Ketcher 01091707502D 1 1.00000 0.00000 0 34 37 0 1 0 999 V2000 3.3023 -28.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -29.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -29.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -29.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -28.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 -27.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -29.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -29.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -28.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -27.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 -27.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 -26.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -26.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -26.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -27.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 -25.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 -29.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -30.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -30.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6606 -29.7748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 -28.7755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 -28.8103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 -27.2584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6132 -26.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2134 -27.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6134 -28.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6132 -25.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4302 -24.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2982 -25.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1662 -24.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0342 -25.4805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1662 -23.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7424 -24.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5866 -26.7146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 5 10 1 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 10 14 1 0 0 0 5 15 1 1 0 0 12 16 1 1 0 0 2 17 1 6 0 0 4 18 1 1 0 0 7 19 1 1 0 0 8 20 1 6 0 0 10 21 1 6 0 0 11 22 1 6 0 0 9 23 1 1 0 0 24 12 1 0 0 0 11 12 1 0 0 0 25 24 1 0 0 0 26 11 1 0 0 0 26 25 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 27 33 1 6 0 0 24 34 1 6 0 0 M END > CHEBI:81243 > alpha-muricholic acid > A member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have β- and α- configuration respectively. > 3 > 5beta-Cholanic acid-3alpha,6beta,7alpha-triol; (3alpha,5beta,6beta,7alpha)-3,6,7-trihydroxycholan-24-oic acid > 3alpha,6beta,7alpha-trihydroxy-5beta-cholan-24-oic acid > C24H40O5 > 408.572 > 408.28757 > 0 > C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(O)=O)C)[H])[H])[H])C)[H])O > 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)/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 > DKPMWHFRUGMUKF-GDYCBZMLSA-N > 2393-58-0 > C17647 > LMST04010066 > 11246608; 20671298; 3304341; 3667558 $$$$