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Adgga 16:1_18:0_20:1

PubChem CID
138198937
Structure
Adgga 16:1_18:0_20:1_small.png
Molecular Formula
Synonyms
ADGGA 16:1_18:0_20:1
Molecular Weight
1063.6 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 16:1_18:0_20:1.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

5-[(Z)-hexadec-9-enoyl]oxy-3,4-dihydroxy-6-[3-[(Z)-icos-11-enoyl]oxy-2-octadecanoyloxypropoxy]oxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C63H114O12/c1-4-7-10-13-16-19-22-25-27-28-30-32-34-37-40-43-46-49-55(64)71-52-54(73-56(65)50-47-44-41-38-36-33-29-26-23-20-17-14-11-8-5-2)53-72-63-61(59(68)58(67)60(75-63)62(69)70)74-57(66)51-48-45-42-39-35-31-24-21-18-15-12-9-6-3/h21,24-25,27,54,58-61,63,67-68H,4-20,22-23,26,28-53H2,1-3H3,(H,69,70)/b24-21-,27-25-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KXZFBLWTXKDOIO-HBLVUIEFSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)C(=O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C63H114O12
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
1063.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
22
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
57
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1062.83102907 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1062.83102907 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
75
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1400
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
2
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
1080.8654
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
positive
Collision Energy
45 V
Retention Time
10.91
Top 5 Peaks

413.2534 100

237.2224 50.05

1080.865 30.03

367.3207 30.03

341.3051 30.03

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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
1061.82375
Instrument
SCIEX 5600
Instrument Type
in-silico QTOF
Ionization Mode
negative
Collision Energy
45 V
Retention Time
10.91
Top 5 Peaks

1061.824 100

253.2173 30.03

309.2799 30.03

283.2643 30.03

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6 Information Sources

CONTENTS