Palmitoyl Coenzyme A, Free acid

HCID 986
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Basic information

Standard SMILES
CCCCCCCCCCCCCCCC(=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
MNBKLUUYKPBKDU-UHFFFAOYSA-N
Molecular formula
C37H66N7O17P3S
Average molar mass
1,005.9 g/mol
Monoisotopic mass
1,005.34487583

Names & identifiers

Preferred name
Palmitoyl Coenzyme A, Free acid
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] hexadecanethioate

Names & synonyms

Palmitoyl Coenzyme A, Free acidorb2816978SCHEMBL11940280MFCD00079277C300054Q3361645[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-3-[2-(2-hexadecanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid

Database identifiers

PubChem CID
986

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
389 Ų
Hydrogen bond donors
9
Hydrogen bond acceptors
22
Rotatable bonds
34
Heavy atoms
65

Related reactions

1 records
New reaction record

Linked notes

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