Marvin 02181310462D 36 39 0 0 1 0 999 V2000 11.0834 -13.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0834 -14.6320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7979 -13.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7979 -15.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2268 -15.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5123 -13.8070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2268 -13.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9412 -13.8070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9412 -14.6320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5123 -14.6320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2268 -12.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4402 -13.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9252 -12.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5123 -12.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2268 -14.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9412 -12.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6557 -13.3945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6557 -12.5695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6557 -11.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6557 -14.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9412 -12.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6557 -15.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3690 -15.0445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5123 -15.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2371 -12.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4402 -12.3146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0827 -11.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3682 -11.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5116 -11.5177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5116 -12.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7971 -11.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2260 -10.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2260 -11.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9405 -11.5177 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 15.6537 -11.5177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0705 -10.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 23 1 6 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 6 3 1 0 0 0 0 6 14 1 1 0 0 0 7 6 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 6 0 0 0 8 7 1 0 0 0 0 17 8 1 0 0 0 0 8 16 1 1 0 0 0 8 9 1 0 0 0 0 5 9 1 0 0 0 0 9 22 1 6 0 0 0 10 4 1 0 0 0 0 6 10 1 0 0 0 0 10 5 1 0 0 0 0 10 24 1 1 0 0 0 11 21 1 0 0 0 0 17 12 1 0 0 0 0 13 12 1 0 0 0 0 13 26 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 6 0 0 0 18 26 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 1 0 0 0 26 25 1 6 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 35 28 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 6 0 0 0 33 32 2 0 0 0 0 33 34 1 0 0 0 0 35 36 1 6 0 0 0 M CHG 1 34 -1 M END > CHEBI:58750 > (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate > Conjugate base of (25R)-3α,7α-dihydroxy-5β-cholestan-26-oic acid. > 3 > (25R)-3-alpha,7-alpha-dihydroxy-5-beta-cholestan-26-oate > (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oate > C27H45O4 > 433.64380 > 433.33233 > -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[C@@H](C)C([O-])=O > InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 > ITZYGDKGRKKBSN-RXDNHGQQSA-M $$$$