In-Silico Structure Database (LMISSD)

O H O O O P HO O O HO HO OH OH OH
Common Name
PI(O-16:1(11Z)/22:1(13Z))
Systematic Name
1-(11Z-hexadecenyl)-2-(13Z-docosenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06029AIO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
876.609168
Formula
C47H89O12P
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)
PHDFDWKMSNTRSH-YTRRNMGMSA-N
InChi (Click to copy)
InChI=1S/C47H89O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53/h10,12,17,19,40,42-47,49-53H,3-9,11,13-16,18,20-39H2,1-2H3,(H,54,55)/b12-10-,19-17-/t40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCCC/C=C\CCCC

References

Other Databases