Marvin 11301210512D 65 71 0 0 0 0 999 V2000 3.8965 -13.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -13.2947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6113 -12.4726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9002 -12.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -12.0602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3323 -11.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 -12.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7569 -12.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 -13.3003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3249 -13.7127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -13.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -10.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 -11.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -10.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -9.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -9.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -9.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -9.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -8.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -13.1350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0844 -13.5418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0489 -14.3695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7693 -14.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 -14.7951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3421 -15.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 -14.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -13.5613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -12.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -11.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -11.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -12.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 -10.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -11.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -12.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -11.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -11.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -10.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9814 -13.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -13.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -10.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -11.0902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2958 -10.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -11.0789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0196 -11.9167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2976 -12.3402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5681 -11.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3026 -13.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 -10.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 -9.8135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -12.3404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 -12.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -12.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4686 -12.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 -12.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4644 -13.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8960 -12.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6119 -12.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3207 -12.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0361 -12.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0408 -11.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3241 -10.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6116 -11.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7560 -10.8576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3254 -10.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 1 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 34 1 0 0 0 0 33 32 1 0 0 0 0 32 29 2 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 33 1 0 0 0 0 35 39 2 0 0 0 0 36 28 1 0 0 0 0 31 40 1 0 0 0 0 37 12 1 0 0 0 0 29 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 42 47 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 48 1 1 0 0 0 44 49 1 1 0 0 0 49 50 1 0 0 0 0 47 51 1 6 0 0 0 45 52 1 6 0 0 0 21 53 1 1 0 0 0 8 54 1 0 0 0 0 2 1 1 1 0 0 0 54 55 1 0 0 0 0 2 3 1 0 0 0 0 54 56 2 0 0 0 0 3 4 1 6 0 0 0 55 57 2 0 0 0 0 3 5 1 0 0 0 0 57 58 1 0 0 0 0 5 6 1 6 0 0 0 58 59 2 0 0 0 0 5 7 1 0 0 0 0 59 60 1 0 0 0 0 7 8 1 1 0 0 0 60 61 2 0 0 0 0 7 9 1 0 0 0 0 61 62 1 0 0 0 0 9 10 1 0 0 0 0 62 63 2 0 0 0 0 63 58 1 0 0 0 0 9 11 1 6 0 0 0 61 64 1 0 0 0 0 2 10 1 0 0 0 0 62 65 1 0 0 0 0 M END > CHEBI:65551 > calabricoside B > A quercetin O-glucoside in which a 4''-O-caffeoyl-α-L-rhamnopyranosyl-(1→2)-α-L-arabinopyranosyl and a β-D-glucopyranosyl moiety is attached respectively via a glycosidic linkage to positions 3 and 7 of quercetin. It is isolated from the aerial parts of Putoria calabrica and exhibits radical scavenging activity. > 3 > quercetin-3-O-[4''-O-caffeoyl-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]-7-O-beta-D-glucopyranoside; 3-{[2-O-(6-deoxy-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one > 3-[(2-O-{6-deoxy-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-alpha-L-mannopyranosyl}-alpha-L-arabinopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside > C41H44O23 > 904.77430 > 904.22734 > 0 > [H][C@]1(O[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)c(O)c3)[C@@H](O)[C@H]2O)[C@@H](OC[C@H](O)[C@@H]1O)Oc1c(oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O)-c1ccc(O)c(O)c1 > InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1 > BHZKXYVGAILXRA-DUXRVPMWSA-N > 8893337 > 11473436 $$$$