Mrv1572004261605372D 74 75 0 0 1 0 999 V2000 32.8657 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 3.7125 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 10.0026 4.1250 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 10.7171 3.7125 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 11.4315 4.1250 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 12.1460 3.7125 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 12.8605 4.1250 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 13.5749 3.7125 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 14.2894 4.1250 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 15.0039 3.7125 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 15.7184 4.1250 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 16.4328 3.7125 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 17.1473 4.1250 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 17.8618 3.7125 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 18.5762 4.1250 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 19.2907 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 4.9500 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 22.1486 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.4341 7.4250 0.0000 C 0 0 2 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 18.5762 9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2907 10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.0052 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7197 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7197 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.0052 9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7197 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 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 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 2 0 0 0 0 30 28 1 0 0 0 0 34 33 1 0 0 0 0 35 29 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 6 0 0 0 37 32 1 1 0 0 0 38 30 1 0 0 0 0 39 36 1 0 0 0 0 40 39 1 0 0 0 0 42 40 1 0 0 0 0 43 41 1 0 0 0 0 44 37 1 0 0 0 0 44 41 1 0 0 0 0 45 43 1 0 0 0 0 46 42 1 0 0 0 0 47 34 1 4 0 0 0 47 38 2 0 0 0 0 48 31 1 0 0 0 0 49 32 1 0 0 0 0 50 35 1 0 0 0 0 51 38 1 0 0 0 0 39 52 1 6 0 0 0 40 53 1 6 0 0 0 41 54 1 1 0 0 0 42 55 1 6 0 0 0 43 56 1 6 0 0 0 57 33 1 0 0 0 0 45 57 1 1 0 0 0 58 36 1 0 0 0 0 58 46 1 0 0 0 0 59 37 1 0 0 0 0 59 45 1 0 0 0 0 44 60 1 6 0 0 0 46 60 1 1 0 0 0 61 27 1 0 0 0 0 62 29 1 0 0 0 0 63 34 1 0 0 0 0 64 35 1 0 0 0 0 36 65 1 1 0 0 0 37 66 1 6 0 0 0 39 67 1 1 0 0 0 40 68 1 1 0 0 0 41 69 1 6 0 0 0 42 70 1 6 0 0 0 43 71 1 1 0 0 0 44 72 1 6 0 0 0 45 73 1 6 0 0 0 46 74 1 6 0 0 0 M END > CHEM035716 > chemdb > [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)CCCCCCCCCCCCCCC > InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34?,35?,36-,37-,39+,40+,41-,42-,43-,44+,45-,46-/m1/s1 > HLIJNIKSBCIDGO-HAOXZQLDSA-N > C46H87NO13 > 862.196 > 861.617741865 > 14 > 147 > 103.46267276112798 > 0 > 9 > 0 > 0 > N-[(4E)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid > 5.86 > 8.14328797933333 > -4.87 > 0 > 2 > 0 > 11.939338000391112 > 5.8112932365856915 > 2.59996375782802 > 231.34999999999994 > 231.12400000000008 > 36 > 0 > 1.16e-02 g/l > N-[(4E)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexadecanimidic acid > 0 > Galabiosylceramide (d18:1/16:0) $$$$