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GT1b ganglioside

CAT: 0516-65/54-0001Size: 0.1 mgDry Ice: NoHazardous: No
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CAT#:0516-65/54-0001Size:0.1 mg
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CAS Number
59247-13-1
Structure Composition
Neu5Ac (a2-3) Gal (b1-3) GalNAc (b1-4) [Neu5Ac (a2-8) Neu5Ac (a2-3) ]Gal (b1-4) Glc (b1-1) Cer
Storage Conditions
-18 °C
Short Name
GT1b-ganglioside

Chemical Information

Trisialoganglioside GT1
CAS Number59247-13-1
PubChem CID6450319
IUPAC Name(2R,4S,5R,6R)-2-[(2S,3S,4R,5R,6S)-2-[(2R,3S,4S,5S,6S)-3-acetamido-2-[(2S,3R,4S,5S,6R)-4-[(2R,4S,5R,6R)-5-amino-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-1-(octadecanoylamino)octadec-4-en-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-6-[2-[(2R,4S,5R,6R)-5-amino-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-1,2-dihydroxyethyl]-4-hydroxyoxane-2-carboxylic acid
Molecular FormulaC88H157N5O44
Molecular Weight1989.2
XLogP-8.5
Topological Polar Surface Area822
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count47
Rotatable Bond Count62
Heavy Atom Count137
Formal Charge0
Complexity3520
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC(C(/C=C/CCCCCCCCCCCCC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O[C@]5(C[C@@H]([C@H]([C@@H](O5)C(C(O)O[C@]6(C[C@@H]([C@H]([C@@H](O6)C(C(CO)O)O)N)O)C(=O)O)O)N)O)C(=O)O)O)NC(=O)C)O[C@]7(C[C@@H]([C@H]([C@@H](O7)C(C(CO)O)O)N)O)C(=O)O)O)O)O
InChI
InChI=1S/C88H157N5O44/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-56(107)92-37-51(45(101)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)124-80-66(113)65(112)70(54(42-98)127-80)129-82-69(116)77(136-87(84(120)121)35-46(102)57(89)72(132-87)61(108)49(105)38-94)71(55(43-99)128-82)130-79-60(93-44(3)100)75(63(110)52(40-96)125-79)131-81-68(115)76(64(111)53(41-97)126-81)135-86(83(118)119)34-47(103)59(91)74(134-86)67(114)78(117)137-88(85(122)123)36-48(104)58(90)73(133-88)62(109)50(106)39-95/h30,32,45-55,57-82,94-99,101-106,108-117H,4-29,31,33-43,89-91H2,1-3H3,(H,92,107)(H,93,100)(H,118,119)(H,120,121)(H,122,123)/b32-30+/t45?,46-,47-,48-,49?,50?,51?,52-,53-,54+,55-,57+,58+,59+,60-,61?,62?,63+,64+,65+,66+,67?,68-,69-,70+,71+,72+,73+,74+,75-,76+,77-,78?,79+,80+,81+,82+,86+,87+,88+/m0/s1
InChIKey
NVNPEYQWKCQBBU-ADMXJUBYSA-N
Chemical Structure
2D Structure
2D structure of Trisialoganglioside GT1
CAS: 59247-13-1
CID: 6450319
Formula: C88H157N5O44
MW: 1989.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1989.2
XLogP3-8.5
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count47
Rotatable Bond Count62
Exact Mass1988.0201433
Monoisotopic Mass1988.0201433
Topological Polar Surface Area822 Ų
Heavy Atom Count137
Formal Charge0
Complexity3520
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GC4593-5mgGT1b-Ganglioside
OG03923-01GT1b-Ganglioside sodium
OG167138-01GT1b-Ganglioside ammonium
G2006-80Ganglioside GT1b, Human (Trisialoganglioside GT1b) discontinued
TRC-G235078-1MGGanglioside GT1b trisodium salt
207205-01Ganglioside GT1b, Trisodium Salt (GT1b 3Na, Trisialoganglioside GT1b 3Na)
HY-131686Ganglioside GT1b (bovine) (ammonium)
GTR19274661-01Ganglioside GT1b (bovine) trisodium
HY-131686A-01Ganglioside GT1b (porcine) (ammonium)
G2006-90Ganglioside GT1b, Bovine (Trisialoganglioside GT1b, IV3NeuAca2, II3NeuAca2-Gg4Cer)

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