Spectrum VF-NPL-QEHF012558 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
13
positive
65HCD
MX_C3_226_p03_E08_POS_QEHF_94.raw
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.805213130169434
0.741891868753567
429.13671875
[M+Na]+
1.3117078437205039 ppm
-5.629020000128548E-4 Da