Ketcher 11071916242D 1 1.00000 0.00000 0 65 70 0 1 0 999 V2000 10.3400 -24.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4746 -24.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6062 -24.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6062 -25.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4746 -26.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3428 -25.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2117 -26.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4746 -27.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -26.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -24.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6924 -21.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6882 -22.9156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5683 -21.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8300 -21.4025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4807 -23.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8217 -23.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4399 -21.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5683 -20.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9542 -21.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9500 -22.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3157 -21.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4442 -19.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0825 -21.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0825 -23.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3197 -20.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2109 -21.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2109 -22.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1873 -19.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3436 -21.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 -24.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 -24.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 -24.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1483 -24.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0116 -23.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -24.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -24.9307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -23.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4807 -24.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6131 -24.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6131 -25.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4807 -26.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3482 -25.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3482 -24.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2157 -26.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7457 -26.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2157 -24.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4807 -27.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7457 -27.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8781 -27.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8781 -28.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0105 -27.3818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0105 -29.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0105 -30.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1430 -30.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1430 -31.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0105 -32.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8781 -31.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8781 -30.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0105 -33.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -27.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 -27.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -27.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -28.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 -29.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0031 -29.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 21 1 0 0 0 18 22 2 0 0 0 19 23 1 0 0 0 20 24 1 0 0 0 21 25 2 0 0 0 23 26 2 0 0 0 24 27 2 0 0 0 25 28 1 0 0 0 26 29 1 0 0 0 19 20 1 0 0 0 22 25 1 0 0 0 26 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 15 1 0 0 0 12 16 1 0 0 0 13 17 2 0 0 0 13 18 1 0 0 0 14 19 2 0 0 0 16 20 2 0 0 0 6 7 1 6 0 0 24 30 1 0 0 0 5 8 1 1 0 0 4 9 1 6 0 0 3 10 1 1 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 1 30 1 1 0 0 10 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 2 0 0 0 38 15 1 1 0 0 38 39 1 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 42 44 1 1 0 0 40 45 1 1 0 0 43 46 1 6 0 0 41 47 1 6 0 0 45 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 49 51 2 0 0 0 50 52 2 0 0 0 52 53 1 0 0 0 53 54 2 0 0 0 53 58 1 0 0 0 54 55 1 0 0 0 55 56 2 0 0 0 56 57 1 0 0 0 57 58 2 0 0 0 56 59 1 0 0 0 9 60 1 0 0 0 60 61 2 0 0 0 60 62 1 0 0 0 62 63 1 0 0 0 63 64 2 0 0 0 63 65 1 0 0 0 M CHG 1 14 1 M END > CHEBI:6972 > monardaein > An anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-β-D-glucopyranosyl group. > 3 > monardaein; 7-hydroxy-2-(4-hydroxyphenyl)-3-({6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-1-benzopyran-1-ium-5-yl 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside; 3-O-(6-O-trans-p-coumaryl-beta-D-glucopyranosyl)-5-O-(4,6-di-O-malonyl-beta-D-glucopyranosyl)pelargonidin > 7-hydroxy-2-(4-hydroxyphenyl)-3-({6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)chromenium-5-yl 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside > C42H41O23 > 913.766 > 913.20331 > 1 > [C@H]1(O[C@H](COC(CC(O)=O)=O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]1O)OC=2C=3C(C=C(O)C2)=[O+]C(=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(/C=C/C5=CC=C(C=C5)O)=O)C3)C6=CC=C(O)C=C6 > InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 > HOQNHEQPPFYHLF-QBMVVDGVSA-O > 73545-87-6 > 73545-87-6 > C08723 > C00006777 > LMPK12010052 > IND20380772 $$$$