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NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))

PubChem CID
44263298
Structure
NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))_small.png
Molecular Formula
Synonyms
  • NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))
  • LMSP0601GW07
Molecular Weight
1791.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-16
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)).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

(2S,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-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/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(100)88-51(52(97)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-113-80-69(107)68(106)74(59(47-94)118-80)120-81-71(109)77(65(103)56(44-91)114-81)122-82-70(108)76(64(102)55(43-90)115-82)121-79-62(87-50(4)96)67(105)73(58(46-93)117-79)119-83-72(110)78(66(104)57(45-92)116-83)124-85(84(111)112)41-53(98)61(86-49(3)95)75(123-85)63(101)54(99)42-89/h19-20,37,39,51-59,61-83,89-94,97-99,101-110H,5-18,21-36,38,40-48H2,1-4H3,(H,86,95)(H,87,96)(H,88,100)(H,111,112)/b20-19-,39-37+/t51-,52+,53?,54+,55?,56?,57?,58?,59?,61+,62?,63+,64-,65-,66-,67+,68+,69?,70?,71?,72?,73+,74+,75?,76-,77-,78-,79-,80+,81-,82+,83-,85-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NIIUIRZTMDLBDM-KIQGIAKSSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

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)O[C@H]5C([C@H]([C@H](C(O5)CO)O)O[C@@]6(CC([C@H](C(O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C85H151N3O36
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
1791.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
23
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
36
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
60
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1790.0077281 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1790.0077281 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
620 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
124
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3000
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
21
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
12
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)

5 Information Sources

  1. Metabolomics Workbench
    NeuAcalpha1-3Galbeta1-4GlcNAcbeta1-3Galalpha1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=34335
  2. PubChem
CONTENTS