Mrv0541 02231220032D 69 70 0 0 1 0 999 V2000 6.4995 -9.0006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4995 -9.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -8.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -10.2381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0705 -9.0006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0705 -9.8256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5284 -10.8264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5284 -11.6514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8139 -10.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -12.0639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0994 -10.8264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0994 -11.6514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7903 -12.7758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -12.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -10.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 -10.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -12.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -10.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 -10.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 -8.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -8.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 -8.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0274 -10.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6774 -9.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3967 -8.7142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1063 -9.1351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8255 -8.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5351 -9.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2543 -8.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9640 -9.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6832 -8.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3928 -9.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1120 -8.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8217 -9.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5409 -8.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2505 -9.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9697 -8.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6793 -9.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3986 -8.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1082 -9.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0965 -9.9600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4064 -7.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1257 -7.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1354 -6.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8353 -7.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5546 -7.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2641 -7.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9834 -7.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6930 -7.9396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4123 -7.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1218 -7.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8411 -7.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5507 -7.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2699 -7.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9795 -7.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6988 -7.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4084 -8.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8274 -8.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1277 -7.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8351 -8.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5564 -7.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2638 -8.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9852 -7.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6926 -8.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4140 -7.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1213 -8.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8427 -7.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5501 -8.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2715 -7.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 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 6 5 1 0 0 0 0 8 7 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 12 11 1 0 0 0 0 10 13 1 1 0 0 0 12 14 1 1 0 0 0 11 15 1 1 0 0 0 16 15 1 0 0 0 0 8 17 1 6 0 0 0 7 18 1 1 0 0 0 6 18 1 6 0 0 0 4 19 1 1 0 0 0 1 20 1 1 0 0 0 5 21 1 1 0 0 0 22 21 1 0 0 0 0 23 2 1 6 0 0 0 24 20 1 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 26 41 1 1 0 0 0 25 42 1 6 0 0 0 44 43 2 0 0 0 0 42 43 1 0 0 0 0 45 43 1 0 0 0 0 46 45 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 56 55 1 0 0 0 0 56 57 1 0 0 0 0 58 40 1 0 0 0 0 59 57 1 0 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 61 1 0 0 0 0 63 62 1 0 0 0 0 64 63 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 66 1 0 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 M END > CHEM035750 > chemdb > CCCCCCCCCCCCCCCCCCCCCCCCC(=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](O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC > InChI=1S/C55H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-47(60)56-43(44(59)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)42-66-54-52(65)50(63)53(46(41-58)68-54)69-55-51(64)49(62)48(61)45(40-57)67-55/h36,38,43-46,48-55,57-59,61-65H,3-35,37,39-42H2,1-2H3,(H,56,60)/b38-36+/t43-,44+,45+,46+,48-,49-,50+,51+,52?,53+,54+,55-/m0/s1 > WPIHMWBQRSAMDE-MYSVSWCJSA-N > C55H105NO13 > 988.4211 > 987.758592451 > 13 > 122.72239188598769 > 0 > 9 > 0 > 0 > N-[(2S,3R,4E)-1-{[(2R,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]pentacosanamide > 7.55 > 11.324801837333332 > -5.72 > 0 > 2 > 0 > 12.442514639800741 > 11.920303071106915 > -2.9813779338405872 > 227.85999999999996 > 272.0113 > 45 > 0 > 1.88e-03 g/l > N-[(2S,3R,4E)-1-{[(2R,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]pentacosanamide > 0 > Lactosylceramide (d18:1/25:0) $$$$