Mrv0541 02241212202D 73 82 0 0 0 0 999 V2000 -3.9188 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 2.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1278 2.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 2.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 3.6830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 4.0955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4911 3.6830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4911 2.8580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7766 2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 2.8580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3477 2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 4.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2056 4.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2056 2.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4911 5.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2283 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6408 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2283 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 -1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4033 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6408 1.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 -1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 -1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -7.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 -6.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 -5.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 -5.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 -6.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -6.9737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -5.6388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8099 -6.3062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8724 -7.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0474 -7.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6349 -6.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0474 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8724 -5.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2849 -6.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -5.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -7.1313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1099 -6.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -3.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 -3.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8174 -4.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4049 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 -4.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 -2.7108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6424 -4.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 -2.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0714 -2.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7859 -2.9022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7859 -3.7272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0714 -4.1397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3569 -3.7272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0714 -4.9647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0714 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5003 -2.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5003 -4.1397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7858 -1.2522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 36 2 0 0 0 0 36 4 1 0 0 0 0 4 73 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 73 7 1 0 0 0 0 7 10 1 6 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 1 0 0 0 18 17 1 0 0 0 0 17 24 1 6 0 0 0 18 19 1 0 0 0 0 18 25 1 1 0 0 0 19 20 1 0 0 0 0 19 22 1 6 0 0 0 20 21 1 1 0 0 0 23 26 1 0 0 0 0 2 21 1 0 0 0 0 27 28 1 0 0 0 0 27 32 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 27 33 1 0 0 0 0 30 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 2 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 39 51 2 0 0 0 0 51 40 1 0 0 0 0 40 43 1 0 0 0 0 41 40 2 0 0 0 0 42 41 1 0 0 0 0 42 44 1 0 0 0 0 43 44 1 0 0 0 0 44 47 1 1 0 0 0 45 46 2 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 38 52 1 0 0 0 0 50 53 1 0 0 0 0 43 58 1 6 0 0 0 54 55 2 0 0 0 0 54 59 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 60 1 0 0 0 0 56 61 1 0 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 63 69 1 1 0 0 0 65 64 1 0 0 0 0 64 70 1 6 0 0 0 65 66 1 0 0 0 0 65 71 1 1 0 0 0 66 67 1 0 0 0 0 66 68 1 6 0 0 0 67 61 1 1 0 0 0 69 72 1 0 0 0 0 51 73 1 1 0 0 0 M END > CHEM024096 > chemdb > OC[C@H]1O[C@@H](OC2=CC3=C(C([C@H](O3)C3=CC=C(O)C=C3)C3=CC(O)=CC4=C3[C@H]([C@@H](O4)C3=CC=C(O)C=C3)C3=CC(O)=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3)C(\C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C54H52O19/c55-22-39-45(62)47(64)49(66)53(72-39)68-34-17-28(15-32(60)18-34)42-43-36(19-33(61)20-37(43)70-51(42)25-5-11-30(58)12-6-25)44-41-27(4-1-24-2-9-29(57)10-3-24)16-35(69-54-50(67)48(65)46(63)40(23-56)73-54)21-38(41)71-52(44)26-7-13-31(59)14-8-26/h1-21,39-40,42,44-67H,22-23H2/b4-1-/t39-,40-,42-,44?,45-,46-,47+,48+,49-,50-,51+,52-,53-,54-/m1/s1 > VKKUIYOSAFMZQL-ATENSZRGSA-N > C54H52O19 > 1004.9793 > 1004.310279482 > 19 > 100.79462453022089 > 0 > 13 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2S)-3-[(2R,3R)-6-hydroxy-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 3.55 > 3.982461867000001 > -4.48 > 1 > 10 > 0 > 9.153587922390912 > 8.753673725266072 > -3.6789465902358707 > 318.37 > 256.91229999999996 > 12 > 0 > 3.36e-02 g/l > (2S,3R,4S,5S,6R)-2-{[(2S)-3-[(2R,3R)-6-hydroxy-3-(3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > Foeniculoside XI > 946617-65-8 $$$$