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Digalacturonic Acid

CAT: 0572-TRC-D446320-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D446320-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5894-59-7
Synonyms
D-4-O-alpha-D-Galactopyranuronosyl-galacturonic Acid;
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@H](O)[C@H]1O)C(=O)O
Molecular Formula
C12H18O13
Molecular Weight
370.26
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Digalacturonate

Alpha-D-GalpA-(1->4)-D-GalpA is a digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(14)-linkage. It is a conjugate acid of an alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-).

CAS Number5894-59-7
PubChem CID439694
IUPAC Name(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC12H18O13
Molecular Weight370.26
XLogP-4.2
Topological Polar Surface Area224
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity511
SMILES
[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O
InChI
InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1
InChIKey
IGSYEZFZPOZFNC-LKIWRGPLSA-N
Chemical Structure
2D Structure
2D structure of Digalacturonate
CAS: 5894-59-7
CID: 439694
Formula: C12H18O13
MW: 370.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.26
XLogP3-4.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass370.07474062
Monoisotopic Mass370.07474062
Topological Polar Surface Area224 Ų
Heavy Atom Count25
Formal Charge0
Complexity511
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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