Spectrum VF-NPL-QTOF003920 for 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
C27H30O15
GXDJGKMWLJOJFR-WUSKNVGPSA-N
594.1584702600001
O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5
InChI=1S/C27H30O15/c1-37-11-5-16-20(12(7-19(31)40-16)10-2-3-13(28)14(29)4-10)17(6-11)41-27-25(36)23(34)22(33)18(42-27)9-39-26-24(35)21(32)15(30)8-38-26/h2-7,15,18,21-30,32-36H,8-9H2,1H3/t15-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_UC_1202
2.2577 minutes
0.6852613228416575
0.6237517365406738
595.1645
[M+H]+
3.260039871469269 ppm
-0.0019402600000830716 Da