Marvin 07100617112D 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 -0.2739 -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 0.4405 1.4540 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 2 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 1.2251 2.5339 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 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 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 -0.9884 -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 4.0830 2.5339 0.0000 C 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 4.7975 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 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 6 0 0 0 27 28 1 6 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 CHG 1 33 -1 M END > CHEBI:36234 > chenodeoxycholate > Conjugate base of chenodeoxycholic acid; major species at pH 7.3. > 3 > CHEBI:23093; CHEBI:13960; CHEBI:57884 > chenodeoxycholate(1-); chenodeoxycholate anion; chenodeoxycholate > 3alpha,7alpha-dihydroxy-5beta-cholan-24-oate > C24H39O4 > 391.56406 > 391.28538 > -1 > [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC([O-])=O > InChI=1S/C24H40O4/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/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 > RUDATBOHQWOJDD-BSWAIDMHSA-M > 3703074 $$$$