Marvin 01110812192D 35 38 0 0 1 0 999 V2000 -1.7029 0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -1.0210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4405 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2739 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -1.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2739 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -0.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4405 0.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1550 1.0415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1550 1.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 2.1214 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7976 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 2.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0830 2.5339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0830 3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 1.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6541 1.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -1.0210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1318 -1.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -2.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 18 1 0 0 0 0 18 30 1 0 0 0 0 18 8 1 0 0 0 0 17 15 1 0 0 0 0 17 9 1 0 0 0 0 13 7 1 0 0 0 0 13 6 1 0 0 0 0 15 13 1 0 0 0 0 15 5 1 0 0 0 0 6 4 1 0 0 0 0 6 11 1 1 0 0 0 6 1 1 0 0 0 0 10 30 1 0 0 0 0 7 8 1 0 0 0 0 10 9 1 0 0 0 0 34 5 1 0 0 0 0 4 3 1 0 0 0 0 4 34 1 0 0 0 0 2 1 1 0 0 0 0 32 3 1 0 0 0 0 32 2 1 0 0 0 0 4 12 1 6 0 0 0 13 14 1 6 0 0 0 15 16 1 1 0 0 0 17 20 1 6 0 0 0 18 19 1 1 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 27 30 1 0 0 0 0 23 28 1 0 0 0 0 25 23 1 0 0 0 0 23 24 1 0 0 0 0 27 26 1 6 0 0 0 28 29 1 1 0 0 0 30 31 1 6 0 0 0 32 33 1 1 0 0 0 34 35 2 0 0 0 0 M END > CHEBI:20747 > 6-oxocampestanol > 3 > 6-oxocampestanol; (24R)-3beta-hydroxy-5alpha-ergostan-6-one > 6-oxo-5alpha-campestan-3beta-ol > C28H48O2 > 416.67952 > 416.36543 > 0 > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C > InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1 > NBJZGNFIZZWBOJ-JSHJXQBASA-N > 7415873 > C15789 > C00007273 > LMST01030133 $$$$