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0SM

Summary

Name:	TRIMETHYL-[2-[[(2S,3S)-2-(OCTADECANOYLAMINO)-3-OXIDANYL-BUTOXY]-OXIDANYL-PHOSPHORYL]OXYETHYL]AZANIUM
Synonyms:	N-OCTADECANOYL-D-ERYTHRO-SPHINGOSYLPHOSPHORYLCHOLINE
Formula:	C27 H58 N2 O6 P
Formal charge:	1
Formula weight:	537.733 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S,7S)-4-hydroxy-7-[(1S)-1-hydroxyethyl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphahexacosan-1-aminium 4-oxide
OpenEye OEToolkits	1.9.2	trimethyl-[2-[[(2S,3S)-2-(octadecanoylamino)-3-oxidanyl-butoxy]-oxidanyl-phosphoryl]oxyethyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)C)(OCC[N+](C)(C)C)O
InChI	InChI	1.03	InChI=1S/C27H57N2O6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-26(25(2)30)24-35-36(32,33)34-23-22-29(3,4)5/h25-26,30H,6-24H2,1-5H3,(H-,28,31,32,33)/p+1/t25-,26-/m0/s1
InChIKey	InChI	1.03	HJYAGZCWSLDECN-UIOOFZCWSA-O
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)[C@H](C)O
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(=O)OCC[N+](C)(C)C)[CH](C)O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](C)O
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(C)O

222415

PDB entries from 2024-07-10

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