Spectrum VF-NPL-QTOF003849 for 3Beta-Hydroxydeoxodihydrodeoxygedunin

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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
FJIIOEQLAAKWEL-VISHRWGOSA-N
C28H38O6
470.26683893599994
O=C1OC(C2=COC=C2)C3(C(=C1)C4(C)C(OC(=O)C)CC5C(C)(C)C(O)CCC5(C)C4CC3)C
InChI=1S/C28H38O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h9,12,14-15,18-19,21-22,24,30H,7-8,10-11,13H2,1-6H3/t18?,19?,21-,22+,24-,26?,27+,28?/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
NP_C2_405
5.6447 minutes
3.6687644554208783
0.91141463834452
493.2541
[M+Na]+
5.0864980138425775 ppm
-0.002508935999969708 Da