NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
PubChem CID
44263143
Structure
Molecular Formula
Synonyms
- NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)
- LMSP0601GB04
Molecular Weight
2259.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-11-16
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
(2S,5R)-5-acetamido-2-[(2S,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(2S,4S,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(2S,4S,5S)-2-[(3S,4R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-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-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-2-[(2S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C102H179N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(124)107-56(57(120)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-141-95-81(133)80(132)87(67(50-115)147-95)150-97-83(135)91(75(127)62(45-110)143-97)152-93-71(105-54(5)118)78(130)85(65(48-113)145-93)148-96-82(134)90(74(126)61(44-109)142-96)151-94-72(106-55(6)119)79(131)86(66(49-114)146-94)149-98-84(136)92(76(128)63(46-111)144-98)156-102(100(139)140)42-59(122)70(104-53(4)117)89(155-102)77(129)64(47-112)153-101(99(137)138)41-58(121)69(103-52(3)116)88(154-101)73(125)60(123)43-108/h37,39,56-67,69-98,108-115,120-123,125-136H,7-36,38,40-51H2,1-6H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,124)(H,137,138)(H,139,140)/b39-37+/t56-,57+,58?,59?,60+,61?,62?,63?,64+,65?,66?,67?,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-,101+,102-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
OHLRLRMXRXPIAD-IWGKZTODSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
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[C@H]4C([C@H]([C@H](C(O4)CO)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O[C@H]6C([C@H]([C@H](C(O6)CO)O)O[C@@]7(CC([C@H](C(O7)[C@@H]([C@@H](CO)O[C@@]8(CC([C@H](C(O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C102H179N5O49
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
2259.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
31
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
49
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
2259.1702219 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2258.1668671 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
853Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
156
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
4100
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
28
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
16
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)
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 WorkbenchNeuAcalpha2-8NeuAcalpha2-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/22:0)https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=34180
- PubChem
CONTENTS