Mrv0541 02241211552D 62 69 0 0 0 0 999 V2000 -4.2278 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -2.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 -2.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -2.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -2.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -1.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -0.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 -0.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 0.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 -0.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3895 0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3895 -1.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 -0.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0959 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -1.0066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 1.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 -2.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 0.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 2.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9407 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9439 0.4158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6601 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 0.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6601 -0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0959 0.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3929 1.2244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0959 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8055 0.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8088 -1.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3929 -2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 44 1 0 0 0 0 33 45 1 0 0 0 0 34 36 1 0 0 0 0 35 39 1 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 43 1 0 0 0 0 39 41 1 0 0 0 0 44 46 1 0 0 0 0 45 48 1 0 0 0 0 45 51 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 54 59 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 59 61 1 0 0 0 0 M END > HMDB0041051 > hmdb > CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O > InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3 > HWYCRLFVQVFKPD-UHFFFAOYSA-N > C44H72O18 > 889.0317 > 888.4718655 > 18 > 94.07644567421751 > 0 > 11 > 0 > 0 > 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol > -0.35 > -1.1732652196666662 > -3.15 > 1 > 8 > 0 > 12.050769612662267 > 11.560616695199117 > -3.6121826294395296 > 287.14 > 214.98160000000007 > 11 > 0 > 6.29e-01 g/l > 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol > 0 > HMDB0041051 > Alliofuroside A > Alliofuroside A $$$$