Ketcher 10271513232D 1 1.00000 0.00000 0 40 44 0 1 0 999 V2000 7.8018 -8.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 -9.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -7.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 -8.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0652 -9.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 -7.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5382 -8.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6699 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5381 -9.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6701 -6.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5384 -6.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4064 -7.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4065 -6.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3599 -7.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9491 -7.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3601 -6.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4123 -5.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 -7.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 -9.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -6.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 -10.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5426 -7.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4123 -8.5763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 -9.9654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4347 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -10.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 -10.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 -11.3153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3545 -5.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2199 -4.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4834 -4.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0909 -5.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9564 -4.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8274 -5.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9508 -3.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8331 -6.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6929 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3208 -6.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 -6.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 6 4 1 0 0 0 6 5 1 0 0 0 2 1 1 0 0 0 9 2 1 0 0 0 10 8 1 0 0 0 10 9 1 0 0 0 11 7 1 0 0 0 8 7 1 0 0 0 12 11 1 0 0 0 13 8 1 0 0 0 14 12 1 0 0 0 15 13 1 0 0 0 14 13 1 0 0 0 16 15 1 0 0 0 17 14 1 0 0 0 17 16 1 0 0 0 14 18 1 1 0 0 1 19 1 1 0 0 7 1 1 0 0 0 7 19 1 1 0 0 6 20 1 1 0 0 3 21 2 0 0 0 9 22 2 0 0 0 8 23 1 6 0 0 13 24 1 6 0 0 2 25 1 6 0 0 4 26 1 1 0 0 27 4 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 17 30 1 0 0 0 30 31 1 0 0 0 30 32 1 6 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 36 2 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 17 39 1 6 0 0 11 40 1 6 0 0 M END > CHEBI:88298 > FR171456 > A steroid acid that is 9β,19-cyclo-5α-ergost-24(28)-ene-4α-carboxylic acid which is substituted by hydroxy groups at the 3β, 8α, and 11α positions, by a methyl group at the 4β position, and by oxo groups at positions 1 and 6. It is a cholesterol and ergosterol synthesis inhibitor isolated from the fungus Sporormiella minima that specifically targets the enzyme, sterol-4-alpha-carboxylate-3-dehydrogenase, encoded by ERG26 in budding yeast, and NSDHL in humans. > 3 > (3beta,4alpha,5alpha,8alpha,9beta,11alpha)-3,8,11-trihydroxy-4-methyl-1,6-dioxo-9,19-cycloergost-24(28)-ene-4-carboxylic acid > 3beta,8alpha,11alpha-trihydroxy-4-methyl-1,6-dioxo-9beta,19-cyclo-5alpha-ergost-24(28)-ene-4alpha-carboxylic acid > C30H44O7 > 516.667 > 516.30870 > 0 > [C@]123C(C[C@@H]([C@@]([C@@]1(C(C[C@]4([C@]2([C@@H](C[C@]5([C@]4(CC[C@@]5([C@@H](CCC(C(C)C)=C)C)[H])[H])C)O)C3)O)=O)[H])(C)C(O)=O)O)=O > InChI=1S/C30H44O7/c1-15(2)16(3)7-8-17(4)18-9-10-20-26(18,5)13-23(34)29-14-28(29)22(33)11-21(32)27(6,25(35)36)24(28)19(31)12-30(20,29)37/h15,17-18,20-21,23-24,32,34,37H,3,7-14H2,1-2,4-6H3,(H,35,36)/t17-,18-,20-,21+,23-,24+,26-,27-,28+,29+,30+/m1/s1 > JAHGNOXPMXOEJS-BSPLYONXSA-N > 15217189; 15217190; 26456460 $$$$