Spectrum VF-NPL-LTQ001568 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
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+
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
DQBXBQIOPVLJEV-SLTMLOGKSA-N

Mass Spectral Metadata

NameValue
35
positive
MX_C1_648_p15_B09_04_POS_iTree_04.raw
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.2854437894746464
0.7191331272146599
705.2930603027344
M-H
56575.6646033168 ppm
39.90242362673439 Da