CDK 1018121544 41 42 0 0 0 0 0 0 0 0999 V2000 12.4591 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6616 1.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2484 0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6994 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8496 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 0.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 0.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 -0.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1460 0.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8600 -0.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5740 0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2880 -0.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0020 0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2788 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 0.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0059 -1.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 -1.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7183 -0.3666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0010 0.8726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4072 2.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5804 2.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3261 1.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2796 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 6 5 1 0 0 0 0 22 23 2 0 0 0 0 12 13 2 0 0 0 0 23 24 1 0 0 0 0 7 8 1 0 0 0 0 24 25 2 0 0 0 0 13 14 1 0 0 0 0 25 26 1 0 0 0 0 7 5 1 0 0 0 0 14 15 2 0 0 0 0 8 9 2 0 0 0 0 15 16 1 0 0 0 0 7 30 2 0 0 0 0 5 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 2 1 1 0 0 0 0 30 31 1 0 0 0 0 16 17 2 0 0 0 0 10 32 1 0 0 0 0 9 10 1 0 0 0 0 14 33 1 0 0 0 0 17 18 1 0 0 0 0 19 34 1 0 0 0 0 3 2 1 0 0 0 0 23 35 1 0 0 0 0 18 19 2 0 0 0 0 26 36 2 0 0 0 0 10 11 2 0 0 0 0 26 37 1 0 0 0 0 37 2 1 0 0 0 0 19 20 1 0 0 0 0 5 4 1 0 0 0 0 20 21 2 0 0 0 0 2 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 37 1 0 0 0 0 11 12 1 0 0 0 0 37 41 1 1 0 0 0 M END > CHEBI:70038 > Sapotexanthin > A natural product found in Pouteria sapota. > 2 > (all-E,5'R)-beta,kappa-caroten-6'-one; (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-19-(2,6,6-trimethylcyclohexen-1-yl)-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one > C40H56O > 552.87200 > 552.43312 > 0 > CC(\C=C\C=C(C)\C=C\C(=O)[C@]1(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C > InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-14,17-22,24-27H,15-16,23,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24+,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1 > YWYZMPABROOXTM-BKGWKKLQSA-N > 21214217 $$$$