MassBank of North America

Spectrum EAD001254 for (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol_major

Rating: ★★★☆☆

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

SPLASH:
splash10-06fv-4900000000-74c0698541b61bbeb3ec
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	C19H34O8
total exact mass Create New Query Add to Query	390.22536804799995
SMILES Create New Query Add to Query	OCC1OC(OC2C(O)CC(C)(C)C(C=CC(O)C)C2C)C(O)C(O)C1O
InChI Create New Query Add to Query	InChI=1S/C19H34O8/c1-9(21)5-6-11-10(2)17(12(22)7-19(11,3)4)27-18-16(25)15(24)14(23)13(8-20)26-18/h5-6,9-18,20-25H,7-8H2,1-4H3
InChIKey Create New Query Add to Query	FPWYMVMNRFRHQC-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
retention time Create New Query Add to Query	0.6997025597344021
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C19H34O8
exact mass Create New Query Add to Query	390.225368
spectrum entropy Create New Query Add to Query	3.7426114
origin Create New Query Add to Query	ead_pfp.msp
spectral entropy Create New Query Add to Query	3.7201956872080926
normalized entropy Create New Query Add to Query	0.697617075159914
ionization mode Create New Query Add to Query	positive
precursor m/z Create New Query Add to Query	391.2326445
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.7727252817686459 ppm
mass error Create New Query Add to Query	-6.935479999583549E-4 Da