Malonyl-coenzyme A

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Systematic / IUPAC Name: 3-[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)ethylsulfanyl]-3-oxopropanoicacid

ID: Reference921

Other Names: Coenzyme A, S-(hydrogen propanedioate);
Malonyl-CoA;
S-(Hydrogen malonyl)coenzyme A;
S-Malonyl-CoA;
Thiomalonic acid S-ester with coenzyme A

Formula: C24H38N7O19P3S

Class: Endogenous Metabolites

Spectral Data

Malonyl-coenzyme A mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 130
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI
Analyzers FT
Last Modification 10/13/2016 12:31:43 PM
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Identificators

InChI InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
InChI Key LTYOQGRJFJAKNA-DVVLENMVSA-N
Canonical SMILES CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C
(C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O
CAS 524141
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Other Names Coenzyme A, S-(hydrogen propanedioate);
Malonyl-CoA;
S-(Hydrogen malonyl)coenzyme A;
S-Malonyl-CoA;
Thiomalonic acid S-ester with coenzyme A

In Other Databases

ChEBI CHEBI:15531
ChemSpider 559121
KEGG C03188; C00083
PubChem 644066
Wikipedia Malonyl-CoA