Spectrum VF-NPL-QEHF025431 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
252.17254462799997
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
65HCD
NP_UC_2060_p1_D09_8.raw
20
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.5195863477618143
0.6020051664232238
270.2063598632812
[M+NH4]+
17.633799297732757 ppm
-0.004764764718800052 Da