Mrv0541 02231220062D 87 90 0 0 1 0 999 V2000 11.6310 -4.8164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6310 -3.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9165 -3.5789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2021 -3.9914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2021 -4.8164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9165 -5.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7731 -7.2914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7731 -6.4664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4877 -6.0538 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2021 -6.4664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2021 -7.2914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4877 -7.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6585 -8.9122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9165 -8.5286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2302 -8.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2635 -9.7944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9942 -10.1779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6863 -9.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7198 -12.2401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7171 -11.4200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4343 -11.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1488 -11.4151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1488 -12.2401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4343 -12.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3455 -5.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3455 -3.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9165 -2.7539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 -5.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 -6.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 -7.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9165 -7.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3728 -8.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5158 -8.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9942 -11.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0053 -12.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4343 -10.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -12.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -11.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -10.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9165 -6.0538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 -3.5789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6310 -6.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3455 -6.0538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6310 -7.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0600 -4.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1709 -7.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3728 -7.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2910 -12.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8632 -13.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5777 -13.8901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2921 -13.4777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0066 -13.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7211 -13.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4356 -13.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 -13.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 -12.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -12.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -11.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5790 -11.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5790 -10.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 -9.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 -8.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 -8.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 -7.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7223 -7.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7223 -6.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5777 -14.7151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2921 -15.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0066 -14.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7211 -15.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7211 -15.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4356 -16.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4356 -17.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1500 -17.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -17.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5790 -17.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 -17.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2934 -16.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 -15.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0079 -15.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7223 -14.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7223 -13.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4368 -13.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4368 -12.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1512 -12.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2921 -15.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2921 -12.6527 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 1 25 1 1 0 0 0 2 26 1 1 0 0 0 3 27 1 1 0 0 0 5 28 1 1 0 0 0 9 28 1 6 0 0 0 8 29 1 6 0 0 0 7 30 1 6 0 0 0 11 31 1 6 0 0 0 14 31 1 1 0 0 0 13 32 1 1 0 0 0 15 33 1 1 0 0 0 17 34 1 1 0 0 0 19 35 1 6 0 0 0 21 36 1 6 0 0 0 23 37 1 6 0 0 0 20 34 1 1 0 0 0 22 38 1 1 0 0 0 16 39 1 6 0 0 0 10 40 1 1 0 0 0 4 41 1 6 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 25 45 1 0 0 0 0 30 46 1 0 0 0 0 32 47 1 0 0 0 0 35 48 1 0 0 0 0 49 37 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 2 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 59 58 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 50 67 1 1 0 0 0 68 67 1 0 0 0 0 69 68 1 0 0 0 0 70 69 1 0 0 0 0 71 70 1 0 0 0 0 72 71 1 0 0 0 0 73 72 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 77 76 2 0 0 0 0 78 77 1 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 82 81 1 0 0 0 0 83 82 1 0 0 0 0 84 83 1 0 0 0 0 85 84 1 0 0 0 0 68 86 2 0 0 0 0 76 75 1 0 0 0 0 51 87 1 6 0 0 0 M END > BMDB0004901 > 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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[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/C62H112N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h18-19,30,32,40-45,47-62,65-68,70,72-79H,4-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b19-18-,32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58+,59-,60+,61-,62-/m0/s1 > BHHQVWLVSJTCBS-BOPSZOAYSA-N > C62H112N2O23 > 1253.5523 > 1252.7655879 > 23 > 140.63070889909756 > 0 > 15 > 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-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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 > 3.77 > 4.021193040666667 > -4.51 > 1 > 4 > 0 > 12.029001545431841 > 11.608367662713183 > -3.6483775669193976 > 395.03000000000003 > 316.8488 > 44 > 0 > 3.86e-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-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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 > BMDB0004901 > Ganglioside GA1 (d18:1/9Z-18:1) > Asialo ganglioside GM1a; Asialo GM1; Asialo GM1 ganglioside; asialoganglioside G(M1) from bovine brain; Asialoganglioside GM1; Asialoganglioside GT1b; GA1; Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer; Ganglio-N-tetraosylceramide; Ganglioside GA1; Gangliotetraosylceramide $$$$