Marvin 03281315472D 39 43 0 0 0 0 999 V2000 -2.1623 -2.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -1.8144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9873 -2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2842 -1.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5687 -0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -0.5754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8525 -1.4042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1382 -1.8153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4203 -1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 -0.1578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4256 -0.5759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4179 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 0.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.1649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9904 -0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 1.0639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7171 0.6397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4332 1.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 1.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 2.2831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0222 1.8849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8609 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -0.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 -1.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -3.2466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -2.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 0.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 3.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -0.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -2.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -0.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 0.2366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 6 0 0 0 5 2 1 0 0 0 0 2 8 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 6 0 0 0 5 27 1 1 0 0 0 7 6 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 6 0 0 0 9 10 1 0 0 0 0 9 29 1 1 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 6 0 0 0 12 16 1 0 0 0 0 12 30 1 1 0 0 0 15 13 2 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 6 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 1 0 0 0 20 34 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 6 0 0 0 24 33 1 1 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > CHEBI:73058 > madecassic acid > A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2α,3β,6β stereoisomer). > 3 > brahmic acid; 6beta-hydroxyasiatic acid > (2alpha,3beta,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oic acid > C30H48O6 > 504.69850 > 504.34509 > 0 > [H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O > InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 > PRAUVHZJPXOEIF-AOLYGAPISA-N > 18449-41-7 > 3041357 > 18449-41-7 > 22816768; 22966846; 23346217 $$$$