Mrv0541 06301311392D 78 82 0 0 0 0 999 V2000 -0.2007 4.5136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2007 3.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 3.2761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2282 3.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 4.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5137 4.9261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5137 2.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 2.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 1.2136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9427 0.8011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6571 1.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 2.0386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9427 2.4511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0252 3.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3716 2.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 2.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 4.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 -0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -0.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2257 -0.4445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2257 -1.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -1.6820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2032 -1.2695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9177 -1.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -1.2695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3466 -1.6820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0611 -1.2695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0611 -0.4445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3466 -0.0320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6321 -0.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 -1.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 1.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 4.1011 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6297 4.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3442 4.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 4.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 5.3386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 3.2761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 -2.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 -0.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 -0.4445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3692 -0.0320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0836 -0.4445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0836 -1.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -1.6820 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6547 -1.2695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9402 -1.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -2.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 0.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5126 -0.4445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 -2.9271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0441 -3.7517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7946 -2.5358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4966 -2.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7461 -4.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 -4.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -3.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 -1.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 -3.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 0.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 2.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5989 1.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 5.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 5.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2008 6.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 6.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 -2.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 -1.7532 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 3 7 1 1 0 0 0 7 8 1 1 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 8 1 0 0 0 0 13 14 1 1 0 0 0 12 15 1 1 0 0 0 15 16 1 0 0 0 0 5 17 1 1 0 0 0 10 18 1 1 0 0 0 18 19 1 1 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 24 25 1 6 0 0 0 26 25 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 26 1 0 0 0 0 29 32 1 1 0 0 0 28 33 1 1 0 0 0 27 34 1 6 0 0 0 9 35 1 6 0 0 0 1 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 1 0 0 0 36 41 1 6 0 0 0 23 42 1 1 0 0 0 42 43 1 0 0 0 0 21 44 1 1 0 0 0 45 44 1 6 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 50 51 1 1 0 0 0 47 52 1 6 0 0 0 49 53 1 6 0 0 0 46 54 1 6 0 0 0 52 55 1 0 0 0 0 56 53 1 6 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 57 60 1 1 0 0 0 57 61 1 0 0 0 0 61 62 1 0 0 0 0 58 63 1 1 0 0 0 59 64 1 1 0 0 0 30 65 1 1 0 0 0 20 66 1 6 0 0 0 3 70 1 6 0 0 0 6 73 1 6 0 0 0 59 77 1 0 0 0 0 66 68 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 73 75 1 0 0 0 0 74 75 2 0 0 0 0 75 76 1 0 0 0 0 77 78 2 0 0 0 0 M STY 5 1 SUP 2 SUP 3 SUP 4 SUP 5 SUP M SAL 1 1 65 M SBL 1 1 69 M SMT 1 Me M SAP 1 1 65 30 1 M SCL 1 CXN M SDS EXP 1 1 M SAL 2 4 66 67 68 69 M SBL 2 1 70 M SMT 2 NHAc M SAP 2 1 66 20 1 M SCL 2 CXN M SDS EXP 1 2 M SAL 3 3 70 71 72 M SBL 3 1 71 M SMT 3 CO2H M SAP 3 1 70 3 1 M SCL 3 CXN M SDS EXP 1 3 M SAL 4 4 73 74 75 76 M SBL 4 1 72 M SMT 4 NHAc M SAP 4 1 73 6 1 M SCL 4 CXN M SDS EXP 1 4 M SAL 5 2 77 78 M SBL 5 1 73 M SMT 5 CHO M SAP 5 1 77 59 1 M SCL 5 CXN M SDS EXP 1 5 M END > FDB023998 > foodb > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]3O)[C@H](NC(C)=O)C2O[C@@H]2O[C@H](CO)[C@H](O)C(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](O)[C@@H]1O > InChI=1S/C43H72N2O33/c1-11-23(58)28(63)29(64)39(69-11)74-33-20(10-51)72-38(76-36-26(61)18(8-49)70-40(30(36)65)73-32(17(57)7-48)24(59)15(55)5-46)22(45-13(3)53)35(33)75-41-31(66)37(27(62)19(9-50)71-41)78-43(42(67)68)4-14(54)21(44-12(2)52)34(77-43)25(60)16(56)6-47/h5,11,14-41,47-51,54-66H,4,6-10H2,1-3H3,(H,44,52)(H,45,53)(H,67,68)/t11-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35?,36-,37?,38-,39-,40-,41-,43-/m0/s1 > DBXMZPZIFJCVQO-RKVJIPOWSA-N > C43H72N2O33 > 1145.0254 > 1144.40173284 > 33 > 107.44650122407434 > 0 > 21 > 0 > 0 > (2S,4S,5R,6R)-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-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 > -2.40 > -12.295062319333331 > -0.92 > 1 > 5 > -1 > 11.399700466335593 > 2.8704197942662693 > -3.8894382594559263 > 569.0100000000002 > 236.82770000000008 > 24 > 0 > 1.38e+02 g/l > (2S,4S,5R,6R)-2-{[(2R,3R,5S,6R)-2-{[(2S,3R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-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 > FDB023998 > Sialyl Lewis(a) pentasaccharide $$$$