Mrv0541 02241202342D 88 90 0 0 1 0 999 V2000 6.2106 -13.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 -12.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -13.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -12.0295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3651 -11.6857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0378 -12.1633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7878 -11.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -10.9982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1924 -10.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4424 -10.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 -10.3867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8470 -9.5653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1515 -9.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -9.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5531 -9.1482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 -10.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6687 -11.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 -10.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0125 -12.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3130 -10.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -12.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3284 -7.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7471 -7.8924 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3409 -8.6105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7597 -9.3213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5846 -9.3140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9908 -8.5960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5721 -7.8852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9681 -8.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0712 -9.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 -8.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -7.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1456 -7.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9706 -7.2650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3819 -7.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2069 -7.9817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6206 -7.2679 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2094 -6.5527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3844 -6.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6231 -5.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4456 -7.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6181 -8.6969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7343 -6.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3422 -6.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0520 -5.8230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7710 -6.2275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4809 -5.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2000 -6.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9098 -5.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6289 -6.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3387 -5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0577 -6.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7675 -5.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4867 -6.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1965 -5.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9155 -6.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6254 -5.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3445 -6.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0542 -5.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7733 -6.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7802 -7.0525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0428 -4.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4832 -5.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1902 -4.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4757 -4.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7612 -4.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0468 -4.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3323 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6178 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9034 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1889 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4744 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7599 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0454 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3310 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6165 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9020 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1876 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4731 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7586 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0441 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3296 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6151 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9007 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1862 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4717 -4.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7573 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7573 -3.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 1 0 0 0 8 20 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 6 0 0 0 12 13 1 0 0 0 0 12 15 1 1 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 23 22 1 1 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 1 0 0 0 25 26 1 0 0 0 0 25 20 1 1 0 0 0 26 27 1 0 0 0 0 26 30 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 34 33 1 1 0 0 0 33 43 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 29 1 6 0 0 0 36 37 1 0 0 0 0 36 42 1 1 0 0 0 37 38 1 0 0 0 0 37 41 1 6 0 0 0 38 39 1 0 0 0 0 38 40 1 1 0 0 0 44 40 1 0 0 0 0 45 44 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 46 61 1 1 0 0 0 45 62 1 6 0 0 0 63 60 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 62 1 0 0 0 0 87 88 2 0 0 0 0 M END > BMDB0011924 > bmdb > CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC > InChI=1S/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,46-51,53-63,68-70,72-74,76-80H,4-17,20-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b19-18-/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60?,61-,62+,63-,65-/m0/s1 > YMCDOXNQLVDSQL-NEEOLJHUSA-N > C65H120N2O21 > 1265.6491 > 1264.838358912 > 21 > 148.52502103816198 > 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)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 4.96 > 8.322091765666666 > -4.98 > 1 > 3 > -1 > 11.867964923722 > 2.8378647826459593 > -3.5170531529252926 > 373.40999999999997 > 327.8355999999999 > 51 > 0 > 1.32e-02 g/l > (2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0011924 > Ganglioside GM3 (d18:0/24:1(15Z)) $$$$