General Information of the Compound
| Compound ID |
CP0509970
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| Compound Name |
[(2R)-3-(4-hex-5-ynoxyphenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
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| Structure |
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| Formula |
C33H54NO6P
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| Molecular Weight |
591.77
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| Canonical SMILES |
CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](COP(O)(O)=O)Cc1ccc(OCCCCC#C)cc1
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| InChI |
InChI=1S/C33H54NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-33(35)34-31(29-40-41(36,37)38)28-30-23-25-32(26-24-30)39-27-21-8-6-4-2/h2,13-14,23-26,31H,3,5-12,15-22,27-29H2,1H3,(H,34,35)(H2,36,37,38)/b14-13-/t31-/m1/s1
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| InChIKey |
RRRHJQRLAJDIHS-LLDSFBTISA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03925, Lysophosphatidic acid receptor 1
Protein ID: PT02824, Lysophosphatidic acid receptor 3