Spectrum VF-NPL-QEHF022870 for (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one

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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/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m1/s1
C16H24O4
280.167459248
O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1
KQNZDYYTLMIZCT-SWGFJCPHSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_UC_566_p8_F02_NEG_QEHF_230.raw
11
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.4093403287238027
0.6039097330181379
279.1601867675781
[M-H]-
0.012607736640126769 ppm
3.5195781151742267E-6 Da