Spectrum PM012938 for Arctiin

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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
534.21
InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17?,22+,23+,24-,25+,27+/m0/s1
XOJVHLIYNSOZOO-JRDANZJGSA-N
C27H34O11
534.210111908
O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3

Mass Spectral Metadata

NameValue
PM012938
Guo H, Liu AH, Ye M, Yang M, & Guo DA
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COOH
QIT
LCQ
45%
ESI
negative
Forsythia suspensa
[M-H]-
MS2
0.9805045610486339
0.8924937133529951
593
[M+HAc-H]-
428.5698279933644 ppm
-0.2541419080000651 Da