Spectrum CCMSLIB00000847566 for NCGC00380745-01!(5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one

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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/C16H28O5/c1-2-3-4-5-6-7-14-16(20)13(18)10-8-12(17)9-11-15(19)21-14/h8,10,12-14,16-18,20H,2-7,9,11H2,1H3/b10-8+
C16H28O5
300.193673996
O=C1OC(CCCCCCC)C(O)C(O)C=CC(O)CC1
NGMQJZCKXKTQID-CSKARUKUSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
300.194
1
positive
C3_GC3_01_2615.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.288703890157558
0.8283279823662225
301.201
[M+H]+
2.1380938308675277 ppm
-6.439959999511302E-4 Da