In-Silico Structure Database (LMISSD)

O H O O O NH 2 P HO O O H O OH
Common Name
PS(O-18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(11Z-octadecenyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03029APP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
821.557072
Formula
C46H80NO9P
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]
Glycerophosphoserines [GP03]
1-alkyl,2-acylglycerophosphoserines [GP0302]

String Representations

InChiKey (Click to copy)
QBMZBSGBMXOBHS-JOMUZUIOSA-N
InChi (Click to copy)
InChI=1S/C46H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22-23,26,28,43-44H,3-4,6,8-10,12,15,18,20-21,24-25,27,29-42,47H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-22-,28-26-/t43-,44+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCC/C=C\CCCCCC)(=O)O

References

Other Databases