Spectrum VF-NPL-QEHF004940 for apigenin 6,8-digalactoside

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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/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
C27H30O15
594.1584702600001
O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5
FIAAVMJLAGNUKW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_267_p18_H08_POS_QEHF_1208.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.786569818301239
0.6872940491645956
595.1657104492188
[M+H]+
1.2262312302193439 ppm
-7.298107813085153E-4 Da