Spectrum VF-NPL-QTOF006735 for arctiin

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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
XOJVHLIYNSOZOO-SWOBOCGESA-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
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

Mass Spectral Metadata

NameValue
40 V
MX_C2_123
3.43 minutes
3.0351489024497855
0.7758514963328054
557.1968
[M+Na]+
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
5.531094220233937 ppm
-0.003081908000012845 Da