MassBank of North America

Spectrum KO001858 for Sedoheptulose 7-phosphate

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-03ds-3390000000-0133cae4c0fb47b53e06
Submitter:
Yuji Kakazu

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 oxygen compounds
  - Class
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    Organooxygen compounds
    - Subclass
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      Carbohydrates and carbohydrate conjugates
      - Intermediate Parent 1
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        Monosaccharides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)
InChIKey Create New Query Add to Query	JDTUMPKOJBQPKX-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C7H15O10P
total exact mass Create New Query Add to Query	290.04028330999995
SMILES Create New Query Add to Query	O=C(CO)C(O)C(O)C(O)C(O)COP(=O)(O)O

External Identifier	Value
cas Create New Query Add to Query	2646-35-7
chebi Create New Query Add to Query	15721
kegg Create New Query Add to Query	C05382
pubchem sid Create New Query Add to Query	3576

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	KO001858
date Create New Query Add to Query	2016.01.19 (Created 2010.02.10, modified 2011.05.10)
author Create New Query Add to Query	Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
license Create New Query Add to Query	CC BY-NC-SA
comment Create New Query Add to Query	KEIO_ID S083
exact mass Create New Query Add to Query	290.04028
instrument Create New Query Add to Query	API3000, Applied Biosystems
instrument type Create New Query Add to Query	LC-ESI-QQ
ms level Create New Query Add to Query	MS2
collision energy Create New Query Add to Query	20 V
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	2.141326643620241
normalized entropy Create New Query Add to Query	0.6124187080900065
precursor m/z Create New Query Add to Query	289
precursor type Create New Query Add to Query	[M-H]-
mass accuracy Create New Query Add to Query	114.21214532857954 ppm
mass error Create New Query Add to Query	-0.03300730999995949 Da