Dgdg O-16:4_18:5
PubChem CID
164217356
Structure
Molecular Formula
Synonyms
DGDG O-16:4_18:5
Molecular Weight
889.1 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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoxy]-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C49H76O14/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-41(51)61-38(35-58-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)36-59-48-47(57)45(55)43(53)40(63-48)37-60-49-46(56)44(54)42(52)39(34-50)62-49/h5-8,11-14,17-19,21-22,24-25,27-28,30,38-40,42-50,52-57H,3-4,9-10,15-16,20,23,26,29,31-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCDHUMVMPISFC-YHCYZVCPSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C49H76O14
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
889.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.7
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
33
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
888.52350709 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
888.52350709 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
63
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1450
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
9
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
906.55733
Ionization Mode
positive
Retention Time
7.55
Top 5 Peaks
565.4251 100
547.4146 100
291.232 100
906.5573 10.01
MoNA ID
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
933.52171
Ionization Mode
negative
Retention Time
7.55
Top 5 Peaks
273.1853 100
887.5162 83.33
631.3336 50
613.3231 50
933.5217 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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