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GA2-Ganglioside

CAT: 0862-GC5605-100ugSize: 100 µgDry Ice: NoHazardous: No
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CAT#:0862-GC5605-100ugSize:100 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
35960-33-9
MDL Number
MFCD00131129
HS Code
2940000080
Purity
98.00%
Molecular Formula
C56H104N2O18
Molecular Weight
1093.4
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Ganglio-N-triaosylceramide

tumor associated marker for L5178 cells

CAS Number35960-33-9
PubChem CID133126497
IUPAC NameN-[(E,2R,3S)-1-[5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide
Molecular FormulaC56H104N2O18
Molecular Weight1093.4
XLogP8.1
Topological Polar Surface Area316
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count42
Heavy Atom Count76
Formal Charge0
Complexity1520
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)O)NC(=O)C)O)O)O)O)[C@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41?,42?,43?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m1/s1
InChIKey
FOCMISOLVPZNSV-CANPYCKCSA-N
Chemical Structure
2D Structure
2D structure of Ganglio-N-triaosylceramide
CAS: 35960-33-9
CID: 133126497
Formula: C56H104N2O18
MW: 1093.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1093.4
XLogP38.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count42
Exact Mass1092.72841447
Monoisotopic Mass1092.72841447
Topological Polar Surface Area316 Ų
Heavy Atom Count76
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count15
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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