Mrv0541 02241209082D 63 70 0 0 0 0 999 V2000 -4.5906 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5906 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 2.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 3.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 4.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 3.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 3.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 4.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0220 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0220 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 -3.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4533 -2.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -4.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 -3.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 -1.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -2.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -3.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 -3.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 -1.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4465 -0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7378 2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7378 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4533 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 3.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 4.2058 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 2 23 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 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 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 23 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 49 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 48 52 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 59 1 0 0 0 0 56 57 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 62 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 M END > FDB015145 > foodb > CC(CCC1(O)OC2CC3C4CCC5=CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O > InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3 > LWXZBNGSFONONO-UHFFFAOYSA-N > C45H74O18 > 903.0583 > 902.487515564 > 18 > 97.02668357282853 > 0 > 11 > 0 > 0 > 2-[(4,5-dihydroxy-2-{[6-hydroxy-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-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol > -0.16 > -0.34408762866666587 > -3.37 > 1 > 8 > 0 > 12.044151835630164 > 11.55768828903237 > -3.6483772987566265 > 287.14 > 219.3182000000001 > 12 > 0 > 3.85e-01 g/l > 2-[(4,5-dihydroxy-2-{[6-hydroxy-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-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol > 0 > FDB015145 > Trigoneoside XIIb $$$$