Mrv0541 02231220002D 88 90 0 0 1 0 999 V2000 13.0108 -11.2379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5617 -11.8596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2916 -12.6401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4813 -12.8032 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9369 -12.1818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2016 -11.3997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9314 -13.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5739 -14.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1195 -14.6610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8559 -15.4439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4013 -16.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1377 -16.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3277 -17.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0645 -17.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6100 -18.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3462 -19.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8917 -19.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6280 -20.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1735 -21.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9097 -21.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4553 -22.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1915 -23.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7369 -24.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4733 -24.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0187 -25.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9319 -14.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4730 -15.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2035 -15.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6466 -16.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4182 -17.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8580 -17.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6330 -18.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0725 -18.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8476 -19.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2873 -19.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0624 -20.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5020 -21.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2771 -21.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7168 -22.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4917 -22.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9315 -23.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5960 -23.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0358 -23.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2835 -14.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4474 -8.4336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6380 -8.5962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3742 -9.3785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9194 -9.9980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7326 -9.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9929 -9.0532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6809 -5.9139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9561 -5.5185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2514 -5.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2710 -6.7737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9799 -7.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7009 -6.7392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1304 -12.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2751 -10.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6623 -10.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8023 -8.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4481 -7.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9298 -7.7931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4551 -6.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4257 -7.1346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9928 -5.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7109 -4.6954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4362 -7.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5707 -9.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1306 -6.7048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8551 -7.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5633 -6.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4435 -9.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3656 -4.6585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8542 -4.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6430 -4.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1169 -5.8848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1602 -5.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1720 -7.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0500 -15.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0914 -10.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2722 -13.6027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8108 -24.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2505 -24.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0255 -25.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4651 -26.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2402 -26.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6799 -27.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4549 -27.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 3 7 1 1 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 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 9 26 1 6 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 2 0 0 0 0 43 42 1 0 0 0 0 13 12 1 0 0 0 0 36 37 1 0 0 0 0 27 44 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 45 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 56 55 1 1 0 0 0 56 51 1 0 0 0 0 5 57 1 1 0 0 0 1 58 1 1 0 0 0 48 59 1 1 0 0 0 50 60 1 1 0 0 0 45 61 1 1 0 0 0 46 62 1 1 0 0 0 54 63 1 1 0 0 0 56 64 1 0 0 0 0 51 65 1 1 0 0 0 52 66 1 6 0 0 0 64 67 1 1 0 0 0 54 62 1 6 0 0 0 47 68 1 6 0 0 0 6 59 1 6 0 0 0 64 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 60 72 1 0 0 0 0 65 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 2 0 0 0 0 69 76 1 6 0 0 0 63 77 2 0 0 0 0 63 78 1 0 0 0 0 10 79 1 1 0 0 0 58 80 1 0 0 0 0 4 81 1 6 0 0 0 43 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 88 1 0 0 0 0 42 41 1 0 0 0 0 M END > BMDB0004848 > bmdb > CCCCCCCCCCCCC\C=C/[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@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCC\C=C/CCCCCCCCC > InChI=1S/C65H118N2O21/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/h19-20,36,38,46-51,53-63,68-70,72-74,76-80H,4-18,21-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b20-19-,38-36-/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60-,61-,62+,63-,65-/m0/s1 > BGMMKNTYKZAIDF-DJCHRBTISA-N > C65H118N2O21 > 1263.6332 > 1262.822708848 > 21 > 146.6880778984152 > 0 > 14 > 0 > 0 > (2S,4S,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(14Z)-tetracos-14-enamido]octadec-4-en-1-yl]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 > 5.02 > 8.116077569000002 > -5.02 > 1 > 3 > -1 > 11.86644871366673 > 2.8378647826445436 > -3.6326129507222547 > 373.41 > 328.7981999999999 > 50 > 0 > 1.21e-02 g/l > (2S,4S,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4Z)-3-hydroxy-2-[(14Z)-tetracos-14-enamido]octadec-4-en-1-yl]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 > BMDB0004848 > Ganglioside GM3 (d18:1/24:1(15Z)) > (N-Acetylneuraminyl)-D-galactosyl-D-glucosylceramide; (N-Acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide; alpha-N-Acetylneuraminyl-2,3-beta-delta-galactosyl-1,4-beta-delta-glucosylceramide; Ganglioside GM3; Ganglioside M3; GLac1; GM3; Hematoside; N-Acetylneuraminyl-2,3-alpha-D-galactosyl-1,4-beta-D-glucosylceramide; N-Acetylneuraminyl-2,3-alpha-delta-galactosyl-1,4-beta-delta-glucosylceramide; Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer; Neu5Ac-alpha2->3Gal-beta1->4Glc-beta1->1'Cer(d18:1/24:1; Sialosyllactosylceramide $$$$