Spectrum VF-NPL-QEHF009844 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
35HCD
MX_C2_748_p03_H02_POS_QEHF_718.raw
17
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
0.8197624764536379
0.14691795158894527
595.1657104492188
[M+H]+
1.2262312302193439 ppm
-7.298107813085153E-4 Da