Spectrum VF-NPL-QTOF000416 for (2E,4E)-12-[(10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid

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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
DQBXBQIOPVLJEV-SLTMLOGKSA-N
C36H58O11
666.397912676
O=C(O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)OC(CCCCC(C)CC(=CC(=CC(=O)O)C)C)C(C(=O)O)CO)CO)C
InChI=1S/C36H58O11/c1-23(15-25(3)17-27(5)19-33(40)41)11-7-9-13-31(39)29(21-37)36(46)47-32(30(22-38)35(44)45)14-10-8-12-24(2)16-26(4)18-28(6)20-34(42)43/h17-20,23-24,29-32,37-39H,7-16,21-22H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)/b25-17+,26-18+,27-19+,28-20+

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C1_648
5.624 minutes
3.1276246119715396
0.7638889605993741
689.3852
[M+Na]+
3.601289960967581 ppm
-0.0024826759999996284 Da