Marvin 07301311312D 78 85 0 0 0 0 999 V2000 17.4090 -4.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4090 -5.2525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1179 -5.6634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1179 -4.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8385 -4.4268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8312 -5.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5444 -5.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2576 -5.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5512 -4.0166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2612 -4.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2761 -2.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5556 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9901 -3.2045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9770 -4.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7621 -4.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2629 -3.6366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.7831 -2.9576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6943 -5.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8278 -3.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2542 -3.6090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9831 -2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5449 -4.8417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9714 -4.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5338 -2.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7777 -2.1282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9793 -5.2529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9775 -4.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2627 -4.0161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5495 -4.4238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5478 -5.2504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2592 -5.6693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2579 -6.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8361 -4.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8317 -5.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2655 -3.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5560 -2.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2960 -1.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0602 -1.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0548 -0.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3520 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6306 -1.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9185 -2.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2010 -1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9239 -2.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0885 -3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4818 -1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1738 -0.7181 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1397 0.1053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.4098 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8356 0.5485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7977 1.3720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5656 0.1682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.2615 0.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5996 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9037 -1.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7997 -3.2289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7871 -2.4047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.0635 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4943 -1.9799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2141 -2.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9173 -1.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2266 -3.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5195 -3.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0508 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3298 -0.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7593 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3718 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6444 1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0689 1.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6115 2.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8811 2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1829 2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2198 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9546 1.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5242 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4512 2.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7547 2.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7916 1.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 25 38 1 0 0 0 0 2 18 1 1 0 0 0 38 39 2 0 0 0 0 8 10 1 0 0 0 0 38 40 1 0 0 0 0 5 19 1 1 0 0 0 40 41 1 0 0 0 0 9 10 1 0 0 0 0 41 42 1 0 0 0 0 10 20 1 1 0 0 0 42 43 1 0 0 0 0 3 6 1 0 0 0 0 42 44 1 0 0 0 0 13 21 1 1 0 0 0 16 45 1 1 0 0 0 5 4 1 0 0 0 0 9 22 1 6 0 0 0 5 6 1 0 0 0 0 14 23 1 6 0 0 0 17 24 1 6 0 0 0 9 12 1 0 0 0 0 17 25 1 0 0 0 0 10 14 1 0 0 0 0 26 18 1 1 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 47 55 1 0 0 0 0 26 27 1 0 0 0 0 13 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 6 0 0 0 57 59 1 0 0 0 0 59 46 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 1 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 56 63 1 0 0 0 0 28 29 1 0 0 0 0 58 64 1 0 0 0 0 29 30 1 0 0 0 0 64 65 2 0 0 0 0 30 31 1 0 0 0 0 64 66 1 0 0 0 0 56 45 1 1 0 0 0 2 3 1 0 0 0 0 49 67 1 0 0 0 0 67 68 1 0 0 0 0 5 9 1 0 0 0 0 67 69 2 0 0 0 0 31 32 1 6 0 0 0 68 70 2 0 0 0 0 6 7 2 0 0 0 0 70 71 1 0 0 0 0 29 33 1 6 0 0 0 71 72 2 0 0 0 0 14 15 1 0 0 0 0 72 73 1 0 0 0 0 30 34 1 1 0 0 0 73 74 2 0 0 0 0 74 68 1 0 0 0 0 15 16 1 0 0 0 0 73 75 1 0 0 0 0 28 35 1 1 0 0 0 72 76 1 0 0 0 0 16 17 1 0 0 0 0 76 77 1 0 0 0 0 35 36 1 0 0 0 0 75 78 1 0 0 0 0 17 13 1 0 0 0 0 25 37 1 6 0 0 0 M END > CHEBI:65621 > 3beta-[(beta-D-glucopyranosyl)oxy]-17alpha-hydroxy-16beta-[(O-(2-O-3,4-dimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one > A steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a β-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-β-D-xylopyranosyl]-α-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits antineoplastic activity. > 3 > (3beta,16beta,20R)-16-({2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl}oxy)-17-hydroxy-22-oxocholest-5-en-3-yl beta-D-glucopyranoside > C54H80O21 > 1065.20040 > 1064.51921 > 0 > [H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(OC)c(OC)c3)[C@H]2OC(C)=O)[C@]1(O)[C@@H](C)C(=O)CCC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C54H80O21/c1-25(2)9-13-34(57)26(3)54(65)40(21-33-31-12-11-29-20-30(15-17-52(29,5)32(31)16-18-53(33,54)6)71-49-44(63)43(62)42(61)39(22-55)72-49)73-51-47(70-27(4)56)45(36(59)24-69-51)75-50-46(41(60)35(58)23-68-50)74-48(64)28-10-14-37(66-7)38(19-28)67-8/h10-11,14,19,25-26,30-33,35-36,39-47,49-51,55,58-63,65H,9,12-13,15-18,20-24H2,1-8H3/t26-,30-,31+,32-,33-,35+,36-,39+,40-,41-,42+,43-,44+,45-,46+,47+,49+,50-,51-,52-,53-,54+/m0/s1 > LCNZQZQWMXUXKA-MKWWFOLFSA-N > 11515577; 12398536 $$$$