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Mgdg O-13:0_19:0

PubChem CID
164211019
Structure
Mgdg O-13:0_19:0_small.png
Molecular Formula
Synonyms
MGDG O-13:0_19:0
Molecular Weight
717.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Mgdg O-13:0_19:0.png

1.2 3D Status

Conformer generation is disallowed since too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[1-tridecoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C41H80O9/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-37(43)49-35(34-48-41-40(46)39(45)38(44)36(32-42)50-41)33-47-31-29-27-25-23-21-14-12-10-8-6-4-2/h35-36,38-42,44-46H,3-34H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

BPXCHKDNZPYVRK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C41H80O9
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
717.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
37
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
716.58023413 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
716.58023413 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
135 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
739
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
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
0
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 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
734.61406
Ionization Mode
positive
Retention Time
10.85
Top 5 Peaks

355.3208 100

537.5241 60.06

734.6141 10.01

Thumbnail
Thumbnail
2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
761.57844
Ionization Mode
negative
Retention Time
10.85
Top 5 Peaks

297.2792 100

715.5729 20.02

435.2965 5.01

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6 Information Sources

CONTENTS