Mrv0541 02241207552D 64 72 0 0 0 0 999 V2000 4.3055 5.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 4.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 4.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 5.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 6.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 5.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 6.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 4.1426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 3.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 3.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 3.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 2.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 3.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 1.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 1.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 1.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 0.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 -1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 3.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -0.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 -1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -2.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 -3.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -1.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -1.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1162 -1.8863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8857 -3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 -4.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -6.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 -5.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 -5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 -6.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 5.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 4.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 4.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 5.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 6.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 4.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 4.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 3.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 3.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 3.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -3.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 -2.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -3.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0273 -3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 58 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 15 59 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 48 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 44 49 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 56 1 0 0 0 0 53 54 1 0 0 0 0 54 55 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 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 M END > CHEM034268 > chemdb > CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 > InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3 > CGORMVKERVDQKF-UHFFFAOYSA-N > C45H74O19 > 919.0577 > 918.482430186 > 19 > 98.57452208510456 > 0 > 11 > 0 > 0 > 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > -0.65 > -1.0545256086666646 > -2.98 > 1 > 9 > 0 > 12.349099048949206 > 11.871349771754124 > -3.1592319934803 > 296.36999999999995 > 218.0173000000001 > 9 > 0 > 9.71e-01 g/l > 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > Gitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside] > Neogitogenin 3-[glucosyl-(1->2)-glucosyl-(1->4)-galactoside] $$$$