HMDB04889.mol Mrv0541 02231220042D 76 78 0 0 0 0 999 V2000 -2.5109 5.7624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2234 6.1738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9375 5.7615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9375 4.9334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2177 4.5178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4972 4.9337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 3.6969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4937 3.2850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4937 2.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7762 2.0346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0509 2.4533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0509 3.2856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 2.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 2.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 4.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 3.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 6.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 6.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 6.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6445 4.5252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 1.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 0.8190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3774 0.0090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1048 -0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -3.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 -4.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 -4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -5.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -4.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 -5.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 -5.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 -4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1778 -5.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 1.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 -1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 -2.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 -3.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -4.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -4.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -5.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -6.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -6.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -7.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3872 -7.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3872 -8.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 -9.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 -9.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 1.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -0.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 4.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 5.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 7.3974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3927 8.2315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6682 8.6497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9432 8.2312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9432 7.4118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6670 6.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1017 6.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1017 6.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1008 8.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6682 9.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 8.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 9.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 9.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 9.8910 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 7 8 1 0 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 7 1 0 0 0 0 11 13 1 1 0 0 0 9 14 1 1 0 0 0 7 15 1 1 0 0 0 5 16 1 1 0 0 0 1 17 1 1 0 0 0 2 18 1 1 0 0 0 3 19 1 1 0 0 0 8 16 1 6 0 0 0 4 20 1 6 0 0 0 10 21 1 6 0 0 0 22 13 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 2 0 0 0 0 27 26 1 0 0 0 0 28 27 1 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 23 40 1 6 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 45 44 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 50 49 2 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 57 56 1 0 0 0 0 58 57 1 0 0 0 0 41 59 2 0 0 0 0 24 60 1 1 0 0 0 49 48 1 0 0 0 0 15 61 1 0 0 0 0 17 62 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 63 1 0 0 0 0 67 18 1 6 0 0 0 63 69 1 6 0 0 0 69 70 1 0 0 0 0 64 71 1 6 0 0 0 65 72 1 6 0 0 0 66 73 1 1 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 2 0 0 0 0 M END > BMDB0004889 > bmdb > CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC\C=C/CCCCCCCC > InChI=1S/C56H102N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h18-19,30,32,39-43,45-56,59-61,63,65-70H,4-17,20-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b19-18-,32-30+/t39-,40+,41+,42+,43+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54-,55+,56-/m0/s1 > SUEZBAAUECMPJR-MQILXBOASA-N > C56H102N2O18 > 1091.4117 > 1090.71276447 > 18 > 124.79741598349509 > 0 > 12 > 0 > 0 > (9Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide > 5.00 > 5.792028686333334 > -4.80 > 1 > 3 > 0 > 12.14992760483117 > 11.703154412530203 > -3.5178949266128177 > 315.87999999999994 > 284.43550000000005 > 41 > 0 > 1.71e-02 g/l > (9Z)-N-[(2S,3R,4E)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide > 0 > BMDB0004889 > Ganglioside GA2 (d18:1/9Z-18:1) > Asialo GM2; Bissulfogangliotetraosylceramide; G(A2) Ganglioside; GA2; GA2 Ganglioside; GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; Ganglio-N-triaosylceramide; Gangliotriosylceramide; Glycolipid G $$$$