Marvin 07011015492D 33 36 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 -0.9884 -1.0210 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 3.3686 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 2.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 2.1214 0.0000 C 0 0 1 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 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 0 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 2 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 0.4405 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 4.0830 3.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 2.1214 0.0000 O 0 5 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 29 1 0 0 0 0 13 15 1 0 0 0 0 15 8 1 0 0 0 0 11 7 1 0 0 0 0 6 11 1 0 0 0 0 11 13 1 0 0 0 0 13 27 1 0 0 0 0 4 6 1 0 0 0 0 6 10 1 1 0 0 0 6 1 1 0 0 0 0 23 9 1 0 0 0 0 7 29 1 0 0 0 0 9 8 1 0 0 0 0 5 27 1 0 0 0 0 4 3 2 0 0 0 0 4 5 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 32 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 2 0 0 0 0 27 28 1 6 0 0 0 29 30 1 6 0 0 0 32 31 2 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 33 -1 M END > CHEBI:58803 > 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate > Conjugate base of 7α,12α-dihydroxy-3-oxochol-4-en-24-oic acid. > 3 > 7-alpha,12-alpha-dihydroxy-3-oxochol-4-en-24-oate; (7alpha,12alpha)-7,12-dihydroxy-3-oxochol-4-en-24-oate > 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oate > C24H35O5 > 403.53170 > 403.24900 > -1 > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC([O-])=O > InChI=1S/C24H36O5/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/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 > ZZUMXQCSMJCDDC-DFQOQHGMSA-M $$$$