MassBank of North America

Spectrum CCMSLIB00000854977 for NCGC00380946-01_C16H18O8_(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0729000000-b086d210932a21783df6
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
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  Organic oxygen compounds
  - Class
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    Organooxygen compounds
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      Alcohols and polyols
      - Intermediate Parent 1
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        Cyclic alcohols and derivatives
        Intermediate Parent 2
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        Cyclitols and derivatives

Compound Metadata

Name	Value
molecular formula Create New Query Add to Query	C16H18O8
total exact mass Create New Query Add to Query	338.10016753599996
pubmed id Create New Query Add to Query	n/a
cas number Create New Query Add to Query	93451-44-6
InChI Create New Query Add to Query	InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1
SMILES Create New Query Add to Query	O=C(OC1C(O)CC(O)(C(=O)O)CC1O)C=CC2=CC=C(O)C=C2
InChIKey Create New Query Add to Query	XWRHBGVVCOSNKO-OTCYKTEZSA-N

Mass Spectral Metadata

Name	Value
compound source Create New Query Add to Query	isolated
ion source Create New Query Add to Query	LC-ESI
normalized entropy Create New Query Add to Query	0.7646349755842906
precursor m/z Create New Query Add to Query	361.089
precursor type Create New Query Add to Query	[M+Na]+
mass accuracy Create New Query Add to Query	2.596412518744159 ppm
instrument Create New Query Add to Query	Maxis II HD Q-TOF Bruker
exact mass Create New Query Add to Query	338.1
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
source file Create New Query Add to Query	E12_RE12_01_7973.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	3.143317936762258
mass error Create New Query Add to Query	-9.375359999808097E-4 Da