3-Methylfumaryl-CoA

CAT: 0931-TYD-02869-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TYD-02869-01Size:10 mg

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CAS Number

28278-91-3

Target

Others

Related Pathways

Others

Bioactivity

3-Methylfumaryl-CoA (3-Methylfumaryl-coenzyme A) is a ω-carboxyacyl-CoA.

Smiles

O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C=C(C(O)=O)C)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]1OP(=O)(O)O

Molecular Formula

C26H40N7O19P3S

Molecular Weight

879.62

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

3-methylfumaryl-CoA

3-methylfumaryl-CoA is an -carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the least hindered carboxy group of mesaconic acid. It is functionally related to a mesaconic acid. It is a conjugate acid of a 3-methylfumaryl-CoA(5-).

CAS Number	28278-91-3
PubChem CID	71448968
IUPAC Name	(E)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-4-oxobut-2-enoic acid
Molecular Formula	C26H40N7O19P3S
Molecular Weight	879.6
XLogP	-5.5
Topological Polar Surface Area	426
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	22
Heavy Atom Count	56
Formal Charge	0
Complexity	1610

SMILES

C/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/C(=O)O

InChI

InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1

InChIKey

UQKJYLOHHMRSFE-CBBDEUQJSA-N

Chemical Structure

2D Structure

CAS: 28278-91-3

CID: 71448968

Formula: C26H40N7O19P3S

MW: 879.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	879.6
XLogP3	-5.5
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	22
Exact Mass	879.13125424
Monoisotopic Mass	879.13125424
Topological Polar Surface Area	426 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1610
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
TYD-02928-01	3-Oxooctanoyl-CoA
TYD-02915-01	3-Methyldecanoyl-CoA
TYD-02902-01	3-Isopropenylpimeloyl-CoA
TYD-02899-01	3-Methylheptanoyl-CoA
TYD-02896-01	3-Methylnonanedioyl-CoA
TYD-02890-01	3-Methyldocosanoyl-CoA
TYD-02883-01	3-Methylhexanoyl-CoA
TYD-02881-01	3-Methylhenicosanoyl-CoA
TYD-02301-01	3-Hydroxypristanoyl-CoA
TYD-02274-01	3-Hydroxydodecanedioyl-CoA

Alternative Products

Catalog	Name
HY-CE01053	3-Methylfumaryl-CoA
HY-E70240	3-Hydroxyoctadecanoyl-CoA
HY-CE01143	3-Oxooctanoyl-CoA
HY-CE01140	3-Methyltricosanoyl-CoA
HY-CE01135	3-Methylphenylalanine-CoA
HY-CE01132	3-Methyloctanoyl-CoA
HY-CE01124	3-Methylheptadecanoyl-CoA
HY-CE01121	3-Methylhenicosanoyl-CoA
HY-CE01115	3-Methyldecanoyl-CoA
HY-CE01057	3-Nethylnonanoyl-CoA

3-Methylfumaryl-CoA

Chemical Information

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