Ketcher 10251617072D 1 1.00000 0.00000 0 38 42 0 1 0 999 V2000 22.4900 -9.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9349 -8.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9350 -6.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2376 -6.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2299 -5.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3873 -6.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5296 -6.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3721 -4.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5220 -5.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6360 -6.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4111 -7.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6360 -7.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5294 -8.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7178 -6.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7177 -8.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6360 -8.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7870 -6.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7870 -7.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7290 -9.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0719 -4.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9442 -5.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0719 -6.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0719 -3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9442 -6.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9442 -3.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7787 -4.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7787 -3.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2376 -7.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9063 -4.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1995 -4.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0719 -5.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9537 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8117 -1.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1051 -1.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7976 -2.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5296 -7.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6360 -5.5656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.3873 -5.5454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 2 18 1 0 0 0 3 17 2 0 0 0 4 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 16 1 1 0 0 14 17 1 0 0 0 15 18 2 0 0 0 17 18 1 0 0 0 15 19 1 0 0 0 5 4 1 0 0 0 22 4 1 0 0 0 4 28 1 1 0 0 20 5 1 0 0 0 5 30 1 6 0 0 23 20 1 0 0 0 21 20 1 0 0 0 20 31 1 1 0 0 24 21 1 0 0 0 26 21 1 0 0 0 21 29 1 1 0 0 24 22 1 0 0 0 25 23 1 0 0 0 27 25 1 0 0 0 27 26 1 0 0 0 25 32 1 0 0 0 32 33 1 0 0 0 32 34 2 0 0 0 25 35 1 1 0 0 7 36 1 1 0 0 10 37 1 6 0 0 6 38 1 6 0 0 M END > CHEBI:132380 > cangoronin > A pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. > 3 > Cangoronine > (2R,4aS,6aR,6bS,8aR,12aS,12bR,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,11,12,12a,12b,13,14,14a,14b-icosahydropicene-2-carboxylic acid > C30H44O5 > 484.668 > 484.31887 > 0 > O=C[C@@]12[C@]([C@]3([C@@]([C@@]4([C@@](CC3)([C@@]5(C[C@@](CC[C@@]5(CC4)C)(C(O)=O)C)[H])C)C)(CC1)[H])C)(CC(=O)C(O)=C2C)[H] > InChI=1S/C30H44O5/c1-18-23(33)19(32)15-21-27(4)12-14-29(6)22-16-26(3,24(34)35)10-9-25(22,2)11-13-28(29,5)20(27)7-8-30(18,21)17-31/h17,20-22,33H,7-16H2,1-6H3,(H,34,35)/t20-,21-,22+,25+,26+,27+,28+,29-,30-/m0/s1 > CDOKUYLTAYCBST-XBBQATOGSA-N > 138884-84-1 > 4891672 > C00036873 > 338605 > 10993235; 18996177 $$$$