Spectrum VF-NPL-QEHF025427 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
45HCD
NP_UC_2060_p1_D09_6.raw
16
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.868835875952457
0.645994456575008
291.1356811523438
[M+K]+
464.26283140981917 ppm
-0.13516347565621345 Da