PSC

(7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE

Created:	2003-12-02
Last modified:	2020-05-27

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74 entries where PSC is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	133
Chiral Atom Count	2
Bond Count	132
Aromatic Bond Count	0

2D diagram of PSC

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Chemical Component Summary
Name	(7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE
Synonyms	PHOSPHATIDYLCHOLINE; 2-LINOLEOYL-1-PALMITOYL-SN-GYCEROL-3-PHOSPHOCHOLINE
Systematic Name (OpenEye OEToolkits)	2-[[(2R)-3-hexadecanoyloxy-2-[(9Z)-octadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium
Formula	C₄₂ H₈₁ N O₈ P
Molecular Weight	759.068
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCC(OC(=O)CCCCCCC\C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C/C=C/CCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CC=CCCCCC
InChI	InChI	1.03	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14+,21-20-/t40-/m1/s1
InChIKey	InChI	1.03	JLPULHDHAOZNQI-AUSZDXHESA-O

Related Resource References

Resource Name	Reference
PubChem	5289212

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