Spectrum VF-NPL-QEHF000937 for 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0⁷,¹²]docosa-6,10,17,21-tetraene-11,22-dicarboxylate

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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/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1
C13H18O6
270.110338296
OCC1OC(OCC=2C=CC=CC2)C(O)C(O)C1O
GKHCBYYBLTXYEV-UJPOAAIJSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C1_169_p3_E11_POS_QEHF_218.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.541522742529044
0.725089249018932
309.073486328125
[M+K]+
437.28101520659357 ppm
-0.13515196787500372 Da