ChEBI Marvin 10240619262D 55 57 0 0 1 0 999 V2000 28.6532 -2.8824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9858 -2.3975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3983 -3.6670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3183 -2.8824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5733 -3.6670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8832 -4.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9075 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6503 -7.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1930 -7.3359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.4786 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7641 -7.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2214 -5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4786 -6.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2214 -4.8609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7925 -4.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5069 -4.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9359 -3.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8089 -2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2214 -3.2108 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.6339 -2.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5069 -3.6233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7924 -3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6503 -3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3003 -3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9503 -3.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4753 -2.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4753 -4.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1253 -2.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1253 -4.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4753 -3.2108 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 25.1253 -3.2108 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 26.5337 -2.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0883 -4.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2633 -5.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9133 -5.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0883 -5.1595 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 27.0883 -5.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4378 -2.6275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 -3.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7734 -1.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7654 -2.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 -4.0045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5939 -1.9600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4799 -3.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7655 -4.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4799 -4.0044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1943 -2.7669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3648 -6.9234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.0793 -8.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0793 -7.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7938 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5082 -7.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2227 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9372 -7.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6517 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 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 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 50 1 0 0 0 0 50 49 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 M END > CHEBI:27540 > hexanoyl-CoA > A medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. > 3 > CHEBI:43306; CHEBI:24575; CHEBI:5703 > S-hexanoyl-coenzyme-A; S-Hexanoyl-coenzym-A; S-hexanoyl-CoA; n-hexanoyl-coenzyme A; n-hexanoyl-CoA; Hexanoyl-coenzyme A; hexanoyl-CoA; Hexanoyl-CoA; Coenzyme A, S-hexanoate; caproyl-coenzyme A; caproyl-CoA > 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) > C27H46N7O17P3S > 865.67840 > 865.18838 > 0 > CCCCCC(=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/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1 > OEXFMSFODMQEPE-HDRQGHTBSA-N > 78347 > 5060-32-2 > 78347 > 5060-32-2 > DB02563 > C05270 > HXC > 18215412; 19391105; 19501572; 19581347; 7370014; 7988059 $$$$