Mrv1652310011601112D 84 85 0 0 1 0 999 V2000 16.4328 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1551 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4406 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7261 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0117 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.4380 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8657 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.7235 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2946 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.5801 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2946 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2946 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2946 6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0091 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.0091 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2946 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0091 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 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 26 25 1 0 0 0 0 27 16 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 2 0 0 0 0 40 38 1 0 0 0 0 44 43 1 0 0 0 0 45 39 1 0 0 0 0 45 44 1 0 0 0 0 46 41 1 6 0 0 0 47 42 1 1 0 0 0 48 40 1 0 0 0 0 49 46 1 0 0 0 0 50 49 1 0 0 0 0 52 50 1 0 0 0 0 53 51 1 0 0 0 0 54 47 1 0 0 0 0 54 51 1 0 0 0 0 55 53 1 0 0 0 0 56 52 1 0 0 0 0 44 57 1 6 0 0 0 57 48 2 0 0 0 0 58 41 1 0 0 0 0 59 42 1 0 0 0 0 45 60 1 1 0 0 0 48 61 1 4 0 0 0 49 62 1 6 0 0 0 50 63 1 6 0 0 0 51 64 1 1 0 0 0 52 65 1 6 0 0 0 53 66 1 1 0 0 0 67 43 1 0 0 0 0 55 67 1 1 0 0 0 68 46 1 0 0 0 0 68 56 1 0 0 0 0 69 47 1 0 0 0 0 69 55 1 0 0 0 0 54 70 1 1 0 0 0 56 70 1 6 0 0 0 71 37 1 0 0 0 0 72 39 1 0 0 0 0 44 73 1 6 0 0 0 45 74 1 6 0 0 0 46 75 1 1 0 0 0 47 76 1 6 0 0 0 49 77 1 1 0 0 0 50 78 1 1 0 0 0 51 79 1 6 0 0 0 52 80 1 6 0 0 0 53 81 1 6 0 0 0 54 82 1 1 0 0 0 55 83 1 6 0 0 0 56 84 1 1 0 0 0 M END > BMDB0004874 > bmdb > [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC > InChI=1S/C56H107NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(61)57-44(45(60)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)43-67-55-53(66)51(64)54(47(42-59)69-55)70-56-52(65)50(63)49(62)46(41-58)68-56/h37,39,44-47,49-56,58-60,62-66H,3-36,38,40-43H2,1-2H3,(H,57,61)/b39-37+/t44-,45+,46+,47+,49-,50-,51+,52+,53-,54+,55+,56-/m0/s1 > IQRQEGPSHLXODZ-XXWTZTEESA-N > C56H107NO13 > 1002.466 > 1001.774242509 > 14 > 177 > 124.47105893268773 > 0 > 9 > 0 > 0 > N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanimidic acid > 7.73 > 12.58897462933333 > -5.61 > 0 > 2 > 0 > 11.939338000391112 > 5.8112932365856915 > 2.59996375782802 > 231.34999999999994 > 277.1339999999999 > 46 > 0 > 2.44e-03 g/l > N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanimidic acid > 0 > BMDB0004874 > Lactosylceramide (d18:1/26:0) > 1-O-(4-O-b-D-galactopyranosyl-b-D-glucopyranosyl)-Ceramide; 1-O-(4-O-beta-D-Galactopyranosyl-beta-glucopyranosyl)ceramide; 1-O-(4-O-beta-delta-galactopyranosyl-beta-delta-glucopyranosyl)-Ceramide; 1-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide; 1ylce-O-(4-O-beta-delta-Galactopyranosyl-beta-glucopyranosyl)ceramide; Beta-D-Galactosyl-1,4-beta-D-Glucosylceramide; beta-delta-Galactosyl-1,4-beta-delta-glucoceramide; Beta-delta-Galactosyl-1,4-beta-delta-Glucosylceramide; CDH; CDw17 antigen; Cytolipin H; D-Galactosyl-1,4-beta-D-glucosylceramide; delta-Galactosyl-1,4-beta-delta-glucosylceramide; Gal-beta1->4Glc-beta1->1'Cer; LacCer; LacCer(d18:1/26:0); Lactosyl ceramide (d18:1/26:0); Lactosyl-N-acylsphingosine; Lactosylceramide; N-Lignoceryl sphingosyl lactoside $$$$