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NeuAcalpha2-6GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0)

PubChem CID
44262828
Structure
NeuAcalpha2-6GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0)_small.png
Molecular Formula
Synonyms
  • NeuAcalpha2-6GalNAcbeta1-4Galbeta1-4Glcbeta-Cer(d18:1/16:0)
  • LMSP0601EK01
Molecular Weight
1356.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-16
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NeuAcalpha2-6GalNAcbeta1-4Galbeta1-4Glcbeta-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

(2R,5R)-5-acetamido-2-[[(3R,4R,6S)-5-acetamido-6-[(3R,4R,6S)-6-[(3S,4R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C65H117N3O26/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(74)41(68-48(77)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-87-62-56(83)54(81)59(45(35-70)89-62)93-63-57(84)55(82)58(46(36-71)90-63)92-61-50(67-40(4)73)53(80)52(79)47(91-61)38-88-65(64(85)86)33-43(75)49(66-39(3)72)60(94-65)51(78)44(76)34-69/h29,31,41-47,49-63,69-71,74-76,78-84H,5-28,30,32-38H2,1-4H3,(H,66,72)(H,67,73)(H,68,77)(H,85,86)/b31-29+/t41-,42+,43?,44+,45?,46?,47?,49+,50?,51+,52-,53+,54+,55+,56?,57?,58-,59+,60?,61-,62+,63-,65+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VJRKUQJJFXCQIM-IRWYTRACSA-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[C@H]3C([C@H]([C@H](C(O3)CO[C@@]4(CC([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C65H117N3O26
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
1356.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
26
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
47
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1355.79253085 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1355.79253085 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
461Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
94
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2140
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
15
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
8
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

CONTENTS