 0 0 0 63 36 1 0 0 0 0 64 37 1 0 0 0 0 65 39 1 0 0 0 0 41 66 1 6 0 0 0 42 67 1 1 0 0 0 43 68 1 1 0 0 0 46 69 1 4 0 0 0 48 70 1 6 0 0 0 49 71 1 6 0 0 0 50 72 1 1 0 0 0 51 73 1 6 0 0 0 52 74 1 1 0 0 0 75 58 2 0 0 0 0 76 58 1 0 0 0 0 77 38 1 0 0 0 0 56 77 1 1 0 0 0 78 44 1 0 0 0 0 78 57 1 0 0 0 0 79 45 1 0 0 0 0 79 56 1 0 0 0 0 53 80 1 1 0 0 0 57 80 1 6 0 0 0 81 54 1 0 0 0 0 81 59 1 0 0 0 0 55 82 1 1 0 0 0 59 82 1 1 0 0 0 83 14 1 0 0 0 0 84 16 1 0 0 0 0 85 30 1 0 0 0 0 86 32 1 0 0 0 0 40 87 1 1 0 0 0 41 88 1 6 0 0 0 42 89 1 6 0 0 0 43 90 1 1 0 0 0 44 91 1 1 0 0 0 45 92 1 6 0 0 0 47 93 1 1 0 0 0 48 94 1 1 0 0 0 49 95 1 1 0 0 0 50 96 1 6 0 0 0 51 97 1 1 0 0 0 52 98 1 6 0 0 0 53 99 1 1 0 0 0 100 54 1 0 0 0 0 55101 1 1 0 0 0 56102 1 6 0 0 0 57103 1 1 0 0 0 M END > CHEM040596 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C59H106N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h14,16,30,32,40-45,47-57,62-64,66-68,70-74H,4-13,15,17-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b16-14+,32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54?,55-,56+,57-,59-/m0/s1 > JSZYPYTXNLIPMV-OWXCMSQASA-N > C59H106N2O21 > 1179.49 > 1178.728808441 > 23 > 188 > 134.0523179065657 > 0 > 14 > 0 > 0 > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]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 > 4.15 > 6.491375494944246 > -4.71 > 1 > 3 > -1 > 5.349564611584273 > 3.0638042350267387 > 2.50895711689865 > 380.3900000000001 > 302.23559999999975 > 44 > 0 > 2.29e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]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 > Ganglioside GM3 (d18:1/18:1(11Z)) $$$$