MassBank of North America

Spectrum EAD001218 for 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol_major

Rating: ★★★☆☆

Originally submitted to the EAD PFP NP lib as PFP NP library

SPLASH:
splash10-00p0-0950000000-e48de118a3cb1ca541f2
Submitter:
Fanzhou Kong

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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  Lipids and lipid-like molecules
  - Class
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    Prenol lipids
    - Subclass
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      Terpene glycosides

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C15H24O10
total exact mass Create New Query Add to Query	364.13694696799996
SMILES Create New Query Add to Query	OCC1OC(OC2OC=CC3(O)C(O)CC(O)(C)C23)C(O)C(O)C1O
InChI Create New Query Add to Query	InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3
InChIKey Create New Query Add to Query	XUWSHXDEJOOIND-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	0.1985174265040373
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C15H24O10
exact mass Create New Query Add to Query	364.136947
spectrum entropy Create New Query Add to Query	4.9883413
origin Create New Query Add to Query	ead_pfp.msp
spectral entropy Create New Query Add to Query	4.793303383481512
normalized entropy Create New Query Add to Query	0.921079405102382
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	387.126165
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	1.4258090769140555 ppm
mass error Create New Query Add to Query	-5.519679999679283E-4 Da