Mrv1533007131513382D 60 64 0 0 1 0 999 V2000 3.7302 5.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 1.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 1.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 3.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 1.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 5.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 4.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 5.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 2.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 5.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 4.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 1.8023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9842 3.0867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0407 2.1246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6792 1.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 3.0208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9296 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 1.6921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3940 2.3451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0806 3.1083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1321 4.0918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4466 1.8468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6971 1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 3.2185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8466 1.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 3.4389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7901 2.9106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4287 2.4767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6227 2.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 4.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 1.0807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 1.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 3.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2031 0.9290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 2.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 3.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 0.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 0.4508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 2.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 6.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 3.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 2.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 3.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 2.4023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 2.3007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 2.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 3.1310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 1.5819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 2.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8982 2.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 4.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 1.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 3.8714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 15 1 1 0 0 0 0 16 8 1 0 0 0 0 16 14 2 0 0 0 0 17 13 1 6 0 0 0 18 7 1 0 0 0 0 19 11 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 22 12 1 0 0 0 0 23 17 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 26 16 1 0 0 0 0 27 28 1 1 0 0 0 29 25 1 0 0 0 0 30 2 1 0 0 0 0 30 3 1 0 0 0 0 19 30 1 6 0 0 0 31 4 1 1 0 0 0 31 9 1 0 0 0 0 31 26 1 6 0 0 0 32 5 1 6 0 0 0 32 18 1 0 0 0 0 32 19 1 0 0 0 0 32 21 1 1 0 0 0 33 6 1 6 0 0 0 33 18 1 0 0 0 0 33 20 1 0 0 0 0 34 27 1 0 0 0 0 34 31 1 0 0 0 0 34 33 1 0 0 0 0 35 13 1 0 0 0 0 36 15 2 0 0 0 0 37 20 2 0 0 0 0 38 22 2 0 0 0 0 39 22 1 0 0 0 0 23 40 1 1 0 0 0 24 41 1 1 0 0 0 25 42 1 1 0 0 0 43 28 2 0 0 0 0 44 28 1 0 0 0 0 45 30 1 0 0 0 0 46 10 1 0 0 0 0 46 14 1 0 0 0 0 47 15 1 0 0 0 0 21 47 1 6 0 0 0 48 17 1 0 0 0 0 48 29 1 0 0 0 0 26 49 1 6 0 0 0 29 49 1 6 0 0 0 50 27 1 0 0 0 0 50 34 1 0 0 0 0 17 51 1 1 0 0 0 18 52 1 1 0 0 0 19 53 1 1 0 0 0 21 54 1 1 0 0 0 23 55 1 6 0 0 0 24 56 1 1 0 0 0 25 57 1 6 0 0 0 26 58 1 6 0 0 0 27 59 1 6 0 0 0 29 60 1 1 0 0 0 M END > CHEM025772 > chemdb > [H][C@](CC(O)=O)(OC(C)=O)[C@@]1(C)[C@@]([H])(CC(=O)[C@]2(C)[C@]1([H])CC[C@@](C)([C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C1=COC=C1)C21O[C@]1([H])C(O)=O)C(C)(C)O > InChI=1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/t17-,18-,19+,21-,23-,24+,25-,26+,27-,29+,31+,32-,33+,34?/m1/s1 > MUZNNCNJBAPYJF-UNWTYGGYSA-N > C34H48O16 > 712.742 > 712.294235466 > 14 > 98 > 69.66659701905047 > 0 > 7 > 0 > 0 > (2S,3'S,4aR,5R,6R,8aR)-5-[(1R)-1-(acetyloxy)-2-carboxyethyl]-2-[(R)-(furan-3-yl)({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid > 1.12 > -0.0823937593333354 > -2.92 > 1 > 5 > -2 > 4.370431295570508 > 3.68247978259204 > -2.785487460925764 > 263.24999999999994 > 165.00380000000007 > 12 > 0 > 8.51e-01 g/l > (2S,3'S,4aR,5R,6R,8aR)-5-[(1R)-1-(acetyloxy)-2-carboxyethyl]-2-[(R)-furan-3-yl({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-6-(2-hydroxypropan-2-yl)-2,5,8a-trimethyl-8-oxo-tetrahydro-3H-spiro[naphthalene-1,2'-oxirane]-3'-carboxylic acid > 0 > Nomilinic acid 17-O-beta-D-glucoside $$$$