Spectrum VF-NPL-QEHF012852 for 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-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/c1-37-23-15(6-14-17(20(23)32)18(30)13(7-38-14)11-2-4-12(29)5-3-11)41-25-22(34)21(33)19(31)16(42-25)8-39-26-24(35)27(36,9-28)10-40-26/h2-7,16,19,21-22,24-26,28-29,31-36H,8-10H2,1H3/t16-,19-,21+,22-,24+,25-,26+,27-/m1/s1
C27H30O15
594.1584702600001
O=C1C(=COC=2C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(O)=CC5
MPQNEAGCEIDBTL-HQGYOKCVSA-N

Mass Spectral Metadata

NameValue
65HCD
MX_C3_258_p02_H08_POS_QEHF_60.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9695678320261996
0.6685547161174898
617.147705078125
[M+Na]+
0.8671860410011031 ppm
-5.351818750796156E-4 Da