Spectrum MetaboBASE0197 for Pygenic acid A 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
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
HFGSQOYIOKBQOW-RFMFWNHYSA-N
C30H48O4
472.355260016
O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC4(C)C3(C)CC1

Mass Spectral Metadata

NameValue
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LC-ESI-TOF
impact HD
ESI
negative
MS2
5
Nitrogen
40
0.016
2014-07-26 05:57:36+02:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
1355.4
C:\Data\Confirmed standards 24_July_2014\MSMS\Pygenic Acid A vial 61_1-B,2_01_491.d
0.7588254606422276
0.3295537102846126
471.3478
[M-H]-
0.39040385887346 ppm
-1.8401599999151586E-4 Da