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Technical details about Heparan Sulfate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: A901698
Molecular Formula
C14H23NO21S3-2
Molecular Weight
637.5  g/mol
InChI Key
WKPUACLQLIIVJJ-RHKLHVFKSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,3R,4R,5S,6R)-4-hydroxy-3-methoxy-6-[(2S,3R,4S,5S,6R)-6-methoxy-4-oxido-5-(sulfooxyamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylate
2.1.2 InChI
InChI=1S/C14H24NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-15,17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/q-1/p-1/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1
2.1.3 InChI Key
WKPUACLQLIIVJJ-RHKLHVFKSA-M
2.1.4 Canonical SMILES
COC1C(C(C(OC1C(=O)[O-])OC2C(OC(C(C2[O-])NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O
2.1.5 Isomeric SMILES
CO[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1C(=O)[O-])O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2[O-])NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. A901698

2.3 Create Date
2011-11-09
3 Chemical and Physical Properties
Molecular Weight 637.5 g/mol
Molecular Formula C14H23NO21S3-2
XLogP3-5.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count22
Rotatable Bond Count12
Exact Mass636.99247026 g/mol
Monoisotopic Mass636.99247026 g/mol
Topological Polar Surface Area358 Ų
Heavy Atom Count39
Formal Charge-2
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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