In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[18:0/18:0],3'-[20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name
1'-[1-2-di-octadecanoyl-sn-glycero-3-phospho],3'-[1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12010294
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1505.034831
Formula
C85H150O17P2
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
NBUCOUBHCHXEHG-RTYPEGKMSA-N
InChi (Click to copy)
InChI=1S/C85H150O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h21-22,25-26,33-34,37-38,43-44,46,48,54,56,58,60,79-81,86H,5-20,23-24,27-32,35-36,39-42,45,47,49-53,55,57,59,61-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,26-22-,37-33-,38-34-,46-43-,48-44-,58-54-,60-56-/t79-,80-,81-/m1/s1
SMILES (Click to copy)
P(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O)(O)(OC[C@](O)([H])COP(OC[C@]([H])(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)=O)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 104
Rings 0
Aromatic Rings 0
Rotatable Bonds 82
Van der Waals Molecular Volume 1636.47
Topological Polar Surface Area 236.95
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 17
logP 27.25
Molar Refractivity 431.24