MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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4-methylpent-2-enoyl-CoA

MNXM146509 is deprecated and here replaced by MNXM1371163
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1371163
reference	chebi:87120
formula	C₂₇H₄₀N₇O₁₇P₃S
global charge	-4
mol weight	859.638
InChIKey	GJLUGLKKLPHWPU-HDRQGHTBSA-J
InChI	InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1
SMILES	CC(C)C=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

MNX internals

InChI (mnx)	InChI=1/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5?/t16-,20-,21-,22+,26-/m1/s1
SMILES (mnx)	[CH3:1][CH:15]([CH3:2])[CH:5]=[CH:6][C:18](=[O:36])[S:55][CH2:10][CH2:9][N:29]=[C:17]([CH2:7][CH2:8][N:30]=[C:25]([C@@H:22]([C:27]([CH3:3])([CH3:4])[CH2:12][O:48][P:54]([OH:45])(=[O:46])[O:51][P:53]([OH:43])(=[O:44])[O:47][CH2:11][C@@H:16]1[C@@H:21]([O:50][P:52]([OH:40])([OH:41])=[O:42])[C@@H:20]([OH:37])[C@H:26]([N:34]2[CH:14]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:13][N:32]=[C:24]32)[O:49]1)[OH:38])[OH:39])[OH:35]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:87120 chebi:87120 GJLUGLKKLPHWPU-HDRQGHTBSA-J	4-methylpent-2-enoyl-CoA 4-methylpent-2-enoyl-CoA(4-)
sabiork.compound:31697 sabiorkM:31697 GJLUGLKKLPHWPU-HDRQGHTBSA-N	2-Isocaprenoyl-CoA (E)-2-Isocaprenoyl-CoA 4-Methylpent-2-enoyl-CoA
CHEBI:87436 chebi:87436 GJLUGLKKLPHWPU-HDRQGHTBSA-N	4-methylpent-2-enoyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-pent-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} 4-methylpent-2-enoyl-coenzyme A