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[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

PubChem CID
138214483
Structure
[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate_small.png
Molecular Formula
Synonyms
HBMP 14:1_18:2_16:3
Molecular Weight
949.3 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
[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.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

[1-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[hydroxy-[3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C54H93O11P/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-54(58)65-51(47-61-52(56)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)49-63-66(59,60)62-48-50(46-55)64-53(57)44-41-38-35-32-28-21-18-15-12-9-6-3/h8,11,15-20,24-26,29,50-51,55H,4-7,9-10,12-14,21-23,27-28,30-49H2,1-3H3,(H,59,60)/b11-8-,18-15-,19-16-,20-17-,25-24-,29-26-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

MTYGGOZPDINYDY-KUVXJJKVSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

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

2.2 Molecular Formula

C54H93O11P
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
949.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
15.2
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
50
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
948.64555078 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
948.64555078 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
66
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1390
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
6
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
966.67992
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
6.46
Top 5 Peaks

545.457 100

337.2737 10.01

283.2268 10.01

307.2268 10.01

966.6799 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
947.63827
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
6.46
Top 5 Peaks

947.6382 100

279.233 30.03

225.186 30.03

249.186 30.03

697.445 5.01

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6 Information Sources

CONTENTS