Spectrum VF-NPL-QEHF015315 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
594.1584702600001
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
45HCD
MX_C6_33_p11_D10_NEG_QEHF_290.raw
23
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.7690839103082932
0.3021455472818239
593.1511840820312
[M-H]-
0.01715914767476784 ppm
-1.0177968761126976E-5 Da