Spectrum VF-NPL-LTQ002151 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
35
MX_C2_432_p04_D11_NEG_iTree_5.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.008673891009947
0.5183558405816584
190.97399473190308
M-H
429.99243018504535 ppm
-0.08211737209691705 Da