Spectrum VF-NPL-QEHF006129 for barceloneic acid A

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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
InChI=1S/C16H16O7/c1-8-3-11(18)14(16(20)21)13(4-8)23-15-9(7-17)5-10(22-2)6-12(15)19/h3-6,17-19H,7H2,1-2H3,(H,20,21)
C16H16O7
320.089602852
O=C(O)C1=C(O)C=C(C=C1OC2=C(O)C=C(OC)C=C2CO)C
ULPVIBVOKQAXJB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C2_424_p18_C11_POS_QEHF_102.raw
7
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.441981228529558
0.7659786613536672
343.0788269042969
[M+Na]+
1.591318555147013 ppm
-5.459477031308779E-4 Da