Mrv0541 02241218382D 77 85 0 0 0 0 999 V2000 -0.4268 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 -1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 -0.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 0.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8559 0.9218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 -3.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8559 -3.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8559 -4.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 2.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 2.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8559 -0.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4274 -1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1424 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8559 -1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5709 -1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5709 -2.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2845 -3.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 0.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 0.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 4.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 3.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 4.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 3.3953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2845 -1.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0008 -1.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 1.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 2.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5749 2.4287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 0.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 1.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 -0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 -0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2033 -0.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9876 0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 0.6592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8349 -1.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0008 -0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 1.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1566 1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 40 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 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 23 24 2 0 0 0 0 24 25 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 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 32 56 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 49 1 0 0 0 0 36 37 1 0 0 0 0 36 46 1 0 0 0 0 37 38 2 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 43 1 0 0 0 0 41 55 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 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 53 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 52 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 58 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 58 63 1 0 0 0 0 59 60 1 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 61 66 1 0 0 0 0 62 63 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 72 1 0 0 0 0 68 69 1 0 0 0 0 68 73 1 0 0 0 0 69 70 1 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 70 75 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 76 77 1 0 0 0 0 M END > FDB017998 > foodb > CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O > InChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69) > QSWYVJWAKZGGIL-UHFFFAOYSA-N > C53H86O24 > 1107.2355 > 1106.55090368 > 24 > 117.48189654776877 > 0 > 15 > 0 > 0 > 6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0.08 > -2.1601706389999995 > -2.89 > 1 > 9 > -1 > 11.806477789745156 > 3.3639410294650114 > -3.6786228428984202 > 394.36000000000007 > 259.96310000000005 > 12 > 0 > 1.42e+00 g/l > 6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > 0 > FDB017998 > Soyasaponin A2 $$$$