GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z))
PubChem CID
44260883
Structure
Molecular Formula
Synonyms
- GalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z))
- LMSP0504BI08
Molecular Weight
2299.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-11-16
- Modify:2025-01-25
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
(Z)-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-5-hydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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]hexacos-17-enamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C106H187N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(125)111-59(60(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-142-102-87(138)85(136)91(68(52-119)151-102)153-104-88(139)96(81(132)66(50-117)149-104)158-100-74(110-58(6)123)94(79(130)65(49-116)146-100)156-106-90(141)97(82(133)69(152-106)54-143-98-72(108-56(4)121)92(77(128)63(47-114)144-98)154-103-86(137)84(135)76(127)62(46-113)148-103)159-101-73(109-57(5)122)93(78(129)64(48-115)147-101)155-105-89(140)95(80(131)67(51-118)150-105)157-99-71(107-55(3)120)83(134)75(126)61(45-112)145-99/h21-22,41,43,59-69,71-106,112-119,124,126-141H,7-20,23-40,42,44-54H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,125)/b22-21-,43-41+/t59-,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-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
SKCRYQXZBWASMY-NNDNNGERSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCC/C=C/[C@H]([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)NC(=O)C)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[C@@H]9C([C@H]([C@H](C(O9)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C106H187N5O48
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
2299.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
30
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
48
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
70
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
2299.2379075 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2298.2345527 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
817 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
4090
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
29
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
18
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Metabolomics WorkbenchGalNAcalpha1-3Galbeta1-3GlcNAcbeta1-3(Galbeta1-3GlcNAcbeta1-6)Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/26:1(17Z))https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=31908
- PubChem
CONTENTS