Spectrum PM005707 for Isosilybin B

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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
482.12
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
FDQAOULAVFHKBX-HKTJVKLFSA-N
C25H22O10
482.121296904
O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(C5=CC=C(O)C(OC)=C5)C(OC4=C3)CO)C1O

Mass Spectral Metadata

NameValue
PM005707
Shibano M, Lin AS, Itokawa H, & Lee KH
Copyright(C) 2012 Plant Science Center, RIKEN
QIT
IT-TOF
50%
ESI
negative
Silybum marianum
[M-H]-
MS2
1.766741178637763
0.7109889535643089
481
[M-H]-
237.04969646575597 ppm
-0.11402090400002862 Da