Spectrum VF-NPL-QEHF019403 for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate

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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/C26H34O10/c1-25-8-6-15-22(31)34-16(13-7-9-33-12-13)10-26(15,2)18(25)5-3-4-14(25)23(32)36-24-21(30)20(29)19(28)17(11-27)35-24/h4,7,9,12,15-21,24,27-30H,3,5-6,8,10-11H2,1-2H3/t15-,16+,17-,18-,19-,20+,21-,24+,25+,26-/m1/s1
C26H34O10
506.215197288
O=C(OC1OC(CO)C(O)C(O)C1O)C2=CCCC3C2(C)CCC4C(=O)OC(C5=COC=C5)CC43C
RETJNOLVDRGHMX-TXUSJQNKSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_UC_1691_p22_C03_4.raw
20
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.6577045744446894
0.587066120847897
529.2044067382812
[M+Na]+
1.0592310110176524 ppm
-5.605497187843866E-4 Da