Marvin 06121312162D 35 40 0 0 1 0 999 V2000 16.8596 -16.1437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5883 -16.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4419 -15.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5564 -15.3209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.8098 -15.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9488 -15.4864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4171 -14.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2282 -18.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2291 -18.8782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9415 -19.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9398 -17.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6522 -18.0518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6541 -18.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3655 -19.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0797 -18.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3618 -17.6354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0797 -18.0494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0769 -16.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3573 -16.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7948 -16.8088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7925 -17.6382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5806 -17.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5845 -16.5547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.0688 -17.2265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0737 -15.8866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8561 -16.9774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6440 -17.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7887 -15.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0732 -17.2214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7869 -18.4623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5128 -17.2658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0763 -17.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8210 -15.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5156 -19.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3577 -18.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 4 7 1 6 0 0 0 1 2 1 1 0 0 0 1 6 1 6 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 20 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 23 20 1 0 0 0 0 23 24 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 24 26 1 0 0 0 0 1 25 1 0 0 0 0 25 23 1 0 0 0 0 1 26 1 0 0 0 0 12 27 1 1 0 0 0 8 9 1 0 0 0 0 20 28 1 1 0 0 0 12 16 1 0 0 0 0 17 29 1 1 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 21 30 1 6 0 0 0 15 17 1 0 0 0 0 23 31 1 6 0 0 0 16 17 1 0 0 0 0 24 32 1 6 0 0 0 25 33 1 6 0 0 0 9 34 1 1 0 0 0 16 35 1 6 0 0 0 M END > CHEBI:4629 > diosgenin > A sapogenin that is spirostan which is substituted by a hydroxy group at the 3β position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. > 3 > CHEBI:67838 > nitogenin; diosgenin; (25R)-spirost-5-en-3beta-ol; (20R,25R)-spirost-5-en-3beta-ol > (3beta,25R)-spirost-5-en-3-ol > C27H42O3 > 414.62060 > 414.31340 > 0 > [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2 > InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 > WQLVFSAGQJTQCK-VKROHFNGSA-N > 512-04-9 > 94582 > 512-04-9 > C08898 > C00003576 > LMST01080037 > Diosgenin > 20622501; 21990007; 22266324; 22719792; 22754381; 22837815; 22901014; 22904823; 23246979; 23302635; 23423339; 21391660 $$$$