Spectrum VF-NPL-QEHF025420 for Punctaporonin B

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
C15H24O3
252.172544628
OCC1=CC=CC(O)(C)CCC2(O)C1CC2(C)C
InChI=1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
FCUGGFFHQXNXJN-UCWKZMIHSA-N

Mass Spectral Metadata

NameValue
NP_UC_2060_p1_D09_9.raw
Arpana Vaniya
35HCD
12
negative
ESI-QFT
Thermo Q Exactive HF
MS2
direct injection
3.5334581010132498
0.6447164555877388
251.16525268554693
[M-H]-
0.06347395949300576 ppm
-1.5942453075012963E-5 Da