Marvin 07170615302D 34 37 0 0 1 0 999 V2000 -1.7029 0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2739 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 -0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2739 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -0.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4405 0.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1550 1.0415 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1550 1.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 1.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -1.0210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1318 -1.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -1.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -1.0210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9884 -1.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 3.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 2.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 1.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4405 1.4540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4405 2.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 2.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5698 2.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 12 14 1 0 0 0 0 14 7 1 0 0 0 0 10 6 1 0 0 0 0 5 10 1 0 0 0 0 10 12 1 0 0 0 0 12 21 1 0 0 0 0 23 5 1 0 0 0 0 5 9 1 1 0 0 0 5 1 1 0 0 0 0 30 8 1 0 0 0 0 6 31 1 0 0 0 0 8 7 1 0 0 0 0 4 21 1 0 0 0 0 23 3 1 0 0 0 0 23 4 1 0 0 0 0 2 1 1 0 0 0 0 19 3 1 0 0 0 0 19 2 1 0 0 0 0 10 11 1 6 0 0 0 12 13 1 1 0 0 0 14 17 1 6 0 0 0 15 16 1 1 0 0 0 30 18 1 6 0 0 0 19 20 1 6 0 0 0 21 22 2 0 0 0 0 23 24 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 33 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 6 0 0 0 33 34 1 6 0 0 0 M END > CHEBI:16390 > 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid > 3 > CHEBI:20210; CHEBI:1688; CHEBI:20209 > 7-oxodeoxycholic acid; 7-ketodeoxycholic acid; 3alpha,12alpha-diol-7-one-5beta-cholanoic acid; 3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate; 3alpha,12alpha-dihydroxy-7-keto-5beta-cholanoic acid; (3alpha,5beta,12alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid > 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oic acid > C24H38O5 > 406.55552 > 406.27192 > 0 > [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O > InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 > RHCPKKNRWFXMAT-RRWYKFPJSA-N > 3224679 > 911-40-0 > 911-40-0 > C04643 > LMST04010184 $$$$