Marvin 06131310282D 79 88 0 0 1 0 999 V2000 12.1515 -14.2340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1515 -15.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4369 -13.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4369 -15.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -14.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -15.0591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8660 -13.8216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5805 -14.2341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8660 -15.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5804 -15.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8661 -12.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5807 -12.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2950 -13.8217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2950 -12.9967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0795 -14.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5645 -13.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0798 -12.7418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3492 -13.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3493 -12.3297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5649 -12.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3496 -11.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1339 -12.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1343 -11.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6190 -11.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1526 -13.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5841 -13.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2997 -12.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3102 -11.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8470 -10.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5626 -11.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2760 -10.8321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2739 -10.0071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9916 -11.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9874 -9.5928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.7050 -10.8284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7029 -10.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1328 -10.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5543 -9.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4171 -9.5868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9857 -8.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4171 -11.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4171 -12.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 -14.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2997 -14.6466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0751 -13.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5622 -14.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0055 -15.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2895 -15.0718 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5766 -15.4870 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2863 -14.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8605 -15.0772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5702 -13.8369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8573 -14.2522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5797 -16.3119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8666 -16.7272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1476 -15.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1507 -16.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5671 -13.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1412 -13.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 -17.5521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1568 -17.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4378 -16.7324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4408 -17.5574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7213 -16.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 -18.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5841 -17.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 -17.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2799 -12.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -13.0163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4290 -12.6025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8579 -12.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 -11.7774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8595 -11.7801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1458 -11.3663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5741 -11.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -13.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1427 -10.5412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5753 -10.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -11.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 2 1 1 0 0 0 0 9 2 2 0 0 0 0 10 8 1 0 0 0 0 10 9 1 0 0 0 0 11 7 1 0 0 0 0 8 7 1 0 0 0 0 12 11 1 0 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 17 16 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 20 19 1 0 0 0 0 19 21 1 6 0 0 0 19 22 1 1 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 24 23 1 0 0 0 0 1 25 1 1 0 0 0 8 26 1 1 0 0 0 14 27 1 1 0 0 0 20 28 1 6 0 0 0 29 23 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 1 0 0 0 32 31 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 23 37 1 1 0 0 0 32 38 1 6 0 0 0 36 39 1 6 0 0 0 34 40 1 1 0 0 0 35 41 1 1 0 0 0 41 42 1 0 0 0 0 7 43 1 6 0 0 0 13 44 1 6 0 0 0 17 45 1 6 0 0 0 16 46 1 6 0 0 0 6 47 1 1 0 0 0 48 47 1 1 0 0 0 49 48 1 0 0 0 0 50 48 1 0 0 0 0 53 51 1 0 0 0 0 53 52 1 0 0 0 0 49 54 1 6 0 0 0 51 49 1 0 0 0 0 55 54 1 1 0 0 0 51 56 1 1 0 0 0 52 50 1 0 0 0 0 52 58 1 1 0 0 0 53 59 1 6 0 0 0 60 55 1 0 0 0 0 57 55 1 0 0 0 0 61 60 1 0 0 0 0 62 57 1 0 0 0 0 63 61 1 0 0 0 0 63 62 1 0 0 0 0 62 64 1 6 0 0 0 61 65 1 6 0 0 0 60 66 1 6 0 0 0 63 67 1 1 0 0 0 58 68 1 0 0 0 0 69 59 1 1 0 0 0 70 69 1 0 0 0 0 71 69 1 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 74 72 1 0 0 0 0 74 73 1 0 0 0 0 73 75 1 1 0 0 0 70 76 1 6 0 0 0 74 77 1 6 0 0 0 75 78 1 0 0 0 0 72 79 1 1 0 0 0 M END > CHEBI:2937 > avenacoside A > A steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted into its β-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl α-L-rhamnopyranosyl-(1→2)-[β-D-glucopyranosyl-(1→4)]-β-D-glucopyranoside derivative. > 3 > nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside; avenacoside A > (3beta,22S,25S)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy}-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside > C51H82O23 > 1063.18300 > 1062.52469 > 0 > [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-45-39(62)35(58)32(55)21(2)66-45)41(64)42(30(18-54)70-47)71-46-40(63)37(60)34(57)29(17-53)69-46/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1 > XNKSKPFVXMYCKU-QTPGKRPGSA-N > 22997420 > C08887 > C00003564 > IND20378448; IND20378495; IND43646188 > 11043466; 21240840; 22972708 $$$$