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Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))

PubChem CID
44261330
Structure
Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))_small.png
Molecular Formula
Synonyms
  • Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))
  • LMSP0505BS07
Molecular Weight
2961.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-16
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-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

(Z)-N-[(E,2S,3R)-1-[(2R,4R,5S)-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-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]tetracos-15-enamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C130H226N6O68/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-78(154)136-63(64(153)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-179-123-102(173)99(170)112(75(54-147)192-123)199-128-103(174)113(87(158)68(47-140)187-128)200-120-81(133-60(5)150)95(166)110(73(52-145)189-120)197-130-107(178)117(91(162)77(194-130)57-181-119-80(132-59(4)149)93(164)108(71(50-143)188-119)195-126-104(175)114(88(159)69(48-141)185-126)203-124-100(171)97(168)85(156)66(45-138)183-124)202-122-83(135-62(7)152)96(167)111(74(53-146)191-122)198-129-106(177)116(90(161)76(193-129)56-180-118-79(131-58(3)148)92(163)84(155)65(44-137)182-118)201-121-82(134-61(6)151)94(165)109(72(51-144)190-121)196-127-105(176)115(89(160)70(49-142)186-127)204-125-101(172)98(169)86(157)67(46-139)184-125/h22-23,40,42,63-77,79-130,137-147,153,155-178H,8-21,24-39,41,43-57H2,1-7H3,(H,131,148)(H,132,149)(H,133,150)(H,134,151)(H,135,152)(H,136,154)/b23-22-,42-40+/t63-,64+,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,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+,111+,112+,113-,114-,115-,116-,117-,118+,119+,120-,121-,122-,123+,124-,125+,126-,127-,128-,129-,130-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

MJDJPXZBXLAYPJ-HZSPLPQJSA-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[C@H]4C([C@H]([C@H](C(O4)CO[C@H]5C([C@H]([C@@H](C(O5)CO)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)O)O)O)NC(=O)C)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O[C@H]9C([C@H]([C@H](C(O9)CO[C@H]1C([C@H]([C@@H](C(O1)CO)O)O)NC(=O)C)O)O[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]1C([C@H]([C@H](C(O1)CO)O)O[C@@H]1C([C@H]([C@H](C(O1)CO)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C130H226N6O68
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
2961.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-8.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
42
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
68
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
81
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
2960.4444502 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
2959.4410953 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
1140Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
204
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
5610
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
41
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
26
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
    Galalpha1-3Galbeta1-4GlcNAcbeta1-3(GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3(Galalpha1-3Galbeta1-4GlcNAcbeta1-6)Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=32355
  2. PubChem
CONTENTS