4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID|(2S,3S,4R,5R,6R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4...

General Information

Structure

Molecular Formula

C₁₅H₂₂O₁₄

Molecular Mass

426.32678

Exact Mass

426.10095538

Charge

InChI

InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12-,13+,15+/m1/s1

InChIKey

GZJXZKGVHLWBOW-RJABHKQUSA-N

Canonic Smiles

O[C@@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)O[C@@](OC2)(C)C(=O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)C(=O)O

Isomeric Smiles

C[C@@]1(OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(=O)O

Calculated Properties

JChem

Acid pKa

2.6273286

H Acceptors

H Donor

LogD (pH = 5.5)

-7.892624

LogD (pH = 7.4)

-9.861414

Log P

-2.9120698

Molar Refractivity

81.7317

Polarizability

34.59972

Polar Surface Area

221.9

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.82

LOG S

-0.66

Solubility (Water)

9.41e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->4)-BETA-D-GLUCURONIC ACID

IUPAC name

(2S,3S,4R,5R,6R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid

IUPAC Traditional name

(2S,3S,4R,5R,6R)-3-{[(2S,4aR,6S,7S,8R,8aS)-2-carboxy-7,8-dihydroxy-2-methyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4,5,6-trihydroxyoxane-2-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

16096759346509174

PubChem CID

6602345

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available