Spectrum VF-NPL-LTQ002833 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
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
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
KNCNSYQYJUBLPW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_748_p03_H02_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.7069031189117192
0.820846888310614
633.1148576407597
M-H
63122.295896956806 ppm
39.963663380759726 Da