Mrv0541 02011302562D 69 76 0 0 0 0 999 V2000 0.8986 6.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 5.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 4.9984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8986 4.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 4.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 5.8234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3276 6.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 4.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 4.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 5.8234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0420 7.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 7.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 6.2359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7565 7.0609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4710 5.8234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1854 6.2359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 8.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 8.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 7.4734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1854 7.0609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7985 7.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3153 4.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 4.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 6.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 6.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 5.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 6.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 7.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1575 8.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9645 7.8829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5165 8.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2194 7.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 8.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 4.9984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 4.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 4.1734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6737 3.3484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9592 2.9358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2448 3.3483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2448 4.1734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5303 4.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 2.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 2.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3882 4.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 5.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 5.8234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2461 5.4109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2461 4.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5316 4.1734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8171 4.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1027 4.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 3.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 4.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9606 5.8234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 6.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 1.6983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 0.8734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5302 0.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1843 0.8734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1843 1.6983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5303 2.1109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5303 2.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 2.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 0.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -0.3641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 -0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 7.8859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 6.6484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 14 11 1 0 0 0 0 19 14 1 0 0 0 0 14 13 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 3 41 1 1 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 1 0 0 0 10 25 1 1 0 0 0 13 26 1 6 0 0 0 15 34 1 6 0 0 0 20 27 1 1 0 0 0 21 28 1 6 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 18 33 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 40 41 1 1 0 0 0 39 62 1 6 0 0 0 38 42 1 1 0 0 0 37 43 1 6 0 0 0 36 44 1 1 0 0 0 44 51 1 0 0 0 0 45 46 1 0 0 0 0 46 47 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 45 50 1 0 0 0 0 50 51 1 1 0 0 0 49 52 1 6 0 0 0 48 53 1 6 0 0 0 47 54 1 1 0 0 0 46 55 1 6 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 60 61 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 1 0 0 0 60 63 1 6 0 0 0 59 64 1 1 0 0 0 58 65 1 6 0 0 0 57 66 1 1 0 0 0 66 67 1 0 0 0 0 14 68 1 1 0 0 0 19 69 1 1 0 0 0 M END > CHEM034083 > chemdb > [H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C > InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(58)64-28)22-11-12-26-45(6)16-15-27(44(4,5)25(45)14-17-46(26,7)47(22,8)43(59)67-48)65-42-38(66-41-37(57)34(54)31(51)23(18-49)62-41)35(55)32(52)24(63-42)19-60-40-36(56)33(53)30(50)21(3)61-40/h10,21-38,40-43,49-57,59H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1 > NJXHMMCRCDCKNH-UZTDFSENSA-N > C48H78O19 > 959.1215 > 958.513730314 > 18 > 102.7459126574773 > 0 > 10 > 0 > 0 > (1R,2R,3S,5R,6R,9S,10R,14R,17S)-17-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one > 1.86 > 1.1587866729999998 > -3.26 > 1 > 8 > 0 > 12.065274570550816 > 11.599228670609675 > -3.6483775957536517 > 293.21 > 231.91990000000007 > 10 > 0 > 5.21e-01 g/l > (1R,2R,3S,5R,6R,9S,10R,14R,17S)-17-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one > 0 > Mabiogenin 3-[rhamnosyl-(1->6)-[glucosyl-(1->2)]-glucoside] $$$$