Mrv0541 11201315582D 39 44 0 0 0 0 999 V2000 -0.8339 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 0.8797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1032 1.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 -1.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 -2.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -2.6014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0359 -0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -1.3674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9007 -2.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9011 -1.3759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8842 0.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -0.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -0.1494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1833 -0.9714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4043 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 0.0961 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6829 1.0411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2271 0.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 0.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -0.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -3.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -1.7801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -0.5503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -1.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -0.0465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0224 2.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 1.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6179 -2.6063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3257 -2.1989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3247 -3.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 0.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 1.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 2 1 1 0 0 0 8 10 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 1 0 0 0 35 9 1 0 0 0 0 11 9 1 0 0 0 0 10 11 1 0 0 0 0 2 3 1 1 0 0 0 4 5 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 4 7 1 0 0 0 0 7 25 2 0 0 0 0 6 5 1 0 0 0 0 6 26 1 1 0 0 0 10 13 1 0 0 0 0 8 27 1 1 0 0 0 11 15 1 0 0 0 0 10 28 1 6 0 0 0 14 12 1 0 0 0 0 11 29 1 1 0 0 0 12 13 1 0 0 0 0 15 30 1 6 0 0 0 15 14 1 0 0 0 0 14 31 1 1 0 0 0 36 6 1 0 0 0 0 21 32 2 0 0 0 0 8 7 1 0 0 0 0 23 33 1 0 0 0 0 36 8 1 0 0 0 0 22 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 35 37 1 1 0 0 0 2 1 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 38 1 6 0 0 0 18 17 1 0 0 0 0 19 39 1 6 0 0 0 14 18 1 0 0 0 0 M END > CHEBI:10041 > withanolide D > A withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4β,5β,6β,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. > 3 > CHEBI:66324 > Withanolide D; 4beta,20alpha-dihydroxy-1-oxo-5beta,6beta-epoxy-20S,22R-witha-2,24-dienolide > (4beta,5beta,6beta,22R)-4,20-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione > C28H38O6 > 470.59770 > 470.26684 > 0 > CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C > InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 > SASUFNRGCZMRFD-JCUIILOWSA-N > 30655-48-2 > 5173298 > 30655-48-2 > C08842 > C00003677 > 1125091; 17103214; 20836852; 22479585; 22695853; 17417907 $$$$