Spectrum VF-NPL-LTQ001415 for 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-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/C26H30O11/c1-11(2)3-8-14-15(36-26-24(34)22(32)20(30)17(10-27)37-26)9-16-18(19(14)29)21(31)23(33)25(35-16)12-4-6-13(28)7-5-12/h3-7,9,17,20,22-30,32-34H,8,10H2,1-2H3
C26H30O11
518.1788117799999
O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C
DZBBOCDYINLWCH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_552_p08_E11_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.2414384124691393
0.8955085206191474
517.3027763366699
M-H
253.70162827933984 ppm
0.1312405566700363 Da