Ketcher 09072114462D 1 1.00000 0.00000 0 35 34 0 0 0 999 V2000 3.5009 -8.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 -8.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -7.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -8.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 -8.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -6.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -9.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -8.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -5.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -7.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5009 -10.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -10.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -8.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -9.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 -8.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -8.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 -8.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -8.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -7.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 -6.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 -5.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -5.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -5.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -5.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -5.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -4.3387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 -5.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -3.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7716 -4.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -3.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -2.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 -4.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -2.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 -2.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 -6.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 9 2 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 8 14 1 1 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 1 0 0 26 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 31 34 2 0 0 0 21 22 2 0 0 0 25 27 2 0 0 0 25 35 1 0 0 0 M END > CHEBI:77742 > bongkrekic acid > A tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2 ,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It is produced by the bacterium Burkholderia gladioli and implicated in outbreaks of food-borne illness involving coconut and corn-based products in Indonesia and China. > 3 > bongkrek acid; (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-2,4,8,10,14,18,20-docosaheptaenedioic acid; (-)-bongkrekic acid > (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid > C28H38O7 > 486.605 > 486.26175 > 0 > CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC(O)=O)=C/C(O)=O)C(\C)=C/C=C(\C)C(O)=O > InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1 > SHCXABJSXUACKU-WUTQZGRKSA-N > 11076-19-0 > 1717902 > 11076-19-0 > BKC > Bongkrek_acid > 366918 > 12034471; 15919152; 16430940; 17123460; 20237660; 2037079; 22050912; 22998163; 22999884; 23315986; 24522192; 25786526; 26032198; 26126659; 26548846; 27798877; 27823840; 28105575; 28769000; 29155976; 30611538; 31517068; 31518860; 31524538; 31642300; 33246684; 33459584; 34019862; 34079526; 7164105 $$$$