Mrv0541 02241209392D 68 75 0 0 0 0 999 V2000 -0.6943 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -1.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 -2.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -2.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -1.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 -3.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 -0.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 -0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6688 -0.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9107 0.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 2.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -1.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -0.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -0.3073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 0.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5705 -1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3282 -0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 -2.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 -1.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 2.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 2.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 2.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1957 1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 2.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 0.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 0.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 0.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 2.9925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 2.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 3.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 -1.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 2.9925 0.0000 O 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 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 67 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 33 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 47 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 41 48 1 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 47 57 1 0 0 0 0 47 58 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 49 51 1 0 0 0 0 50 53 1 0 0 0 0 50 56 1 0 0 0 0 51 52 1 0 0 0 0 51 66 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 57 59 1 0 0 0 0 58 62 1 0 0 0 0 58 65 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 61 68 1 0 0 0 0 62 64 1 0 0 0 0 M END > CHEM022665 > chemdb > CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(O)=O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O > InChI=1S/C48H74O20/c1-20-28(52)30(54)32(56)39(63-20)66-35-34(58)36(38(59)60)67-41(37(35)68-40-33(57)31(55)29(53)23(18-49)64-40)65-27-11-12-44(4)24(45(27,5)19-50)10-13-46(6)25(44)9-8-21-22-16-43(2,3)14-15-48(22,42(61)62)26(51)17-47(21,46)7/h8,19-20,22-37,39-41,49,51-58H,9-18H2,1-7H3,(H,59,60)(H,61,62) > QRMHDTDMGJTOJK-UHFFFAOYSA-N > C48H74O20 > 971.0892 > 970.477344808 > 20 > 102.60872164898342 > 0 > 11 > 0 > 0 > 6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 1.65 > 0.4517762806666666 > -3.22 > 1 > 8 > -2 > 4.630437485398158 > 3.298107200840931 > -3.676505496763774 > 329.12 > 231.49540000000005 > 10 > 0 > 5.91e-01 g/l > 6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > 0 > Quillaic acid 3-[rhamnosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] > 210426-59-8 $$$$