Basic information
- Standard SMILES
CC(C)=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O- InChIKey
BXIPALATIYNHJN-UHFFFAOYSA-N- Molecular formula
- C26H42N7O17P3S
- Average molar mass
- 849.6 g/mol
- Monoisotopic mass
- 849.15707506
Overview
3-Methylcrotonyl CoA has been reported in Homo sapiens with data available.
Names & identifiers
- Preferred name
- 3-Methylcrotonyl CoA
- IUPAC
- S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
Names & synonyms
.beta.-Methylcrotonyl coenzyme A.beta.-Methylcrotonyl CoA3-Methylcrotonyl CoACoenzyme A, S-(3-methyl-2-butenoate)S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioateS-(2-(3-((4-(((5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) 3-methylbut-2-enethioatebeta-Methylcrotonyl CoARefChem:948646712-03-4beta-Methylcrotonyl coenzyme ABXIPALATIYNHJN-UHFFFAOYSA-NSCHEMBL16018847
Show more names
DTXSID301372718
Database identifiers
- PubChem CID
Properties
Computed structural properties
- XLogP
- -4.2
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 21
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,500
Experimental & physicochemical properties
Collision Cross Section256.4 Ų [M-H]-
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…