Spectrum VF-NPL-QEHF019410 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
65HCD
MX_UC_1691_p22_C03_8.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.6089996377810705
0.7390517144816175
524.2490234375
[M+NH4]+
9.067924378507232 ppm
-0.004753850500037515 Da