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D-Octamannuronic acid

CAT: 0013-GTR19188730Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19188730Size:1 mg
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Description
D-Octamannuronic acid is an alginate-derived oligosaccharide sourced from brown algae and specific bacteria. It serves as a research tool in biomedical studies, with applications in investigating mechanisms related to pain and vascular dementia in experimental models.
CAS Number
862694-98-2
Field of Research
Infectious Disease & Virology
Smiles
O[C@@H]1O[C@@H] ([C@@H] (O[C@@H]2O[C@@H] ([C@@H] (O[C@@H]3O[C@@H] ([C@@H] (O[C@@H]4O[C@@H] ([C@@H] (O[C@@H]5O[C@@H] ([C@@H] (O[C@@H]6O[C@@H] ([C@@H] (O[C@@H]7O[C@@H] ([C@@H] (O[C@@H]8O[C@@H] ([C@@H] (O) [C@H] (O) [C@@H]8O) C (O) =O) [C@H] (O) [C@@H]7O) C (O) =O) [C@H] (O) [C@@H]6O) C (O) =O) [C@H] (O) [C@@H]5O) C (O) =O) [C@H] (O) [C@@H]4O) C (O) =O) [C@H] (O) [C@@H]3O) C (O) =O) [C@H] (O) [C@@H]2O) C (O) =O) [C@H] (O) [C@@H]1O) C (O) =O
Molecular Formula
C48H66O49
Molecular Weight
1427.007
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

D-Octamannuronic acid
CAS Number862694-98-2
PubChem CID162642256
IUPAC Name(2S,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC48H66O49
Molecular Weight1427.0
XLogP-15.6
Topological Polar Surface Area801
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count49
Rotatable Bond Count22
Heavy Atom Count97
Formal Charge0
Complexity2820
SMILES
[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@@H]([C@@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@@H]([C@@H](O[C@@H]5C(=O)O)O[C@H]6[C@@H]([C@@H]([C@@H](O[C@@H]6C(=O)O)O[C@H]7[C@@H]([C@@H]([C@@H](O[C@@H]7C(=O)O)O[C@H]8[C@@H]([C@@H]([C@@H](O[C@@H]8C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C(=O)O)O)O
InChI
InChI=1S/C48H66O49/c49-1-2(50)25(33(66)67)91-42(11(1)59)85-19-4(52)13(61)44(93-27(19)35(70)71)87-21-6(54)15(63)46(95-29(21)37(74)75)89-23-8(56)17(65)48(97-31(23)39(78)79)90-24-9(57)16(64)47(96-32(24)40(80)81)88-22-7(55)14(62)45(94-30(22)38(76)77)86-20-5(53)12(60)43(92-28(20)36(72)73)84-18-3(51)10(58)41(82)83-26(18)34(68)69/h1-32,41-65,82H,(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t1-,2-,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1
InChIKey
TYKJWORTIBLUFL-KNFIUSBISA-N
Chemical Structure
2D Structure
2D structure of D-Octamannuronic acid
CAS: 862694-98-2
CID: 162642256
Formula: C48H66O49
MW: 1427.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1427.0
XLogP3-15.6
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count49
Rotatable Bond Count22
Exact Mass1426.2672684
Monoisotopic Mass1426.2672684
Topological Polar Surface Area801 Ų
Heavy Atom Count97
Formal Charge0
Complexity2820
Isotope Atom Count0
Defined Atom Stereocenter Count40
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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