Structure Database (LMSD)

Common Name
PS(16:1(9Z)/14:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-tetradecanoyl-glycero-3-phosphoserine
Synonyms
  • PS(30:1)
  • PS(14:0_16:1)
LM ID
LMGP03010203
Formula
Exact Mass
Calculate m/z
705.458087
Sum Composition
Abbrev Chains
PS 14:0_16:1
Status
Active (generated by computational methods)


Classification

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
ZZTXSLYSBMQDFI-BKTZGLHTSA-N
InChi (Click to copy)
InChI=1S/C36H68NO10P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(38)44-29-32(30-45-48(42,43)46-31-33(37)36(40)41)47-35(39)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,32-33H,3-12,14,16-31,37H2,1-2H3,(H,40,41)(H,42,43)/b15-13-/t32-,33+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O)(=O)O

Other Databases

HMDB ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 739.53
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.54
Molar Refractivity 191.83

Admin

Created at
-
Updated at
25th Apr 2022
LIPID MAPS® abbreviations for glycerophospholipids (GP)

The LIPID MAPS® glycerophospholipid abbreviations (PC, PE, etc.) are used here to refer to species with one or two radyl side-chains where the structures of the side chains are indicated within parentheses in the 'Headgroup(sn1/sn2)' format (e.g. PC(16:0/18:1(9Z)). By default, R stereochemistry at the C-2 carbon of glycerol and attachment of the headgroup at the sn3 position is assumed. Also, acyl chains are assumed by default. The 'O-' prefix is used to indicate the presence of an alkyl ether substituent e.g. PC(O-16:0/18:1(9Z)), whereas the 'P-' prefix is used for the 1Z-alkenyl ether (Plasmalogen) substituent e.g. PC(P-16:0/18:1(9Z)).

For molecules with opposite (S) stereochemistry at C2 of the glycerol group and attachment of the headgroup at the sn1 position, the stereochemistry specification of [S] is appended to the abbreviation. The 'Headgroup(sn3/sn2)' abbreviation format is used.

For molecules with unknown stereochemistry at the C-2 carbon of the glycerol group, the stereochemistry specification of [U] is appended to the abbreviation and the structure is drawn with C-2 stereochemistry unspecified.