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crotonobetainyl-CoA

MNXM2363 is deprecated and here replaced by MNXM732837
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM732837

	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	8

formula

C₂₈H₄₄N₈O₁₇P₃S

charge

-3

mass

889.17744

reference

chebi:60933

InChIKey

WAUPBDVHJXXZGW-HXPULJKESA-K

InChI

InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-3/b7-6+/t17-,21-,22-,23+,27-/m1/s1

SMILES

CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/C[N+](C)(C)C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:60933 chebi:60933	crotonobetainyl-CoA (E)-4-(trimethylammonio)but-2-enoyl-CoA trianion (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-) crotonobetainyl-CoA trianion crotonobetainyl-CoA(3-) crotonobetainyl-coenzyme A trianion crotonobetainyl-coenzyme A(3-)
kegg.compound:C20748 keggC:C20748	(E)-4-(Trimethylammonio)but-2-enoyl-CoA Crotonobetainyl-CoA
lipidmaps:LMFA07050143 lipidmapsM:LMFA07050143	(E)-4-(trimethylammonio)but-2-enoyl-CoA (E)-4-(trimethylammonio)but-2-enoyl-coenzyme A 4-trimethylammonio-2E-butenoyl-CoA crotonobetainyl-CoA crotonobetainyl-coenzyme A
CHEBI:61123 chebi:61123	(E)-4-(trimethylammonio)but-2-enoyl-CoA (E)-4-(trimethylammonio)but-2-enoyl-coenzyme A crotonobetainyl-CoA crotonobetainyl-coenzyme A
bigg.metabolite:ctbtcoa biggM:ctbtcoa	Crotonobetainyl-CoA
sabiork.compound:31695 sabiorkM:31695	Crotonobetainyl-CoA (E)-4-(Trimethylammonio)but-2-enoyl-CoA
seed.compound:cpd15441 seedM:cpd15441	crotonobetainyl-CoA (E)-4-(Trimethylammonio)but-2-enoyl-CoA (E)-4-(trimethylammonio)but-2-enoyl-CoA Crotonobetainyl-CoA ctbtcoa
metacyc.compound:CROTONOBETAINYL-COA metacycM:CROTONOBETAINYL-COA	crotonobetainyl-CoA (E)-4-(trimethylammonio)but-2-enoyl-CoA
biggM:M_ctbtcoa keggC:M_C20748 seedM:M_cpd15441	secondary/obsolete/fantasy identifier