Ketcher 01272113062D 1 1.00000 0.00000 0 38 42 0 1 0 999 V2000 8.0419 -14.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 -13.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7738 -14.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7738 -15.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 -15.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0419 -15.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -15.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9079 -16.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0418 -16.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 -15.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5060 -15.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5060 -14.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 -13.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6399 -12.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5060 -12.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3719 -12.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3719 -13.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2379 -14.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1041 -13.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1041 -12.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2380 -12.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2383 -11.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1042 -10.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9701 -11.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9701 -12.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6052 -9.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6053 -9.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2380 -13.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9700 -13.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8360 -12.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3719 -14.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 -14.7803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5060 -13.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7738 -16.2803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7738 -13.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9700 -14.2804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0418 -17.2802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3596 -14.7444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 6 1 0 0 0 6 7 1 1 0 0 5 8 1 1 0 0 5 9 1 6 0 0 4 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 15 14 1 0 0 0 16 15 2 0 0 0 17 16 1 0 0 0 12 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 16 21 1 0 0 0 21 22 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 25 24 1 0 0 0 20 25 1 0 0 0 23 26 1 0 0 0 23 27 1 0 0 0 21 28 1 1 0 0 20 29 1 1 0 0 29 30 1 0 0 0 17 31 1 6 0 0 13 32 1 6 0 0 12 33 1 1 0 0 4 34 1 6 0 0 3 35 1 1 0 0 29 36 2 0 0 0 9 37 2 0 0 0 19 38 1 6 0 0 M CHG 1 30 -1 M END > CHEBI:167136 > quillate > A monocarboxylic acid anion that is the conjugate base of quillaic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3. > 3 > quillate; quillaic acid anion > 3beta,16alpha-dihydroxy-23-oxoolean-12-en-28-oate > C30H45O5 > 485.686 > 485.32725 > -1 > [H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C([O-])=O > InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/p-1/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 > MQUFAARYGOUYEV-UAWZMHPWSA-M > 17172290 $$$$