In-Silico Structure Database (LMISSD)

Common Name
CL(1'-[20:0/20:4(5Z,8Z,11Z,14Z)],3'-[20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)])
Systematic Name
1'-[1-eicosanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho],3'-[1-2-di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol
LM ID
LMGP12011086
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1553.034831
Formula
C89H150O17P2
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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)
FLHMYGLXHHFZEJ-ZBXRBEHSSA-N
InChi (Click to copy)
InChI=1S/C89H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21,23-25,27-28,33,35-37,39-40,45,47-49,51-52,57,59-61,63-64,83-85,90H,5-20,22,26,29-32,34,38,41-44,46,50,53-56,58,62,65-82H2,1-4H3,(H,95,96)(H,97,98)/b25-21-,27-23-,28-24-,37-33-,39-35-,40-36-,49-45-,51-47-,52-48-,61-57-,63-59-,64-60-/t83-,84+,85+/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(CCCCCCCCCCCCCCCCCCC)=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 108
Rings 0
Aromatic Rings 0
Rotatable Bonds 82
Van der Waals Molecular Volume 1695.11
Topological Polar Surface Area 236.95
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 17
logP 27.91
Molar Refractivity 449.34