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3-(methylsulfanyl)acryloyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM12264

	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

formula

C₂₅H₃₆N₇O₁₇P₃S₂

charge

-4

mass

863.08439

reference

chebi:84994

InChIKey

ZGBNNHAIMKRDOC-CABWFRLRSA-J

InChI

InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/b8-5+/t14-,18-,19-,20+,24-/m1/s1

SMILES

CS/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-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:84994 chebi:84994	3-(methylsulfanyl)acryloyl-CoA 3-(methylthio)acryloyl-CoA(4-) methylthioacryloyl-CoA
kegg.compound:C20955 keggC:C20955	3-(Methylthio)acryloyl-CoA 3-(Methylsulfanyl)acryloyl-CoA Methylthioacryloyl-CoA
metacyc.compound:CPD-13547 metacycM:CPD-13547	3-(methylsulfanyl)acryloyl-CoA 3-(methylthio)acryloyl-CoA methylthioacryloyl-CoA
CHEBI:85528 chebi:85528	3-(methylthio)acryloyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-3-(methylsulfanyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate} 3-(methylthio)acryloyl-coenzyme A methylthioacryloyl-CoA
seed.compound:cpd23930 seedM:cpd23930	methylthioacryloyl-CoA 3-(methylsulfanyl)acryloyl-CoA 3-(methylthio)acryloyl-CoA
keggC:M_C20955 seedM:M_cpd23930	secondary/obsolete/fantasy identifier