Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: 55NG3O9NDD
CAS number: 18968-14-4
InChI Key: AEMOLEFTQBMNLQ-DTEWXJGMSA-N
InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1
IUPAC Name: (2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES: O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0003402
KEGG Compound: C08348
PubChem Compound: 441476
PubChem Substance: 46507499
ChemSpider: 390200
ChEBI: 47954
ZINC: ZINC000004097542
PDBe Ligand: GTR

PDB Entries

1kcc / 1kcd / 1n7q / 2v8k / 3njv / 4mij / 4n17 / 4n8y / 4ovr / 4pf8 …

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Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
Unlock 175K+ rows when you subscribe.View sample data

Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Property	Value	Source
melting point (°C)	142-144 °C	Anderson, F. B.; Clinica Chimica Acta 1965, V12(6), P669-70 CAPLUS

Predicted Properties

Property	Value	Source
Water Solubility	295.0 mg/mL	ALOGPS
logP	-2.3	ALOGPS
logP	-2.6	Chemaxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	3.21	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	127.45 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	35.79 m³·mol^-1	Chemaxon
Polarizability	16.37 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	-	0.578
Blood Brain Barrier	+	0.5892
Caco-2 permeable	-	0.7
P-glycoprotein substrate	Non-substrate	0.6735
P-glycoprotein inhibitor I	Non-inhibitor	0.9619
P-glycoprotein inhibitor II	Non-inhibitor	0.9857
Renal organic cation transporter	Non-inhibitor	0.9366
CYP450 2C9 substrate	Non-substrate	0.8459
CYP450 2D6 substrate	Non-substrate	0.9061
CYP450 3A4 substrate	Non-substrate	0.7387
CYP450 1A2 substrate	Non-inhibitor	0.9586
CYP450 2C9 inhibitor	Non-inhibitor	0.977
CYP450 2D6 inhibitor	Non-inhibitor	0.9713
CYP450 2C19 inhibitor	Non-inhibitor	0.9793
CYP450 3A4 inhibitor	Non-inhibitor	0.8309
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.97
Ames test	Non AMES toxic	0.9426
Carcinogenicity	Non-carcinogens	0.9428
Biodegradation	Ready biodegradable	0.7998
Rat acute toxicity	1.6092 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9828
hERG inhibition (predictor II)	Non-inhibitor	0.9744

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0fvi-3900000000-623cfb10797e088f31a3
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-00kr-6900000000-a4a0a279e2e16f432677
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-000i-9100000000-1c90dbe22f830f93ad0f
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-004i-9000000000-cefd20d23fb5136d2104
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-3a39449d2e6aa10234be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2900000000-48ed0829b5fce66f8d71
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-005a-2900000000-010a8307eb17a5b4a8cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a71-9500000000-c499dd509a03e2597d7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9100000000-bcbcf0fb9fe4df88bc0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0q29-9200000000-d90c328665d0b887bfa1
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,1H] 2D NMR Spectrum	2D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.4775955	predicted	DarkChem Lite v0.1.0
[M-H]-	141.3027955	predicted	DarkChem Lite v0.1.0
[M-H]-	141.1298	predicted	DeepCCS 1.0 (2019)
[M+H]+	142.3730955	predicted	DarkChem Lite v0.1.0
[M+H]+	142.3484955	predicted	DarkChem Lite v0.1.0
[M+H]+	143.52547	predicted	DeepCCS 1.0 (2019)
[M+Na]+	141.6974955	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.438	predicted	DeepCCS 1.0 (2019)