Mrv1652310011600512D 97101 0 0 1 0 999 V2000 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1447 4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1447 5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4302 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2868 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 0 0 0 11 2 1 1 0 0 0 12 3 1 4 0 0 0 13 4 1 0 0 0 0 13 5 1 6 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 4 1 0 0 0 0 17 8 1 1 0 0 0 18 9 1 1 0 0 0 20 10 1 0 0 0 0 21 11 1 0 0 0 0 22 17 1 0 0 0 0 23 16 1 0 0 0 0 24 18 1 0 0 0 0 25 20 1 0 0 0 0 26 21 1 0 0 0 0 27 22 1 0 0 0 0 28 25 1 0 0 0 0 29 26 1 0 0 0 0 30 27 1 0 0 0 0 31 13 1 0 0 0 0 32 14 1 0 0 0 0 33 15 1 0 0 0 0 33 32 1 0 0 0 0 34 19 1 0 0 0 0 34 24 1 0 0 0 0 35 23 1 0 0 0 0 35 31 1 0 0 0 0 36 19 1 0 0 0 0 37 28 1 0 0 0 0 38 29 1 0 0 0 0 39 30 1 0 0 0 0 40 12 2 0 0 0 0 19 40 1 6 0 0 0 41 5 1 0 0 0 0 42 6 1 0 0 0 0 43 7 2 0 0 0 0 44 8 1 0 0 0 0 45 9 1 0 0 0 0 46 12 1 0 0 0 0 47 14 1 0 0 0 0 15 48 1 6 0 0 0 20 49 1 1 0 0 0 21 50 1 1 0 0 0 22 51 1 6 0 0 0 23 52 1 1 0 0 0 24 53 1 6 0 0 0 25 54 1 6 0 0 0 26 55 1 1 0 0 0 27 56 1 6 0 0 0 28 57 1 6 0 0 0 29 58 1 1 0 0 0 30 59 1 6 0 0 0 60 10 1 0 0 0 0 60 37 1 0 0 0 0 61 11 1 0 0 0 0 61 38 1 0 0 0 0 16 62 1 6 0 0 0 32 62 1 6 0 0 0 63 18 1 0 0 0 0 63 36 1 0 0 0 0 64 17 1 0 0 0 0 64 39 1 0 0 0 0 31 65 1 6 0 0 0 65 37 1 0 0 0 0 33 66 1 6 0 0 0 38 66 1 6 0 0 0 34 67 1 6 0 0 0 39 67 1 1 0 0 0 35 68 1 1 0 0 0 36 68 1 1 0 0 0 10 69 1 6 0 0 0 11 70 1 6 0 0 0 13 71 1 1 0 0 0 72 14 1 0 0 0 0 15 73 1 6 0 0 0 16 74 1 1 0 0 0 17 75 1 6 0 0 0 18 76 1 6 0 0 0 19 77 1 1 0 0 0 20 78 1 6 0 0 0 21 79 1 6 0 0 0 22 80 1 1 0 0 0 23 81 1 6 0 0 0 24 82 1 1 0 0 0 25 83 1 6 0 0 0 26 84 1 6 0 0 0 27 85 1 6 0 0 0 28 86 1 1 0 0 0 29 87 1 1 0 0 0 30 88 1 1 0 0 0 31 89 1 1 0 0 0 32 90 1 6 0 0 0 33 91 1 6 0 0 0 34 92 1 6 0 0 0 35 93 1 1 0 0 0 36 94 1 6 0 0 0 95 37 1 0 0 0 0 38 96 1 1 0 0 0 39 97 1 6 0 0 0 M END > BMDB0002150 > bmdb > [H]C(O)(CO)[C@@]([H])(O[C@]1([H])C[C@]([H])(CO)[C@]([H])(OC2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])N=C(C)O)[C@@]1([H])O)[C@]([H])(O[C@]1([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]1([H])O)[C@@]([H])(O)C=O > InChI=1S/C39H67NO28/c1-10-20(49)25(54)28(57)37(60-10)65-31-13(5-41)4-16(62-32(14(47)6-42)33(15(48)7-43)66-38-29(58)26(55)21(50)11(2)61-38)23(52)35(31)68-36-19(40-12(3)46)34(24(53)18(9-45)63-36)67-39-30(59)27(56)22(51)17(8-44)64-39/h7,10-11,13-39,41-42,44-45,47-59H,4-6,8-9H2,1-3H3,(H,40,46)/t10-,11-,13+,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-/m0/s1 > RNJJNIREQYKQIV-FMNJGBODSA-N > C39H67NO28 > 997.944 > 997.384960521 > 29 > 135 > 94.94595610052511 > 0 > 18 > 0 > 0 > N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid > -2.39 > -9.838777128 > -0.64 > 1 > 5 > 0 > 11.72180168027306 > 5.498635476892442 > -3.676504344105288 > 476.6400000000002 > 211.68580000000017 > 19 > 0 > 2.28e+02 g/l > N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid > 0 > BMDB0002150 > O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose > O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->4)-O-[O-b-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)]-b-D-galactopyranosyl-(1->4)]-D-Glucose; O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-D-Glucose; O-6-deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-delta-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-beta-delta-galactopyranosyl-(1->4)]-delta-Glucose $$$$