2-methylcrotonoyl-CoA (CHEBI:15478)

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CHEBI:15478 - 2-methylcrotonoyl-CoA

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ChEBI ID	CHEBI:15478
ChEBI Name	2-methylcrotonoyl-CoA
Stars
Secondary ChEBI IDs	CHEBI:1199, CHEBI:1204, CHEBI:10949, CHEBI:11619, CHEBI:19691, CHEBI:19697
Last Modified	5 February 2018
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C26H42N7O17P3S
Net Charge	0
Average Mass	849.643
Monoisotopic Mass	849.15707
SMILES	C/C=C(\C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChI	InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1
InChIKey	PMWATMXOQQZNBX-DKBZLLMOSA-N

Roles Classification

acyl donor Any donor that can transfer acyl groups between molecular entities.

ChEBI Ontology

Outgoing Relation(s)
	2-methylcrotonoyl-CoA (CHEBI:15478) has functional parent but-2-enoyl-CoA (CHEBI:36926)
	2-methylcrotonoyl-CoA (CHEBI:15478) has functional parent tiglic acid (CHEBI:9592)
	2-methylcrotonoyl-CoA (CHEBI:15478) is a 2-enoyl-CoA (CHEBI:19573)
	2-methylcrotonoyl-CoA (CHEBI:15478) is a monounsaturated fatty acyl-CoA (CHEBI:139575)
	2-methylcrotonoyl-CoA (CHEBI:15478) is conjugate acid of 2-methylcrotonoyl-CoA(4−) (CHEBI:57337)
Incoming Relation(s)
Incoming Relation(s)	2-methylcrotonoyl-CoA(4−) (CHEBI:57337) is conjugate base of 2-methylcrotonoyl-CoA (CHEBI:15478)

IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-2-methylbut-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

Synonyms	Source
trans-2-Methylbut-2-enoyl-CoA	KEGG COMPOUND
Tiglyl-CoA	KEGG COMPOUND
(E)-2-Methylcrotonoyl-CoA	KEGG COMPOUND
2-Methylcrotanoyl-CoA	KEGG COMPOUND
Tigloyl-CoA	KEGG COMPOUND
Methylcrotonoyl-CoA	KEGG COMPOUND

Manual Xrefs	Databases
C03345	KEGG COMPOUND