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(2-{[(2R)-3-(heptadecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

AlkaPlorer ID: AK318474

Synonym: None

IUPAC Name: [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

Structure

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

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InChI: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1

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InChIKey: SRRQPVVYXBTRQK-XMMPIXPASA-N

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Reference

PubChem CID: 24779463

CAS: 50930-23-9

SuperNatural Ⅲ: SN0353542-01

NPASS: NPC126366

Source

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

Properties Information

Molecule Weight: 509.66500000000025

TPSA？: 105.12000000000002

MolLogP？: 4.969700000000004

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 36.0 % 10.1016/j.bmc.2009.03.030
Homo sapiens Autotaxin Activity 89.0 % 10.1016/j.bmc.2009.03.030
Homo sapiens Autotaxin Activity 109.0 % 10.1016/j.bmc.2009.03.030

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT007625 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C 44520
AKRT009076 CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O enzymemap_57548
AKRT009077 CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCC[N+](C)(C)C>>C[N+](C)(C)CCO enzymemap_57548