Spectrum Bruker_HCD_library000866 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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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+