In-Silico Structure Database (LMISSD)

O H O O O P HO O O HO HO OH OH OH
Common Name
PI(O-22:1(9Z)/20:2(5Z,8Z))
Systematic Name
1-(9Z-docosenyl)-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06029A90
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
930.656118
Formula
C51H95O12P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]

String Representations

InChiKey (Click to copy)
JGWHVYDGKSWRNT-BLPHRBGBSA-N
InChi (Click to copy)
InChI=1S/C51H95O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-60-42-44(43-61-64(58,59)63-51-49(56)47(54)46(53)48(55)50(51)57)62-45(52)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h23,25-26,28,32,34,44,46-51,53-57H,3-22,24,27,29-31,33,35-43H2,1-2H3,(H,58,59)/b25-23-,28-26-,34-32-/t44-,46?,47-,48?,49?,50?,51-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases