Spectrum VF-NPL-QTOF004447 for 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-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
KNCNSYQYJUBLPW-UHFFFAOYSA-N
C27H30O15
594.1584702600001
O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5
InChI=1S/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
MX_C2_748
2.378 minutes
2.5729448374825683
0.6577018677836165
595.1651
[M+H]+
2.251912956600295 ppm
-0.0013402600000063103 Da