Ketcher 06301610002D 1 1.00000 0.00000 0 58 61 0 1 0 999 V2000 13.8492 -6.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8492 -5.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7141 -6.6374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.4787 -6.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5793 -6.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3438 -6.1379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.2087 -6.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0738 -6.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1081 -8.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2087 -7.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1081 -9.1346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3779 -9.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2429 -9.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5128 -10.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8773 -11.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3778 -11.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8784 -11.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2429 -10.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1081 -11.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6478 -11.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7808 -10.6319 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.9137 -11.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7806 -9.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7808 -11.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 -8.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -9.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 -10.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -10.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -9.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -7.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 -9.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8526 -8.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -8.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -8.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -9.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 -9.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 -8.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -8.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -7.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -6.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -9.9086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1305 -7.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -10.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 -10.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 -10.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -10.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -10.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -11.4069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2540 -6.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3889 -6.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2653 -7.6023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 -7.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 -6.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5238 -6.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8176 -5.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1191 -6.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9841 -6.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9841 -7.6363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 1 2 2 0 0 0 6 4 1 0 0 0 4 5 1 0 0 0 5 3 1 0 0 0 7 6 1 0 0 0 10 7 1 0 0 0 7 8 2 0 0 0 9 11 1 0 0 0 10 9 1 0 0 0 13 11 1 0 0 0 13 12 2 0 0 0 13 18 1 0 0 0 16 14 1 0 0 0 14 20 1 0 0 0 16 15 1 0 0 0 18 16 1 0 0 0 16 17 1 0 0 0 18 19 1 6 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 38 39 1 0 0 0 39 51 1 0 0 0 39 52 1 0 0 0 36 38 1 0 0 0 38 31 1 0 0 0 34 30 1 0 0 0 29 34 1 0 0 0 34 36 1 0 0 0 36 45 1 0 0 0 47 29 1 0 0 0 29 33 1 1 0 0 29 25 1 0 0 0 51 32 1 0 0 0 30 52 1 0 0 0 32 31 1 0 0 0 28 45 1 0 0 0 47 27 1 0 0 0 47 28 1 0 0 0 26 25 1 0 0 0 43 27 1 0 0 0 43 26 1 0 0 0 34 35 1 6 0 0 36 37 1 1 0 0 38 41 1 6 0 0 39 40 1 1 0 0 51 42 1 6 0 0 43 44 1 6 0 0 45 46 1 6 0 0 47 48 1 1 0 0 49 50 1 0 0 0 54 50 1 0 0 0 51 54 1 0 0 0 52 53 1 6 0 0 54 55 1 6 0 0 49 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 57 1 1 0 0 0 M END > CHEBI:132322 > S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine > An S-acyl-4ʼ-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid. > 3 > trihydroxycoprostanoyl-4'-phosphopantetheine; S-trihydroxycoprostanoyl-4'-phosphopantetheine; S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-D-pantetheine 4'-phosphate; S-(3,7,12-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-4'-phosphopantetheine; 3,7,12-trihydroxy-5beta-cholestan-26-oyl-4'-phosphopantetheine > S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestane-26-thioate > C38H67N2O11PS > 790.987 > 790.42032 > 0 > C(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C > InChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1 > FIWSQOCVKNESKS-JWGNTNLOSA-N > 18799520 $$$$