Ketcher 07271505482D 1 1.00000 0.00000 0 54 53 0 1 0 999 V2000 7.7880 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5858 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9014 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 -14.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2390 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3525 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0369 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9235 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2925 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4059 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6080 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8101 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9235 -17.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1569 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7814 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5546 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4724 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0969 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8414 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9835 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0435 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6680 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3590 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7280 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2990 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4124 -16.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5259 -15.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4724 -14.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8414 -14.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0969 -17.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5546 -17.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4059 -14.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2925 -14.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2925 -13.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 -17.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -17.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 -18.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -18.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5413 -18.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 -19.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -14.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -16.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -15.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1880 -12.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3971 -12.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2947 -12.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2751 -17.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1966 -15.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1406 -16.5554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 1 1 0 0 0 22 2 1 0 0 0 4 3 2 0 0 0 8 4 1 0 0 0 9 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 40 1 6 0 0 8 7 2 0 0 0 11 10 2 0 0 0 12 10 1 0 0 0 21 11 1 0 0 0 13 12 2 0 0 0 18 13 1 0 0 0 17 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 37 1 6 0 0 17 16 2 0 0 0 28 19 1 0 0 0 26 19 2 0 0 0 25 20 2 0 0 0 27 20 1 0 0 0 27 21 2 0 0 0 36 21 1 0 0 0 28 22 2 0 0 0 33 22 1 0 0 0 30 23 2 0 0 0 25 23 1 0 0 0 35 23 1 0 0 0 26 24 1 0 0 0 29 24 2 0 0 0 34 24 1 0 0 0 32 29 1 0 0 0 31 30 1 0 0 0 32 31 2 0 0 0 38 37 1 0 0 0 39 38 1 0 0 0 41 40 1 0 0 0 42 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 42 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 5 48 1 0 0 0 39 49 1 0 0 0 39 50 1 0 0 0 39 51 1 0 0 0 14 52 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 M END > CHEBI:49388 > bacterioruberin > A C50 carotenoid that is a red-coloured pigment found in several Halobacterium and Haloarcula species. > 3 > bacterioruberin; (5S,,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol; (2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-gamma,gamma-carotene-1,1'-diol > C50H76O4 > 741.13600 > 740.57436 > 0 > C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O > InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1 > UVCQMCCIAHQDAF-RNTVPSGKSA-N > 32719-43-0 > 5915104 > 32719-43-0 > CPD-18004 > 22B > 23376264; 24823651; 25402913; 25712483; 25910021; 25960108 $$$$