MassBank of North America

Spectrum VF-NPL-LTQ004051 for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-001i-0097000000-eb08f0512cbcd4f20cc4
Submitter:
Arpana Vaniya

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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  Phenylpropanoids and polyketides
  - Class
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    Flavonoids
    - Subclass
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      Flavonoid glycosides
      - Intermediate Parent 1
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        Flavonoid O-glycosides

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2
molecular formula Create New Query Add to Query	C27H30O16
total exact mass Create New Query Add to Query	610.1533848800001
SMILES Create New Query Add to Query	O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5
InChIKey Create New Query Add to Query	LKZDFKLGDGSGEO-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	MX_C6_30_p23_F05_NEG_iTree_08.raw
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	1.2854819378393016
normalized entropy Create New Query Add to Query	0.9272792084365477
precursor m/z Create New Query Add to Query	609.177839608028
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	52.08779106006338 ppm
mass error Create New Query Add to Query	0.03173072802792376 Da