Spectrum VF-NPL-QEHF012550 for methyl (1S,4aS,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

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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/C17H26O11/c1-5-8-9(12(21)10(5)19)6(15(24)25-2)4-26-16(8)28-17-14(23)13(22)11(20)7(3-18)27-17/h4-5,7-14,16-23H,3H2,1-2H3/t5-,7-,8-,9-,10-,11-,12?,13+,14-,16+,17+/m1/s1
C17H26O11
406.147511652
O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3C
QDEYKGKBMCIYCT-PHINXLAUSA-N

Mass Spectral Metadata

NameValue
35HCD
MX_C3_226_p03_E08_NEG_QEHF_96.raw
14
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.185361170702071
0.6246126135009936
405.1402282714844
[M-H]-
0.018217187806055118 ppm
-7.380515626209672E-6 Da