Dgdg O-24:4_16:4
PubChem CID
164498597
Structure
Molecular Formula
Synonyms
DGDG O-24:4_16:4
Molecular Weight
975.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-07-15
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers
[1-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C55H90O14/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-64-41-44(67-47(57)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)42-65-54-53(63)51(61)49(59)46(69-54)43-66-55-52(62)50(60)48(58)45(40-56)68-55/h5-8,11-14,17-18,20-21,26,28,32,34,44-46,48-56,58-63H,3-4,9-10,15-16,19,22-25,27,29-31,33,35-43H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,28-26-,34-32-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
ZCOOKKHIFSYKRN-RWEMROHPSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C55H90O14
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
975.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
9.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
40
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
974.63305754 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
974.63305754 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
214 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
69
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1510
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
11
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
8
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+NH4]+
Precursor m/z
992.66688
Ionization Mode
positive
Retention Time
8.94
Top 5 Peaks
651.5347 100
403.3571 100
633.5241 100
992.6669 10.01
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
1019.63126
Ionization Mode
negative
Retention Time
8.94
Top 5 Peaks
247.1697 100
973.6258 83.33
743.4588 50
725.4482 50
1019.631 16.67
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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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