Ketcher 01111812362D 1 1.00000 0.00000 0 27 29 0 1 0 999 V2000 4.4979 -8.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 -9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -10.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 -10.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -10.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 -10.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -8.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 -9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 -10.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 -8.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9765 -7.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 -7.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -7.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8462 -7.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7159 -7.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8462 -9.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -8.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -11.2011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 -9.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1068 -8.3096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -10.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -7.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 -8.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 -7.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -11.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 -11.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 19 1 1 0 0 3 4 1 0 0 0 4 1 1 0 0 0 4 18 1 6 0 0 6 5 1 0 0 0 3 6 1 0 0 0 7 2 1 0 0 0 4 8 1 0 0 0 8 14 1 0 0 0 8 20 1 1 0 0 8 9 1 0 0 0 5 9 1 0 0 0 9 11 1 0 0 0 9 21 1 6 0 0 3 10 1 0 0 0 10 7 1 0 0 0 11 12 1 0 0 0 11 17 1 1 0 0 13 12 2 0 0 0 12 15 1 0 0 0 14 13 1 0 0 0 15 16 2 0 0 0 7 22 1 6 0 0 14 23 2 0 0 0 2 24 1 6 0 0 1 25 1 6 0 0 26 10 1 0 0 0 27 10 1 0 0 0 M END > CHEBI:72666 > (+)-phytocassane B > A phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2α position. > 3 > phytocassane B; (1S,4aR,4bR,5R,6S,7S,8aR,10aR)-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one; (1S,4aR,4bR,5R,6S,7S,8aR,10aR)-2-ethenyl-5,6,7-trihydroxy-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one; (1alpha,2alpha,3alpha,5beta,8alpha,9beta,10alpha,14beta)-1,2,3-trihydroxy-14-methyl-13-vinylpodocarp-12-en-11-one > 1alpha,2alpha,3alpha-trihydroxy-14beta-methyl-13-vinyl-5beta,8alpha,9beta,10alpha,14beta-podocarp-12-en-11-one > C20H30O4 > 334.451 > 334.21441 > 0 > [C@@H]1([C@H]([C@H](C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)O)O)O > InChI=1S/C20H30O4/c1-6-11-9-13(21)15-12(10(11)2)7-8-14-19(3,4)17(23)16(22)18(24)20(14,15)5/h6,9-10,12,14-18,22-24H,1,7-8H2,2-5H3/t10-,12-,14-,15+,16+,17-,18+,20-/m1/s1 > XFRCVLKGZMPUFQ-SUIMNPQMSA-N > 15793552 $$$$