Monoerucin

Base Information

• Chemical Name: Monoerucin
• CAS No.: 5389-95-7
• Molecular Formula: C25H48O4
• Molecular Weight: 412.654
• European Community (EC) Number: 248-812-6
• UNII: KL48IT5UG7
• DSSTox Substance ID: DTXSID801273979
• Nikkaji Number: J383.031D
• Mol file: 5389-95-7.mol

Synonyms:Monoerucin;1-Monoerucin;Glyceryl 1-erucate;KL48IT5UG7;28063-42-5;5389-95-7;UNII-KL48IT5UG7;13-Docosenoic acid, 2,3-dihydroxypropyl ester, (13Z)-;1-(cis-13-Docosenoyl)-rac-glycerol;1-erucoylglycerol;MG 22:1;2,3-Dihydroxypropyl cis-13-docosenoate;2,3-dihydroxypropyl (Z)-docos-13-enoate;Glycerol alpha-Monoerucate;1-(13Z-docosenoyl)-glycerol;SCHEMBL1067259;1-acylglycerol 22:1(13Z);CHEBI:142498;ZXNAIPHYBVMMPY-KTKRTIGZSA-N;DTXSID801273979;1-Mono-cis-13-docosenoyl Glycerol;MAG 22:1;HY-W127438;2,3-Dihydroxypropyl (13Z)-13-docosenoate;CS-0185670;M1076;2,3-Dihydroxypropyl (13Z)-13-docosenoate #;2,3-DIHYDROXYPROPYL (13Z)-DOCOS-13-ENOATE

Chemical Property of Monoerucin

Chemical Property:

• PSA: 66.76000
• LogP: 6.48070
• XLogP3: 8.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 23
• Exact Mass: 412.35526001
• Heavy Atom Count: 29
• Complexity: 368

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)O
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(CO)O