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name Structure Reference Source Properties Activities Metabolism

(2-{[2-hydroxy-3-(nonadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

AlkaPlorer ID: AK321081

Synonym: None

IUPAC Name: [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Structure

SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C

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InChI: InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1

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InChIKey: WYIMORDZGCUBAA-AREMUKBSSA-N

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Reference

PubChem CID: 24779472

NPASS: NPC324165

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 537.7190000000002

TPSA？: 105.12000000000002

MolLogP？: 5.749900000000006

Number of H-Donors: 1

Number of H-Acceptors: 7

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Autotaxin Activity 59.0 % 10.1016/j.bmc.2009.03.030
Homo sapiens Autotaxin Activity 99.0 % 10.1016/j.bmc.2009.03.030
Homo sapiens Autotaxin Activity 111.0 % 10.1016/j.bmc.2009.03.030

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT007741 CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C 67512
AKRT008248 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C 67520
AKRT008297 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C 67508
AKRT008300 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](O)CO 67516
AKRT008301 CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C 67516
AKRT008356 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C 67504
AKRT009171 CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C 67504
AKRT009172 CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCC[N+](C)(C)C 67508