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D-Pentamannuronic acid

CAT: 0931-T39276Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39276Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
183668-50-0
Target
Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
D-Pentamannuronic acid is an alginate oligomer, synthesized by marine brown algae and a select group of Gram-negative bacteria. This chemical compound is valuable for research related to pain and vascular dementia[4].
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](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
C30H42O31
Molecular Weight
898.635
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

GlyTouCan:G61688UV
CAS Number183668-50-0
PubChem CID156616984
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-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-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC30H42O31
Molecular Weight898.6
XLogP-9.9
Topological Polar Surface Area512
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count31
Rotatable Bond Count13
Heavy Atom Count61
Formal Charge0
Complexity1600
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)O)O)O)O)O)O)O)O)C(=O)O)O)O
InChI
InChI=1S/C30H42O31/c31-1-2(32)16(21(42)43)58-27(8(1)38)55-13-4(34)10(40)29(60-18(13)23(46)47)57-15-6(36)11(41)30(61-20(15)25(50)51)56-14-5(35)9(39)28(59-19(14)24(48)49)54-12-3(33)7(37)26(52)53-17(12)22(44)45/h1-20,26-41,52H,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t1-,2-,3+,4+,5+,6+,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,26+,27+,28+,29+,30+/m0/s1
InChIKey
XTVQVZDWFHITEQ-YLWRECDYSA-N
Chemical Structure
2D Structure
2D structure of GlyTouCan:G61688UV
CAS: 183668-50-0
CID: 156616984
Formula: C30H42O31
MW: 898.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight898.6
XLogP3-9.9
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count31
Rotatable Bond Count13
Exact Mass898.17100454
Monoisotopic Mass898.17100454
Topological Polar Surface Area512 Ų
Heavy Atom Count61
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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