LacCer(d18:1/24:0) Mrv1652306132000292D 70 71 0 0 0 0 999 V2000 -0.1480 0.3572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5663 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -0.3572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 -0.3572 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 2.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 0.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 2.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 3.2396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -0.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 -0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 0.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 -0.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 0.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 0.3588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9876 0.7699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9876 1.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 2.0031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4117 1.5921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4117 0.7699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5526 0.3588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8406 0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 1.5921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5526 2.0031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2647 1.5921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2647 0.7699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8626 0.7697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8626 1.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4331 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5755 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2896 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0038 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7179 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4320 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1461 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8603 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5744 0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 -1.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4175 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9881 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7022 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4164 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1305 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8446 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5587 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2729 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9870 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7011 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4152 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1294 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8435 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5576 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2717 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9858 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.7000 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 1 3 1 1 0 0 0 1 4 1 6 0 0 0 4 46 1 0 0 0 0 1 29 1 0 0 0 0 6 9 1 0 0 0 0 11 14 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 5 1 1 0 0 0 20 6 1 6 0 0 0 22 7 1 6 0 0 0 17 10 1 1 0 0 0 18 13 1 6 0 0 0 23 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 5 25 1 0 0 0 0 25 16 1 6 0 0 0 26 8 1 6 0 0 0 23 11 1 1 0 0 0 27 12 1 1 0 0 0 28 15 1 1 0 0 0 13 2 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 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 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 M END > CHEM040361 > chemdb > [H][C@@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)(NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C54H103NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h35,37,42-45,47-54,56-58,60-64H,3-34,36,38-41H2,1-2H3,(H,55,59)/b37-35+/t42-,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54-/m0/s1 > KDEYEEYMIPNKIJ-OGIIFMLESA-N > C54H103NO13 > 974.3945 > 973.742942387 > 13 > 171 > 120.56148458105247 > 0 > 9 > 0 > 0 > N-[(2S,3R,4E)-1-{[(2R,3R,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]tetracosanamide > 7.41 > 10.88023317233333 > -5.61 > 0 > 2 > 0 > 12.442514639800741 > 11.920303071106915 > -2.9813779338405872 > 227.85999999999996 > 267.4103 > 44 > 0 > 2.40e-03 g/l > N-[(2S,3R,4E)-1-{[(2R,3R,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]tetracosanamide > 0 > Lactosylceramide (d18:1/24:0) $$$$