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GD1a ganglioside

CAT: 0516-65/52-0010Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0516-65/52-0010Size:1 mg
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CAS Number
12707-58-3
Structure Composition
Neu5Ac (a2-3) Gal (b1-3) GalNAc (b1-4) [Neu5Ac (a2-3) ]Gal (b1-4) Glc (b1-) Cer
Storage Conditions
-18 °C
Short Name
GD1a-ganglioside

Chemical Information

Ganglioside GD1a

Ganglioside GD1A is a sialic acid-containing glycosphingolipid antigen and a component of the cell plasma membrane that modulates cell signal transduction, with a designation of GD1a. It can be considered as an autoantigen and is commonly associated with autoimmune neuropathies such as Guillain-Barre syndrome and multiple sclerosis.

CAS Number12707-58-3
PubChem CID44145122
IUPAC Namedisodium;(5R)-5-acetamido-2-[6-[3-acetamido-2-[4-[(5R)-5-acetamido-2-carboxylato-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)icos-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
Molecular FormulaC86H150N4Na2O39
Molecular Weight1910.1
Topological Polar Surface Area692
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count39
Rotatable Bond Count59
Heavy Atom Count131
Formal Charge0
Complexity3230
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5(CC([C@H](C(O5)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)NC(=O)C)OC6(CC([C@H](C(O6)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCCCC)O.[Na+].[Na+]
InChI
InChI=1S/C86H152N4O39.2Na/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-51(100)50(90-60(105)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46-118-80-69(111)67(109)72(57(43-94)120-80)123-82-71(113)78(129-86(84(116)117)39-53(102)62(88-48(4)98)77(128-86)65(107)55(104)41-92)74(59(45-96)122-82)124-79-63(89-49(5)99)75(66(108)56(42-93)119-79)125-81-70(112)68(110)73(58(44-95)121-81)126-85(83(114)115)38-52(101)61(87-47(3)97)76(127-85)64(106)54(103)40-91;;/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,37-46H2,1-5H3,(H,87,97)(H,88,98)(H,89,99)(H,90,105)(H,114,115)(H,116,117);;/q;2*+1/p-2/b36-34+;;/t50-,51+,52?,53?,54-,55-,56?,57?,58?,59?,61+,62+,63?,64-,65-,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,85?,86?;;/m0../s1
InChIKey
CWLDKTAXQZEVQN-CUEXFKMESA-L
Chemical Structure
2D Structure
2D structure of Ganglioside GD1a
CAS: 12707-58-3
CID: 44145122
Formula: C86H150N4Na2O39
MW: 1910.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1910.1
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count39
Rotatable Bond Count59
Exact Mass1908.9672595
Monoisotopic Mass1908.9672595
Topological Polar Surface Area692 Ų
Heavy Atom Count131
Formal Charge0
Complexity3230
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count26
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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