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GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)

PubChem CID
44260884
Structure
GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)_small.png
Molecular Formula
Synonyms
  • GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)
  • LMSP0504BJ01
Molecular Weight
2307.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-16
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0).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,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5S)-4-[(2S,4R,5S)-3-acetamido-4-[(2R,4S,5S)-4-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4R,5S)-3-acetamido-4-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-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-hydroxyoctadec-4-en-2-yl]hexadecanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C102H179N5O52/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(120)51(107-62(121)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)44-140-97-81(136)79(134)85(60(43-115)150-97)152-99-82(137)90(74(129)58(41-113)147-99)157-95-66(106-50(7)119)88(72(127)57(40-112)145-95)154-101-84(139)91(158-96-65(105-49(6)118)87(71(126)56(39-111)146-96)153-100-83(138)89(73(128)59(42-114)148-100)156-94-63(103-47(4)116)76(131)68(123)53(36-108)144-94)75(130)61(151-101)45-141-93-64(104-48(5)117)86(70(125)55(38-110)143-93)155-102-92(78(133)69(124)54(37-109)149-102)159-98-80(135)77(132)67(122)46(3)142-98/h32,34,46,51-61,63-102,108-115,120,122-139H,8-31,33,35-45H2,1-7H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,121)/b34-32+/t46?,51-,52+,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+,95-,96-,97+,98+,99-,100-,101-,102-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

FNJDBRKNLZUYCX-WBNMFYCRSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCC(=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)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O[C@H]4C([C@H]([C@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO)O)O[C@H]6C([C@H]([C@H](C(O6)CO)O)O)O[C@@H]7[C@H](C([C@@H](C(O7)C)O)O)O)NC(=O)C)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O[C@H]9C([C@H]([C@H](C(O9)CO)O)O[C@@H]1C([C@H]([C@H](C(O1)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C102H179N5O52
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
2307.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
32
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
52
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
63
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
2307.1549658 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2306.1516109 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
876 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
159
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
4170
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
32
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
20
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
    GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Fucalpha1-2Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=31909
  2. PubChem
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