In-Silico Structure Database (LMISSD)

Common Name
PS(14:1(9Z)/13:2(9E,11E)(8OH,13Ke))
Systematic Name
1-(9Z-tetradecenoyl)-2-(8-hydroxy-13-oxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AJY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
689.354017
Formula
C33H56NO12P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]

String Representations

InChiKey (Click to copy)
CSCHAZZIHIEMST-GIFVHZENSA-N
InChi (Click to copy)
InChI=1S/C33H56NO12P/c1-2-3-4-5-6-7-8-9-10-11-17-22-31(37)43-25-29(26-44-47(41,42)45-27-30(34)33(39)40)46-32(38)23-18-13-12-15-20-28(36)21-16-14-19-24-35/h5-6,14,16,19,21,24,28-30,36H,2-4,7-13,15,17-18,20,22-23,25-27,34H2,1H3,(H,39,40)(H,41,42)/b6-5-,19-14+,21-16+/t28?,29-,30+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC(O)/C=C/C=C/C=O)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O

References

Other Databases