Spectrum VF-NPL-QEHF015320 for 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26-,27-/m0/s1
C27H30O15
594.15847026
O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5
JYXSWDCPHRTYGU-RVCYDTIBSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C6_33_p11_D10_POS_QEHF_288.raw
30
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.1219566909956478
0.4987484720692929
617.147705078125
[M+Na]+
0.8671860408168897 ppm
-5.351818749659287E-4 Da