Mrv0541 02231220132D 96 99 0 0 1 0 999 V2000 15.3354 -10.0509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5969 -9.6777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9057 -10.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9518 -10.9609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6959 -11.3370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3934 -10.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6436 -8.2970 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5960 -7.4938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8712 -7.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1954 -7.5693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2417 -8.4024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9686 -8.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7285 -4.8874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3944 -4.4578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1099 -4.8196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1544 -5.6211 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4478 -6.0830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.7301 -5.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6136 -5.2268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7992 -5.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4519 -4.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9262 -3.7117 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7479 -3.7848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0956 -4.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4936 -6.9068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5511 -8.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7917 -5.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3798 -8.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0226 -9.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7416 -12.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1694 -9.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9923 -4.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3485 -3.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8004 -4.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3733 -6.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5784 -2.9635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6302 -4.3136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1558 -4.9886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3341 -4.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8598 -5.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5033 -5.7370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2613 -11.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4591 -7.1971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8907 -5.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2219 -3.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2828 -3.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9511 -3.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0729 -8.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7588 -9.9668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5811 -5.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3174 -5.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5355 -4.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9416 -6.6290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5712 -6.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0526 -2.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7050 -1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8743 -2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0511 -12.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0969 -13.4360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4064 -13.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4522 -14.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7618 -15.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8074 -15.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1169 -16.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1627 -17.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4722 -17.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5180 -18.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8274 -18.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0912 -18.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4008 -19.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6644 -18.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6186 -17.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 -17.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8367 -16.6758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1004 -16.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8332 -13.8082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8790 -14.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6153 -15.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6153 -15.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9007 -16.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9007 -17.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1862 -17.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1862 -18.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4717 -18.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4717 -19.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7573 -19.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0428 -19.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3282 -19.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6139 -19.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8993 -19.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1848 -19.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4704 -19.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7559 -19.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 -19.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6701 -13.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1884 -15.0836 0.0000 O 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 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 17 25 1 6 0 0 0 8 25 1 1 0 0 0 11 26 1 1 0 0 0 2 26 1 6 0 0 0 19 27 1 1 0 0 0 9 27 1 1 0 0 0 7 28 1 1 0 0 0 1 29 1 1 0 0 0 5 30 1 1 0 0 0 3 31 1 1 0 0 0 13 32 1 6 0 0 0 14 33 1 6 0 0 0 15 34 1 6 0 0 0 19 35 1 6 0 0 0 22 36 1 6 0 0 0 21 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 6 0 0 0 4 42 1 6 0 0 0 10 43 1 6 0 0 0 16 44 1 1 0 0 0 23 45 1 1 0 0 0 37 46 1 1 0 0 0 32 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 44 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 35 53 1 0 0 0 0 35 54 2 0 0 0 0 36 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 58 30 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 2 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 59 76 1 6 0 0 0 77 76 1 0 0 0 0 78 77 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 82 81 1 0 0 0 0 83 82 1 0 0 0 0 84 83 1 0 0 0 0 86 85 2 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 94 93 1 0 0 0 0 60 95 1 1 0 0 0 77 96 2 0 0 0 0 85 84 1 0 0 0 0 M END > BMDB0004937 > 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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@]3(CC([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)O3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC > InChI=1S/C67H119N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(79)70-44(45(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(84)56(83)59(48(38-73)91-64)93-65-58(85)61(60(49(39-74)92-65)94-63-52(69-42(4)76)55(82)54(81)47(37-72)90-63)95-67(66(87)88)35-43(53(80)46(78)36-71)51(62(86)96-67)68-41(3)75/h19-20,31,33,43-49,51-65,71-74,77-78,80-86H,5-18,21-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,79)(H,87,88)/b20-19-,33-31+/t43?,44-,45+,46+,47+,48+,49+,51-,52+,53-,54-,55+,56+,57+,58+,59+,60-,61+,62-,63-,64+,65-,67-/m0/s1 > NHBOQDRLDGHTFT-SIWVGYHTSA-N > C67H119N3O26 > 1382.6663 > 1381.808180995 > 26 > 152.63735637462503 > 0 > 17 > 0 > 0 > (2S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 2.93 > 3.334409441666664 > -4.27 > 1 > 4 > -1 > 11.397658069713016 > 2.802270917354062 > -3.634043345669239 > 461.43000000000006 > 345.28180000000003 > 48 > 0 > 7.43e-02 g/l > (2S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > BMDB0004937 > Ganglioside GM2 (d18:1/9Z-18:1) > GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer; Ganglioside GM2; GM2; II3NeuAcGgOse3Cer; N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine; N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide; N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-1,4-beta-delta-glucosyl-N-acylsphingosine; N-Acetyl-delta-galactosaminyl-(N-acetylneuraminyl)-delta-galactosyl-delta-glucosylceramide; N-acetyl-Ganglioside GM2; N-Acetylganglioside GM2; NeuAc-GM2; Tay-Sachs ganglioside $$$$