Marvin 12190714532D 39 42 0 0 1 0 999 V2000 1.8036 -0.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 0.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 0.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 0.9661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0189 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 0.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0189 -0.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 -1.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -0.2714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7391 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 0.2608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1268 0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 -0.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5835 -0.7411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -0.9486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6346 -1.7455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -0.1603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9644 0.6366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 -1.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 -1.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -2.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 2.0461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3760 2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 2.4586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9470 3.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 2.0461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2325 1.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 2.4586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5181 3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 2.0461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0891 2.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 1.2211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3870 1.8045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 0.1411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4100 -0.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 11 1 0 0 0 0 8 6 1 0 0 0 0 8 1 1 0 0 0 0 6 36 1 0 0 0 0 6 2 1 0 0 0 0 3 1 1 0 0 0 0 38 4 1 0 0 0 0 36 3 1 0 0 0 0 2 4 1 0 0 0 0 11 5 1 1 0 0 0 6 7 1 1 0 0 0 8 9 1 6 0 0 0 38 20 1 0 0 0 0 18 23 1 0 0 0 0 23 22 1 0 0 0 0 22 10 1 0 0 0 0 10 11 1 0 0 0 0 11 38 1 0 0 0 0 20 12 1 0 0 0 0 18 20 1 0 0 0 0 13 18 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 16 13 1 0 0 0 0 14 15 1 6 0 0 0 16 17 1 6 0 0 0 18 19 1 6 0 0 0 20 21 1 1 0 0 0 23 24 2 0 0 0 0 36 34 1 0 0 0 0 34 32 1 0 0 0 0 32 30 1 0 0 0 0 30 28 1 0 0 0 0 28 26 1 0 0 0 0 26 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 6 0 0 0 30 31 1 1 0 0 0 32 33 1 1 0 0 0 34 35 1 6 0 0 0 36 37 1 6 0 0 0 38 39 1 6 0 0 0 M END > CHEBI:27722 > 24-epi-brassinolide > 3 > CHEBI:1308; CHEBI:19808 > 24-epi-Brassinolide > (22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one > C28H48O6 > 480.67712 > 480.34509 > 0 > [H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C > InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 > IXVMHGVQKLDRKH-QHBHMFGVSA-N > C11049 > C00000180 $$$$