Mrv0541 03121514422D 68 70 0 0 0 0 999 V2000 7.1086 1.6429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4412 2.1278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8537 0.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7737 1.6429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0287 0.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3386 0.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -2.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -2.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -2.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -1.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 -0.3356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -0.3356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 1.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 0.9020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7522 1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 1.3145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 1.3145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 0.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 -0.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 -0.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -0.6342 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 -1.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 1.8978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2288 2.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2208 1.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0493 2.5653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9353 1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2209 0.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9353 0.5209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6497 1.7584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -3.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3629 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -4.8731 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -4.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -4.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -4.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -5.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -6.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -4.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 -4.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -4.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -3.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 -4.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 -3.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 -4.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 -4.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7505 -5.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7505 -3.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -2.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 30 1 1 0 0 0 5 4 1 0 0 0 0 5 31 1 6 0 0 0 11 8 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 14 12 1 0 0 0 0 11 10 1 0 0 0 0 14 13 2 0 0 0 0 14 19 1 0 0 0 0 19 17 1 0 0 0 0 17 15 1 0 0 0 0 15 21 1 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 6 0 0 0 21 28 1 0 0 0 0 28 22 1 0 0 0 0 22 29 1 0 0 0 0 29 23 1 0 0 0 0 28 24 2 0 0 0 0 28 25 1 0 0 0 0 29 26 2 0 0 0 0 29 27 1 0 0 0 0 30 23 1 0 0 0 0 31 34 1 0 0 0 0 34 32 1 0 0 0 0 34 33 1 0 0 0 0 34 35 2 0 0 0 0 37 36 1 0 0 0 0 38 36 1 0 0 0 0 39 37 2 0 0 0 0 40 37 1 0 0 0 0 41 38 2 0 0 0 0 42 39 1 0 0 0 0 41 39 1 0 0 0 0 43 40 2 0 0 0 0 44 42 2 0 0 0 0 45 42 1 0 0 0 0 44 43 1 0 0 0 0 7 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 50 49 1 0 0 0 0 48 49 1 0 0 0 0 56 49 2 0 0 0 0 51 50 1 0 0 0 0 51 52 1 0 0 0 0 53 52 1 0 0 0 0 53 54 1 0 0 0 0 55 54 1 0 0 0 0 55 57 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 58 1 0 0 0 0 65 64 1 0 0 0 0 66 64 1 0 0 0 0 67 65 1 0 0 0 0 57 66 1 0 0 0 0 58 67 1 0 0 0 0 67 68 1 0 0 0 0 M END > CHEBI:85209 > 12-hydroxyoctadecanoyl-CoA > A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid. > 3 > 12-hydroxystearoyl-coenzyme A; 12-hydroxystearoyl-CoA; 12-hydroxyoctadecanoyl-coenzyme A > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(12-hydroxyoctadecanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} > C39H70N7O18P3S > 1049.99500 > 1049.37109 > 0 > CCCCCCC(O)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 > InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/t27?,28-,32-,33-,34+,38-/m1/s1 > MPIAMAMOXFUBTE-FWBOWLIOSA-N > 21193570 $$$$