An official website of the United States government

Smgdg O-16:0_16:1

PubChem CID
165255252
Structure
Smgdg O-16:0_16:1_small.png
Molecular Formula
Synonyms
SMGDG O-16:0_16:1
Molecular Weight
795.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-10-10
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Smgdg O-16:0_16:1.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

[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hexadecoxypropan-2-yl] (Z)-hexadec-9-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49-33-35(34-50-41-39(45)40(53-54(46,47)48)38(44)36(32-42)52-41)51-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,38-42,44-45H,3-13,15,17-34H2,1-2H3,(H,46,47,48)/b16-14-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MKGPNQMGEJRDBW-PEZBUJJGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCOCC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C41H78O12S
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
795.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
11.5
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
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
38
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
794.52139909 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
794.52139909 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
187 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
54
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1000
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
1
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

MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
793.51412
Ionization Mode
negative
Retention Time
8.43
Top 5 Peaks

793.5141 100

539.2897 0.50

241.0024 0.50

96.9601 0.50

Thumbnail
Thumbnail

6 Information Sources

CONTENTS