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GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)

PubChem CID
44260895
Structure
GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)_small.png
Molecular Formula
Synonyms
  • GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
  • LMSP0504BK04
Molecular Weight
2448.7 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(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0).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,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-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]docosanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C110H194N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(131)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-150-106-88(145)87(144)93(68(50-125)160-106)162-107-89(146)99(83(140)65(47-122)157-107)168-104-75(115-57(7)130)96(80(137)64(46-121)155-104)165-110-92(149)100(169-105-74(114-56(6)129)95(79(136)63(45-120)156-105)164-109-91(148)98(82(139)67(49-124)159-109)167-103-72(112-54(4)127)86(143)77(134)61(43-118)154-103)84(141)69(161-110)52-151-101-73(113-55(5)128)94(78(135)62(44-119)152-101)163-108-90(147)97(81(138)66(48-123)158-108)166-102-71(111-53(3)126)85(142)76(133)60(42-117)153-102/h38,40,58-69,71-110,117-125,131,133-149H,8-37,39,41-52H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,132)/b40-38+/t58-,59+,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,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-,103+,104-,105-,106+,107-,108-,109-,110-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

TUPOHWWNLPGIIE-OOAASNKCSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCC(=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[C@H]7C([C@H]([C@H](C(O7)CO)O)O)NC(=O)C)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

C110H194N6O53
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
2448.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
33
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
53
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
71
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
2448.2703299 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2447.2669750 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
905 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
169
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
4440
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(GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=31920
  2. PubChem
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