3'-Dephosphocoenzyme A

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Systematic / IUPAC Name: [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)

ID: Reference1516

Other Names: Dephospho-CoA

Formula: C21H35N7O13P2S

Class: Endogenous Metabolites

Spectral Data

3'-Dephosphocoenzyme 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 185
Tandem Spectra MS1, MS2, MS3, MS4, MS5
Ionization Methods ESI
Analyzers FT
Last Modification 12/3/2014 7:55:48 AM
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Identificators

InChI InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
InChI Key KDTSHFARGAKYJN-IBOSZNHHSA-N
Canonical SMILES CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O
CAS 3633598
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Other Names Dephospho-CoA

In Other Databases

HMDb HMDB01373
ChemIDPlus 003633598
PubChem 444485
KEGG C00882
ChemSpider 392407
ChEBI CHEBI:15468