Marvin 07130614372D 38 41 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 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 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 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 5.0109 2.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 2.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 1.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 2.5058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 15 30 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 29 8 1 0 0 0 0 6 30 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 29 18 1 6 0 0 0 19 20 1 6 0 0 0 21 22 1 6 0 0 0 23 24 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 32 26 1 0 0 0 0 27 34 1 0 0 0 0 27 28 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 6 0 0 0 32 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 2 0 0 0 0 M CHG 1 38 -1 M END > CHEBI:29746 > glycocholate > A cholanic acid conjugate anion that is the conjugate base of glycocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. > 3 > CHEBI:24377; CHEBI:14345; CHEBI:58235 > glycocholate > N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate > C26H42NO6 > 464.61482 > 464.30176 > -1 > [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@H](O)C2)[C@H](C)CCC(=O)NCC([O-])=O > InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 > RFDAIACWWDREDC-FRVQLJSFSA-M > 3739464 > 3739464 > DB02691 > C01921 $$$$