Metabolite Maltotetraose

Name

Maltotetraose

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 666.5777
Monoisotopic: 666.221858406

Chemical Formula

C₂₄H₄₂O₂₁

InChI Key

LUEWUZLMQUOBSB-AYQJAVFRSA-N

InChI

InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1

IUPAC Name

(3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

SMILES

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

Reactions

Icodextrin

Maltotetraose

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052s-2321309000-339e4ce9a5b6b7184b25
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-002r-0109714000-92449118dd9f88ced9e5
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-03di-0902000000-bada4f81875480cef630
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-03ds-4900000000-8c70af31defdcfbbdace
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-0501229000-128ec7f3aec321c37c85
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0100069000-c57b214fc55f8b620641
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02aj-0901006000-a08be49874f3301e8c4e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1101179000-8acd24ff8bdd9b97db1e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xs-1921211000-ce2dca9c77835505a693
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0901011000-6877b75850aa2601df47
1H NMR Spectrum	1D 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]-	251.9838471	predicted	DarkChem Lite v0.1.0
[M-H]-	234.4480471	predicted	DarkChem Lite v0.1.0
[M-H]-	227.46584	predicted	DeepCCS 1.0 (2019)
[M+H]+	251.5148471	predicted	DarkChem Lite v0.1.0
[M+H]+	236.4264471	predicted	DarkChem Lite v0.1.0
[M+H]+	229.17294	predicted	DeepCCS 1.0 (2019)
[M+Na]+	250.3725471	predicted	DarkChem Lite v0.1.0
[M+Na]+	233.4853471	predicted	DarkChem Lite v0.1.0
[M+Na]+	235.32979	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001296
KEGG Compound: C02052
ChemSpider: 388711
ChEBI: 143180
Wikipedia: Maltodextrin

Predicted Properties

Property	Value	Source
Water Solubility	350.0 mg/mL	ALOGPS
logP	-2.7	ALOGPS
logP	-8.2	Chemaxon
logS	-0.28	ALOGPS
pKa (Strongest Acidic)	11.19	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	21	Chemaxon
Hydrogen Donor Count	14	Chemaxon
Polar Surface Area	347.83 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	133.16 m³·mol^-1	Chemaxon
Polarizability	62.12 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Maltotetraose

Structure for Maltotetraose

Collision Cross Sections (CCS)