MassBank of North America

Spectrum CCMSLIB00000578213 for D-GLUCONATE

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-004i-0900000000-d77846f62aff630c4c62
Submitter:
GNPS Team

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Hydroxy acids and derivatives
    - Subclass
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      Medium-chain hydroxy acids and derivatives

Compound Metadata

Name	Value
cas number Create New Query Add to Query	527-07-1
pubmed id Create New Query Add to Query	10690
molecular formula Create New Query Add to Query	C6H12O7
total exact mass Create New Query Add to Query	196.058302724
SMILES Create New Query Add to Query	O=C(O)C(O)C(O)C(O)C(O)CO
InChI Create New Query Add to Query	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)
InChIKey Create New Query Add to Query	RGHNJXZEOKUKBD-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	Orbitrap
exact mass Create New Query Add to Query	178.048
charge state Create New Query Add to Query	0
source file Create New Query Add to Query	IROA_PLATE_neg_2_H.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-EMBL-MCF
author Create New Query Add to Query	Alexandrov Theodore, pphapale, Prasad
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.627234012864482
normalized entropy Create New Query Add to Query	0.4042464206567999
precursor m/z Create New Query Add to Query	177.04
precursor type Create New Query Add to Query	[M-H20-H]-