An official website of the United States government

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate

PubChem CID
138197816
Structure
[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate_small.png
Molecular Formula
Synonyms
HBMP 16:3_16:3_18:1
Molecular Weight
975.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate.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 IUPAC Name

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C56H95O11P/c1-4-7-10-13-16-19-22-25-26-29-30-33-36-39-42-45-54(58)63-49-53(67-56(60)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)51-65-68(61,62)64-50-52(48-57)66-55(59)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-28,31-32,52-53,57H,4-7,10,13-16,19,22-24,29-30,33-51H2,1-3H3,(H,61,62)/b11-8-,12-9-,20-17-,21-18-,26-25-,31-27-,32-28-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KUPDBMPDPNHXHH-RHQKNIANSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C56H95O11P
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
975.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
15.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
51
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
974.66120084 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
974.66120084 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
155 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
68
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1460
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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 2019.04.19)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 4
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
992.69557
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
6.7
Top 5 Peaks

539.41 100

339.2894 10.01

307.2268 10.01

992.6956 5.01

Thumbnail
Thumbnail
2 of 4
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
973.65392
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
6.7
Top 5 Peaks

973.6539 100

249.186 30.03

281.2486 30.03

417.2417 5.01

691.398 5.01

Thumbnail
Thumbnail

6 Information Sources

CONTENTS