Spectrum CCMSLIB00000850161 for NCGC00384684-01_C12H16O4_4-Pentene-2,3-diol, 5-[3-hydroxy-2-(hydroxymethyl)phenyl]-, (2S,3R,4E)-

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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.

Compound Metadata

NameValue
n/a
n/a
InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-6,8,11,13-16H,7H2,1H3/b6-5+/t8-,11+/m0/s1
C12H16O4
224.104858992
OC1=CC=CC(C=CC(O)C(O)C)=C1CO
MCAIMPGCWVIODY-PHTUBKJSSA-N

Mass Spectral Metadata

NameValue
isolated
LC-ESI
Maxis II HD Q-TOF Bruker
224.105
1
positive
A4_RA4_01_8005.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.529223733101114
0.8031094703527595
247.094
[M+Na]+
2.545557561101773 ppm
-6.289920000028815E-4 Da