Mrv0541 02031513032D 137142 0 0 0 0 999 V2000 6.4071 -0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1221 -0.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8095 -0.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5245 -0.8721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8095 0.3378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2395 -0.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 -1.7245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9543 -0.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6693 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3843 -0.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0992 -0.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8142 -0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5292 -0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2440 -0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9590 -0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6740 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3889 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1038 -0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8188 -0.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5337 -0.7621 0.0000 C 0 0 0 0 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4.7737 -7.0970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9406 -7.1127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2264 -6.7007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4747 -7.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 -7.5384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -7.9752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -5.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 -7.9366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 -8.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -9.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 -7.9495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -7.5367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9400 -7.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -7.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -8.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4648 -8.7364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2495 -9.1493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1550 -9.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -9.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3921 -8.7384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4023 -7.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -7.4501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -9.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -10.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 -9.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -9.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -10.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -11.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 -9.9871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -6.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -6.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -6.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -9.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5449 -9.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -9.9488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 -10.7649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1401 -10.7502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8544 -11.1632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4498 -11.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 -11.1642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9970 -10.7522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0072 -9.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7452 -9.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 -11.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2727 -12.0267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -11.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 -11.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 -12.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -13.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 -12.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2574 -8.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 -8.1222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -8.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -5.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2356 -0.3285 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 3 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 6 8 2 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 13 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 19 1 0 0 0 0 19 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 25 24 1 0 0 0 0 21 25 1 0 0 0 0 27 26 1 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 28 5 1 0 0 0 0 28 29 2 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 34 33 1 0 0 0 0 30 34 1 0 0 0 0 36 35 1 0 0 0 0 33 36 1 0 0 0 0 35 23 1 0 0 0 0 32 37 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 6 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 1 0 0 0 42 46 1 0 0 0 0 43 47 1 1 0 0 0 44 48 1 1 0 0 0 46 49 1 0 0 0 0 46 50 2 0 0 0 0 43 44 1 0 0 0 0 47 51 1 0 0 0 0 38 52 1 1 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 52 1 1 0 0 0 56 58 1 0 0 0 0 56 59 1 6 0 0 0 57 60 1 0 0 0 0 57 61 1 1 0 0 0 58 62 1 1 0 0 0 63 62 1 6 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 1 0 0 0 65 68 1 0 0 0 0 65 69 1 1 0 0 0 66 70 1 0 0 0 0 68 71 1 6 0 0 0 70 1 1 1 0 0 0 58 60 1 0 0 0 0 68 70 1 0 0 0 0 61 72 1 0 0 0 0 67 73 1 0 0 0 0 74 75 1 0 0 0 0 74 53 1 6 0 0 0 74 76 1 0 0 0 0 74 77 1 1 0 0 0 75 78 1 0 0 0 0 76 79 1 0 0 0 0 77 80 2 0 0 0 0 77 81 1 0 0 0 0 78 82 1 0 0 0 0 79 83 1 6 0 0 0 79 82 1 0 0 0 0 78 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 6 0 0 0 78 87 1 1 0 0 0 84 88 1 6 0 0 0 85 89 1 0 0 0 0 82 90 1 1 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 94 95 1 0 0 0 0 94 96 1 0 0 0 0 95 97 1 0 0 0 0 96 98 1 0 0 0 0 97 99 1 0 0 0 0 98100 1 6 0 0 0 98 99 1 0 0 0 0 97101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 97105 1 1 0 0 0 101106 1 6 0 0 0 102107 1 6 0 0 0 99108 1 1 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 109111 2 0 0 0 0 94112 1 1 0 0 0 94 86 1 6 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 115116 1 0 0 0 0 115117 1 0 0 0 0 116118 1 0 0 0 0 117119 1 0 0 0 0 118120 1 0 0 0 0 119121 1 6 0 0 0 119120 1 0 0 0 0 118122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 118126 1 1 0 0 0 122127 1 6 0 0 0 123128 1 6 0 0 0 120129 1 1 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 130132 2 0 0 0 0 115133 1 1 0 0 0 115107 1 6 0 0 0 133134 2 0 0 0 0 133135 1 0 0 0 0 89136 1 0 0 0 0 20137 1 0 0 0 0 M END > CHEBI:84653 > beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer(d18:1/16:0) > A sialotriaosylceramide consisting of the hexasaccharide β-GalNAc-(1→4)-[α-Neu5Ac-(2→8)-α-Neu5Ac-(2→8)-α-Neu5Ac-(2→3)]-β-Gal-(1→4)-β-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). > 3 > GT2-d18:1/16:0 > (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl (6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-6-[(1S,2R)-2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-b-L-threo-hex-2-ulopyranonosyl}oxy)-1,3-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranonosyl-(2->3)-[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1->4)]-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside > C87H151N5O42 > 1939.13810 > 1937.98336 > 0 > CCCCCCCCCCCCCCCC(=O)N[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(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)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(O)=O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C87H151N5O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(103)49(92-60(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-123-80-71(115)70(114)73(58(42-97)125-80)127-81-72(116)78(74(59(43-98)126-81)128-79-64(91-48(6)102)69(113)66(110)55(39-94)124-79)134-87(84(121)122)37-53(106)63(90-47(5)101)77(133-87)68(112)57(41-96)130-86(83(119)120)36-52(105)62(89-46(4)100)76(132-86)67(111)56(40-95)129-85(82(117)118)35-51(104)61(88-45(3)99)75(131-85)65(109)54(107)38-93/h31,33,49-59,61-81,93-98,103-107,109-116H,7-30,32,34-44H2,1-6H3,(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,108)(H,117,118)(H,119,120)(H,121,122)/b33-31+/t49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79-,80+,81-,85+,86+,87-/m0/s1 > VEQIRBNQLSOJBN-WQAKHMPDSA-N > LMSP0601AO01 $$$$