Marvin 03251114412D 45 49 0 0 1 0 999 V2000 8.2353 -18.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7188 -17.9127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4501 -18.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2324 -17.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 -17.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 -19.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4818 -16.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2664 -16.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9339 -16.6888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5214 -15.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6013 -16.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3464 -15.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3859 -16.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6432 -17.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1586 -17.9104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 -17.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6438 -18.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4283 -18.3225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 -18.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -17.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -17.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0364 -14.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8314 -14.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4959 -13.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6440 -19.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4287 -19.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9134 -18.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9767 -19.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9769 -20.7126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1920 -19.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1923 -20.9678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7072 -20.3006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7362 -18.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9842 -20.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6441 -21.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9377 -21.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3636 -20.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0730 -21.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7925 -20.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0627 -22.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2737 -20.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9788 -21.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0953 -17.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9901 -19.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6837 -20.4418 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 2 0 0 0 0 5 4 1 0 0 0 0 1 6 2 0 0 0 0 4 7 1 0 0 0 0 9 8 1 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 12 11 2 0 0 0 0 8 7 1 0 0 0 0 11 13 1 0 0 0 0 15 14 1 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 14 13 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 20 21 2 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 25 17 1 0 0 0 0 18 17 2 0 0 0 0 26 25 1 0 0 0 0 27 18 1 0 0 0 0 27 26 1 0 0 0 0 29 28 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 32 31 1 0 0 0 0 25 28 2 0 0 0 0 27 33 2 0 0 0 0 32 34 1 1 0 0 0 29 35 1 1 0 0 0 31 36 1 6 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 34 41 1 0 0 0 0 34 42 2 0 0 0 0 16 43 1 0 0 0 0 32 44 1 6 0 0 0 26 45 2 0 0 0 0 M END > CHEBI:61707 > oxidized dinoflagellate luciferin > A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),51,52-trione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). > 3 > oxidised dinoflagellate luciferin; (3S,4S,5E)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4,5-dioxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline > (1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(1),5(2)-trione > C33H38N4O7 > 602.67740 > 602.27405 > 0 > [H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\C(=O)C(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O > InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/b28-26+/t14-,19-,23?,27-/m0/s1 > RHKAAOSSVJEZNU-LHYWXDRZSA-N $$$$