Mrv0541 07091411002D 33 35 0 0 0 0 999 V2000 11.2480 -7.8299 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2480 -8.6549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5336 -7.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5336 -9.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8191 -7.8299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8191 -8.6549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1047 -7.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1023 -9.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9649 -9.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9649 -7.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6781 -5.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6781 -6.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9637 -4.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9637 -6.5974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2493 -5.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2493 -6.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3910 -4.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1040 -5.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8199 -4.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5344 -5.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3620 -8.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 -9.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 -7.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5247 -9.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8453 -8.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6900 -10.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -9.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -7.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -7.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 -9.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -8.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5344 -6.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2488 -4.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 6 0 0 0 6 8 1 1 0 0 0 2 9 1 6 0 0 0 1 10 1 1 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 14 10 1 1 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 22 2 0 0 0 0 25 22 1 0 0 0 0 26 24 1 0 0 0 0 27 26 1 0 0 0 0 28 25 1 0 0 0 0 27 25 2 0 0 0 0 29 28 2 0 0 0 0 30 27 1 0 0 0 0 31 29 1 0 0 0 0 31 30 2 0 0 0 0 20 32 2 0 0 0 0 20 33 1 0 0 0 0 M END > CHEBI:79094 > icas#16 > A 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. > 3 > 9R-(3'R-hydroxy-5'R-O-(1H-indol-3-ylcarbonyl)-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-decanoic acid > (9R)-9-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}decanoic acid > C25H35NO7 > 461.54790 > 461.24135 > 0 > C[C@H](CCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 > InChI=1S/C25H35NO7/c1-16(10-6-4-3-5-7-13-23(28)29)31-25-21(27)14-22(17(2)32-25)33-24(30)19-15-26-20-12-9-8-11-18(19)20/h8-9,11-12,15-17,21-22,25-27H,3-7,10,13-14H2,1-2H3,(H,28,29)/t16-,17+,21-,22-,25-/m1/s1 > IKCBQQSZKXPNLW-BPCUIQQOSA-N > 1355683-01-0 > 22233475 > LMFA13040122 > icas%2316%0D > 22239548 $$$$