Lnape 5:0/N-22:2
PubChem CID
165219892
Structure
Molecular Formula
Synonyms
LNAPE 5:0/N-22:2
Molecular Weight
617.8 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 flexible
[3-[2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C32H60NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)33-26-27-40-42(37,38)41-29-30(34)28-39-32(36)25-6-4-2/h9-10,12-13,30,34H,3-8,11,14-29H2,1-2H3,(H,33,35)(H,37,38)/b10-9-,13-12-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
HAEGIFOAHLJMSH-UTJQPWESSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(COC(=O)CCCC)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)
C32H60NO8P
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
617.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
31
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
617.40565487 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
617.40565487 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
131Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
759
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
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
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
616.39838
Ionization Mode
negative
Retention Time
7.61
Top 5 Peaks
101.0602 100
616.3984 70.07
514.3298 10.01
532.3403 10.01
152.9958 5.01
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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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