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GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0)

PubChem CID
44260353
Structure
GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0)_small.png
Molecular Formula
Synonyms
  • GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0)
  • LMSP0502AX06
Molecular Weight
2016.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-16
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0).png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4R,5R)-5-[(2S,4S,5S)-4-[(2R,4S,5S)-4-[(2R,4S,5S)-4-[(2R,4S,5S)-4-[(2R,4S,5S)-4-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-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]hexacosanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C94H170N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(107)96-52(53(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)50-124-88-73(117)71(115)80(60(48-103)131-88)133-89-74(118)72(116)81(61(49-104)132-89)134-90-76(120)83(66(110)56(44-99)126-90)136-92-78(122)85(68(112)58(46-101)128-92)138-94-79(123)86(69(113)59(47-102)130-94)139-93-77(121)84(67(111)57(45-100)129-93)137-91-75(119)82(65(109)55(43-98)127-91)135-87-63(95-51(3)105)70(114)64(108)54(42-97)125-87/h38,40,52-61,63-94,97-104,106,108-123H,4-37,39,41-50H2,1-3H3,(H,95,105)(H,96,107)/b40-38+/t52-,53+,54?,55?,56?,57?,58?,59?,60?,61?,63?,64-,65-,66-,67-,68-,69-,70+,71+,72+,73?,74?,75?,76?,77?,78?,79?,80+,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-,91+,92+,93+,94+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

AERZTGRUZDOEFS-HPQCQKCFSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]2C([C@H]([C@H](C(O2)CO)O[C@H]3C([C@H]([C@H](C(O3)CO)O)O[C@@H]4C([C@H]([C@H](C(O4)CO)O)O[C@@H]5C([C@H]([C@H](C(O5)CO)O)O[C@@H]6C([C@H]([C@H](C(O6)CO)O)O[C@@H]7C([C@H]([C@H](C(O7)CO)O)O[C@H]8C([C@H]([C@H](C(O8)CO)O)O)NC(=O)C)O)O)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C94H170N2O43
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Metabolomics Workbench ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
2016.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
27
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
43
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
65
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
2016.1210869 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2015.1177321 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
712 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
139
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3290
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
26
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
16
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Information Sources

  1. Metabolomics Workbench
    GalNAcbeta1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-3Galalpha1-4Galbeta1-4Glcbeta-Cer(d18:1/26:0)
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=31378
  2. PubChem
CONTENTS