Ketcher 10131614462D 1 1.00000 0.00000 0 34 37 0 1 0 999 V2000 7.0383 -4.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 -5.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0383 -6.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7664 -6.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 -5.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7664 -3.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4432 -5.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0298 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 -4.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7664 -4.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7664 -5.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6303 -5.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6303 -4.4607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 -4.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 -3.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 -5.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4061 -3.1463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 -6.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 -6.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6303 -6.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4943 -6.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 -6.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 -7.4539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4432 -3.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6303 -3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4456 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1739 -2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3097 -2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0378 -2.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0378 -1.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9018 -2.6616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7665 -7.9527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5822 -2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 12 14 1 0 0 0 14 7 1 0 0 0 10 6 1 0 0 0 5 10 1 0 0 0 10 12 1 0 0 0 12 21 1 0 0 0 23 5 1 0 0 0 5 9 1 1 0 0 5 1 1 0 0 0 25 8 1 0 0 0 6 26 1 0 0 0 8 7 1 0 0 0 4 21 1 0 0 0 23 3 1 0 0 0 23 4 1 0 0 0 2 1 1 0 0 0 19 3 1 0 0 0 19 2 1 0 0 0 10 11 1 6 0 0 12 13 1 1 0 0 14 17 1 6 0 0 15 16 1 1 0 0 25 18 1 6 0 0 19 20 1 6 0 0 21 22 1 6 0 0 23 24 1 1 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 27 29 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 4 33 1 6 0 0 27 34 1 6 0 0 M CHG 1 32 -1 M END > CHEBI:133661 > hyocholate > A bile acid anion that is the conjugate base of hyocholic acid, obtained bye deprotonation of the carboxy group; major species at pH 7.3. > 3 > hyocholic acid; hyocholate; gamma-muricholate; alpha-hyocholate; (3alpha,5beta,6alpha,7alpha)-3,6,7-trihydroxycholan-24-oate > 3alpha,6alpha,7alpha-trihydroxy-5beta-cholan-24-oate > C24H39O5 > 407.564 > 407.28030 > -1 > C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)[H])C > InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 > DKPMWHFRUGMUKF-KWXDGCAGSA-M $$$$