Mrv0541 08121410112D 33 36 0 0 1 0 999 V2000 4.0428 -4.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -5.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -6.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 -6.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -5.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4718 -4.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 -3.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 -5.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -4.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4718 -4.8662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4718 -5.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 -5.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1862 -4.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -4.8662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9007 -4.0412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9007 -3.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -5.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1142 -2.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 -2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 -2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 -2.9613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6852 -3.7863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3998 -3.3738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -6.1037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6140 -6.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 -6.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9007 -6.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -6.1037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7573 -6.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8286 -2.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8286 -1.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5431 -2.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 7 1 0 0 0 0 13 15 1 0 0 0 0 15 8 1 0 0 0 0 11 6 1 0 0 0 0 5 11 1 0 0 0 0 11 13 1 0 0 0 0 13 27 1 0 0 0 0 29 5 1 0 0 0 0 5 10 1 1 0 0 0 5 1 1 0 0 0 0 23 9 1 0 0 0 0 6 7 1 0 0 0 0 9 8 1 0 0 0 0 4 27 1 0 0 0 0 29 3 1 0 0 0 0 29 4 1 0 0 0 0 2 1 1 0 0 0 0 25 3 1 0 0 0 0 25 2 1 0 0 0 0 11 12 1 6 0 0 0 13 14 1 1 0 0 0 15 18 1 6 0 0 0 16 17 1 1 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 22 20 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 6 0 0 0 23 24 1 6 0 0 0 25 26 1 1 0 0 0 27 28 2 0 0 0 0 29 30 1 1 0 0 0 31 33 1 0 0 0 0 31 32 2 0 0 0 0 M END > CHEBI:82678 > 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid > A monohydroxy-5?-cholanic acid that is (5?)-cholan-24-oic acid substituted by ?-hydroxy and oxo groups at positions 3 and 7 respectively. > 3 > (3beta,5beta)-3-hydroxy-7-oxocholan-24-oic acid > C24H38O4 > 390.55610 > 390.27701 > 0 > C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O > InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1 > DXOCDBGWDZAYRQ-QCXZXCEPSA-N > 3222784 > LMST04010151 $$$$