Smgdg O-24:3_28:1
PubChem CID
165224690
Structure
Molecular Formula
Synonyms
SMGDG O-24:3_28:1
Molecular Weight
1069.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-10-10
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
[1-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] (Z)-octacos-17-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C61H112O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-57(63)71-55(54-70-61-59(65)60(73-74(66,67)68)58(64)56(52-62)72-61)53-69-51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,21-24,31,33,55-56,58-62,64-65H,3-15,17,19-20,25-30,32,34-54H2,1-2H3,(H,66,67,68)/b18-16-,23-21-,24-22-,33-31-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HTFCMECGZZQEPT-MXASZVHJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C61H112O12S
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1069.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
20
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
55
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1068.78745018 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1068.78745018 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
187Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
74
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1460
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
4
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)
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
1067.78017
Ionization Mode
negative
Retention Time
14.38
Top 5 Peaks
1067.78 100
645.368 0.50
241.0024 0.50
96.9601 0.50
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- PubChem
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