Spectrum VF-NPL-LTQ004502 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

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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/c1-37-11-5-16-20(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
C27H30O15
594.15847026
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
GXDJGKMWLJOJFR-WUSKNVGPSA-N

Mass Spectral Metadata

NameValue
ESI Ion Max
35
MX_UC_1202_p16_B02_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
0.922763856215825
0.6656334196370737
593.1837447317023
M-H
54.87418020383522 ppm
0.032550471702393224 Da