Marvin 07130614562D 37 40 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 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9409 2.5339 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2264 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2264 1.2964 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 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 33 34 1 0 0 0 0 34 36 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 M CHG 1 35 -1 M END > CHEBI:36252 > glycochenodeoxycholate > A N-acylglycinate that is the conjugate base of glycochenodeoxycholic acid. > 3 > CHEBI:58664; CHEBI:59452 > glycochenodeoxycholate > N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycinate > C26H42NO5 > 448.61542 > 448.30685 > -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)NCC([O-])=O > InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 > GHCZAUBVMUEKKP-GYPHWSFCSA-M > 3730023 $$$$