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HexCer 22:3;2O/16:4

PubChem CID
164237807
Structure
HexCer 22:3;2O/16:4_small.png
Molecular Formula
Synonyms
HexCer 22:3;2O/16:4
Molecular Weight
744.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
HexCer 22:3;2O/16:4.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

(4Z,7Z,10Z,13Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,8,12-trien-2-yl]hexadeca-4,7,10,13-tetraenamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C44H73NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(47)37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)45-40(48)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h6,8,12,14,18-19,21,23-25,28,30-31,33,37-39,41-44,46-47,49-51H,3-5,7,9-11,13,15-17,20,22,26-27,29,32,34-36H2,1-2H3,(H,45,48)/b8-6-,14-12-,19-18+,24-21-,25-23+,30-28-,33-31+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

DQMPDTVEEFZMPL-GVAHXCTCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C44H73NO8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
744.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
8.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
31
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
743.53361829 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
743.53361829 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
149 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
53
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1100
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
7
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
7
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 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
744.54144
Ionization Mode
positive
Retention Time
8.39
Top 5 Peaks

316.2999 100

304.2999 20.02

334.3105 20.02

546.4675 10.01

248.2009 10.01

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
802.54748
Ionization Mode
negative
Retention Time
8.39
Top 5 Peaks

742.5264 100

580.4735 50.05

289.2537 20.02

179.0556 20.02

229.1836 20.02

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6 Information Sources

CONTENTS