Marvin 11281211202D 71 79 0 0 0 0 999 V2000 5.6125 -20.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 -20.1739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1920 -20.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1926 -21.4035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -20.1730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7791 -20.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -19.3601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7749 -18.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1918 -18.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 -19.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -18.1340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0608 -17.7244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3530 -18.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -16.9079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3468 -16.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7637 -16.4950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7623 -15.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 -16.9026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4778 -17.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -16.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1794 -15.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -19.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -20.1605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0410 -20.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0410 -18.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7593 -19.3313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7606 -20.1605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4739 -20.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1913 -20.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4712 -18.9128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1877 -19.3321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1876 -17.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4714 -18.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -18.0894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8990 -18.9234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6077 -19.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3309 -18.9351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6259 -17.6796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3356 -18.1079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0623 -17.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0748 -16.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3570 -16.4456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6307 -16.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7521 -18.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1817 -18.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 -20.9854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4710 -19.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0471 -19.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3865 -18.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9222 -18.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8924 -19.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9046 -17.2605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9420 -15.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7711 -15.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -18.5389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -21.8325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5329 -22.6491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8442 -23.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1194 -22.6990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0913 -21.8807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7852 -21.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -23.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -23.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 -23.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 -21.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -21.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -21.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4376 -21.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 -21.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4730 -19.5968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5798 -15.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34 35 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 1 0 0 0 14 16 1 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 38 39 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 1 0 0 0 20 21 1 0 0 0 0 11 19 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 23 1 1 1 0 0 0 11 8 1 1 0 0 0 26 44 1 1 0 0 0 22 23 1 0 0 0 0 31 45 1 1 0 0 0 27 46 1 6 0 0 0 2 1 1 0 0 0 0 30 47 1 6 0 0 0 2 3 1 0 0 0 0 37 48 1 6 0 0 0 3 4 1 6 0 0 0 34 49 1 1 0 0 0 39 50 1 1 0 0 0 22 25 1 0 0 0 0 49 50 1 0 0 0 0 23 24 1 0 0 0 0 35 51 1 6 0 0 0 24 27 1 0 0 0 0 38 52 1 1 0 0 0 26 25 1 0 0 0 0 42 53 1 6 0 0 0 26 27 1 0 0 0 0 42 54 1 1 0 0 0 3 5 1 0 0 0 0 7 55 1 6 0 0 0 5 6 1 1 0 0 0 56 4 1 0 0 0 0 56 57 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 29 31 1 0 0 0 0 57 62 1 6 0 0 0 30 31 1 0 0 0 0 59 63 1 6 0 0 0 7 9 1 0 0 0 0 58 64 1 1 0 0 0 9 10 1 0 0 0 0 60 65 1 1 0 0 0 2 10 1 0 0 0 0 65 66 1 0 0 0 0 11 12 1 0 0 0 0 56 67 1 6 0 0 0 30 33 1 0 0 0 0 24 68 1 0 0 0 0 31 35 1 0 0 0 0 24 69 1 0 0 0 0 34 32 1 0 0 0 0 2 70 1 6 0 0 0 32 33 1 0 0 0 0 54 71 1 0 0 0 0 M END > CHEBI:65429 > ardisianoside E > A triterpenoid saponin that is (3β,16αα)-13,28-epoxyoleanane-3,16,30-triol with a β-D-Glcp-(1→2)-[β-D-Glcp-(1→4)]-α-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. > 3 > CHEBI:69610 > (3beta,16alpha)-16,30-dihydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside > C47H78O18 > 931.11140 > 930.51882 > 0 > [H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CC[C@](C)(CO)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C47H78O18/c1-41(2)25-7-11-44(5)26(8-12-47-27-15-42(3,20-50)13-14-46(27,21-60-47)28(51)16-45(44,47)6)43(25,4)10-9-29(41)64-40-37(65-39-36(58)34(56)31(53)23(18-49)62-39)32(54)24(19-59-40)63-38-35(57)33(55)30(52)22(17-48)61-38/h22-40,48-58H,7-21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1 > QMDCUVOUEVYVPH-CDLHYRBUSA-N > 11058766 > 17243725; 21928797 $$$$