Spectrum VF-NPL-QEHF006209 for (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic 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/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
C7H12O6
192.06338810399998
O=C(O)C1(O)CC(O)C(O)C(O)C1
AAWZDTNXLSGCEK-WYWMIBKRSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C2_432_p04_D11_POS_QEHF_156.raw
22
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.1352271732971815
0.5196721972858519
210.0972137451172
[M+NH4]+
22.62932857624615 ppm
-0.004754358882792076 Da