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Adgga 12:0_20:3_20:3

PubChem CID
138187258
Structure
Adgga 12:0_20:3_20:3_small.png
Molecular Formula
Synonyms
ADGGA 12:0_20:3_20:3
Molecular Weight
1027.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-05-10
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Adgga 12:0_20:3_20:3.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

6-[2,3-bis[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy]propoxy]-5-dodecanoyloxy-3,4-dihydroxyoxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C61H102O12/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-38-41-44-47-53(62)69-50-52(71-54(63)48-45-42-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2)51-70-61-59(57(66)56(65)58(73-61)60(67)68)72-55(64)49-46-43-39-35-18-15-12-9-6-3/h7-8,10-11,16-17,19-20,23-26,52,56-59,61,65-66H,4-6,9,12-15,18,21-22,27-51H2,1-3H3,(H,67,68)/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JNWFWOUKYYCHME-IIEKAORQSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCC(=O)OC1C(C(C(OC1OCC(COC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)O)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C61H102O12
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
1027.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
18.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
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
1026.73712868 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1026.73712868 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
175Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
73
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1550
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
6
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
1044.7715
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
8.8
Top 5 Peaks

359.2064 100

183.1754 50.05

363.2894 30.03

1044.771 30.03

651.5347 10.01

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2 of 4
View All
MS Category
In-Silico
MS Type
Other
MS Level
MS2
Precursor Type
[M-H]-
Precursor m/z
1025.72985
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
8.8
Top 5 Peaks

1025.73 100

199.1704 30.03

305.2486 30.03

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6 Information Sources

CONTENTS