In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[18:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z)],3'-[18:2(9Z,12Z)/18:1(9Z)])
Systematic Name
1'-[1-(9Z,12Z-octadecadienoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho],3'-[1-(9Z,12Z-octadecadienoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12010855
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1474.987881
Formula
C83H144O17P2
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerophosphoglycerols [GP12]
Diacylglycerophosphoglycerophosphodiradylglycerols [GP1201]

String Representations

InChiKey (Click to copy)
AYVGVUVRZRLDCW-GNUCLQINSA-N
InChi (Click to copy)
InChI=1S/C83H144O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-41-36-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-37,39-42,46,54,58,77-79,84H,5-20,24,28-32,38,43-45,47-53,55-57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,27-23-,37-33-,39-34-,40-35-,41-36-,46-42-,58-54-/t77-,78+,79+/m0/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(O)=O)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 102
Rings 0
Aromatic Rings 0
Rotatable Bonds 79
Van der Waals Molecular Volume 1599.23
Topological Polar Surface Area 236.95
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 17
logP 26.24
Molar Refractivity 421.92