Spectrum VF-NPL-QEHF023671 for 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-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/c28-7-15-19(34)20(35)23(38)27(41-15)42-24-16(8-29)40-26(22(37)21(24)36)18-12(32)5-11(31)17-13(33)6-14(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-32,34-38H,7-8H2/t15-,16-,19-,20+,21-,22-,23-,24-,26+,27+/m1/s1
C27H30O15
594.1584702600001
O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5
NDSUKTASTPEKBX-LXXMDOISSA-N

Mass Spectral Metadata

NameValue
-0.004789517812582744 Da
35HCD
MX_UC_69_p1_E10_POS_QEHF_286.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.076132480471838
0.7000000607300253
612.1922607421875
[M+NH4]+
7.823551716867837 ppm