Marvin 10061012182D 39 43 0 0 1 0 999 V2000 10.1229 -6.3850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4100 -6.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8472 -6.8015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1229 -5.5594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1080 -7.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6933 -6.3999 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4100 -7.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4250 -5.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6539 -6.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 -5.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8434 -5.1355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0441 -4.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9878 -6.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7082 -5.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6933 -8.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1154 -8.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2318 -5.9947 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.2656 -7.2067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8397 -4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4851 -5.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9878 -7.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1960 -6.6027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5620 -6.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3593 -3.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6201 -4.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 -7.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7120 -7.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 -5.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3293 -5.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8472 -3.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6165 -3.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 -8.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 -8.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 -5.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3161 -4.4375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.1830 -4.7865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 -7.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9878 -8.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 -6.5952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 1 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 6 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 11 19 1 6 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 1 0 0 0 19 24 1 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 3 5 1 1 0 0 0 10 14 1 0 0 0 0 15 21 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 6 37 1 6 0 0 0 21 38 1 6 0 0 0 22 39 1 6 0 0 0 M CHG 2 17 -1 35 -1 M END > CHEBI:57763 > limonoate(2-) > The dicarboxylate anion of limonoic acid; major species at pH 7.3. > 3 > limonoate dianion; limonoate > (1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxylatomethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylate > C26H32O10 > 504.52630 > 504.20064 > -2 > [H][C@@]1(CC([O-])=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C([O-])=O)[C@@]12CO > InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 > WOJQWDNWUNSRTA-MSGMIQHVSA-L $$$$