Spectrum CCMSLIB00000851266 for NCGC00380626-01_C12H18O4_2-Cyclohexen-1-one, 4,6-dihydroxy-3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-6-methyl-, (4R,6S)-

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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/C12H18O4/c1-11(2,15)5-4-8-6-10(14)12(3,16)7-9(8)13/h4-6,9,13,15-16H,7H2,1-3H3/b5-4+/t9-,12+/m1/s1
C12H18O4
226.120509056
O=C1C=C(C=CC(O)(C)C)C(O)CC1(O)C
MQTHRHQDRZPYGH-DMKSKQPMSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
226.121
1
positive
E3_RE3_01_8028.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.6247204237904773
0.7639140720524518
209.117
[M-H2O+H]+
18.46308047646019 ppm
0.003860943999995925 Da