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Fucoxanthinol 3-palmitoleate

PubChem CID
171121477
Structure
Fucoxanthinol 3-palmitoleate_small.png
Molecular Formula
Synonyms
  • FOH16:1
  • FOH-3-C16:1
  • Fucoxanthinol 3-palmitoleate
  • Fucoxanthinol 3-(9Z-hexadecenoate)
Molecular Weight
853.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2024-04-18
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Fucoxanthinol 3-palmitoleate.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C56H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-51(59)61-48-40-53(8,9)56(55(11,41-48)62-56)42-49(58)46(5)34-28-33-44(3)30-26-25-29-43(2)31-27-32-45(4)36-37-50-52(6,7)38-47(57)39-54(50,10)60/h17-18,25-34,36,47-48,57,60H,12-16,19-24,35,38-42H2,1-11H3/b18-17-,26-25+,31-27+,33-28+,43-29+,44-30+,45-32+,46-34+/t37?,47-,48-,54+,55+,56-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.2 InChIKey

LRRONDIEVKPHQF-WLZTUHIMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]1C[C@@]2([C@@](O2)(C(C1)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O)/C)/C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C56H84O6
Computed by PubChem 2.2 (PubChem release 2021.10.14)

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
853.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
14.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
852.62679039 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
852.62679039 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
96.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
62
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1820
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
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
8
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
No
Reference
Computed by PubChem (release 2021.10.14)

5 Information Sources

CONTENTS