PS2

O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-(PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE

Created:	2006-07-07
Last modified:	2020-06-05

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1 entries where PS2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	130
Chiral Atom Count	5
Bond Count	129
Aromatic Bond Count	0

2D diagram of PS2

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Chemical Component Summary
Name	O-[{[(2R)-2-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-3-(PALMITOYLOXY)PROPYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
Synonyms	DIBROMINATED PHOSPHATIDYLSERINE; 1-PALMITOYL-2-STEAROYL(9,10-DIBROMO)-SN-GLYCERO-3-[PHOSPHO-L-SERINE](SODIUM SALT)
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-3-[[(2R)-2-[(9S,10S)-9,10-dibromooctadecanoyl]oxy-3-hexadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
Formula	C₄₀ H₇₆ Br₂ N O₁₀ P
Molecular Weight	921.814
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC(Br)C(Br)CCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCC[CH](Br)[CH](Br)CCCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC(C(CCCCCCCC)Br)Br
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC[C@@H]([C@H](CCCCCCCC)Br)Br
InChI	InChI	1.03	InChI=1S/C40H76Br2NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-38(44)50-31-34(32-51-54(48,49)52-33-37(43)40(46)47)53-39(45)30-26-22-18-20-24-28-36(42)35(41)27-23-19-10-8-6-4-2/h34-37H,3-33,43H2,1-2H3,(H,46,47)(H,48,49)/t34-,35+,36+,37+/m1/s1
InChIKey	InChI	1.03	HQCXPRBKTHCWQI-HQPLKVBUSA-N

Related Resource References

Resource Name	Reference
PubChem	16040252

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