Mrv1652306222023592D 38 41 0 0 1 0 999 V2000 -2.4048 2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3921 1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 2.0435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0596 1.6179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4830 0.0722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5660 0.9666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6708 0.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0148 0.7029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8269 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3905 0.9934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 2.9205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 0.7409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 1.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 2.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 -0.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 -0.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -0.0730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 2 0 0 0 0 10 9 1 0 0 0 0 12 11 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 18 1 1 0 0 0 0 18 2 1 0 0 0 0 19 3 1 1 0 0 0 19 7 1 0 0 0 0 19 18 1 0 0 0 0 20 4 1 1 0 0 0 20 8 1 0 0 0 0 21 9 2 0 0 0 0 21 17 1 0 0 0 0 22 13 1 0 0 0 0 22 17 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 24 20 1 6 0 0 0 25 12 1 0 0 0 0 25 23 1 0 0 0 0 26 14 1 0 0 0 0 26 23 1 0 0 0 0 27 5 1 6 0 0 0 27 15 1 0 0 0 0 27 21 1 0 0 0 0 27 26 1 0 0 0 0 28 6 1 6 0 0 0 28 16 1 0 0 0 0 28 24 1 0 0 0 0 28 25 1 0 0 0 0 22 29 1 6 0 0 0 30 7 1 0 0 0 0 31 8 1 0 0 0 0 19 32 1 6 0 0 0 20 33 1 6 0 0 0 22 34 1 1 0 0 0 23 35 1 6 0 0 0 24 36 1 1 0 0 0 25 37 1 1 0 0 0 26 38 1 1 0 0 0 M END > CDB005339 > CDB > [H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@]([H])(C)C(C)C > InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 > OILXMJHPFNGGTO-SDMVIZLASA-N > C28H46O > 398.6642 > 398.354866094 > 1 > 75 > 50.795204354444316 > 1 > 1 > 0 > 0 > (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > 6.48 > 7.037986470333335 > -7.06 > 0 > 4 > 0 > 18.20428950550382 > -1.3972437702926293 > 20.23 > 126.28169999999993 > 4 > 0 > 3.47e-05 g/l > (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol > 1 > CDB005339 > Brassicasterol $$$$