Spectrum VF-NPL-QEHF010592 for [5-formyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate

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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/C21H30O9/c1-10(13(24)9-23)20(28)30-14-7-21(3)15(25)6-5-12(8-22)17(21)18(26)16(14)11(2)19(27)29-4/h8,12-18,23-26H,1-2,5-7,9H2,3-4H3
C21H30O9
426.18898254
O=CC1CCC(O)C2(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)OC)C(O)C12
KCSPYQSCNFOIII-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_797_p15_H03_POS_QEHF_1172.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
5.225710828521319
0.8244274304441127
449.1781921386719
[M+Na]+
1.2476147282701266 ppm
-5.604013281299558E-4 Da