3GB

N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide

Created:	2011-08-04
Last modified:	2021-03-01

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1 entries where 3GB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	198
Chiral Atom Count	17
Bond Count	200
Aromatic Bond Count	0

2D diagram of 3GB

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Chemical Component Summary
Name	N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->4)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
Synonyms	Globotrihexosylceramide
Systematic Name (OpenEye OEToolkits)	N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]hexacosanamide
Formula	C₆₂ H₁₁₇ N O₁₈
Molecular Weight	1,164.588
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(O)/C=C/CCCCCCCCCCCCC)COC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)C3O)CO)CCCCCCCCCCCCCCCCCCCCCCCCC
SMILES	CACTVS	3.370	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	1.7.2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
Canonical SMILES	CACTVS	3.370	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI	InChI	1.03	InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1
InChIKey	InChI	1.03	YWHNDSBMLSKIRV-MMYBRHQRSA-N

Related Resource References

Resource Name	Reference
PubChem	44238198
ChEBI	CHEBI:75188

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