
 CHEMBL314553

108109  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL314553

>  <PubChem CID>
44325402

>  <Formula>
C39H60NO7P

>  <Molecular Weight>
685.883000

>  <IUPAC Name>
[4-[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-phosphonooxypropyl]phenyl] 4-pentylbenzoate

>  <XlogP>
11.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCC=CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCCCC)COP(=O)(O)O

>  <Isomeric SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCCCC)COP(=O)(O)O

>  <InChI Std. ID>
InChI=1S/C39H60NO7P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-38(41)40-36(32-46-48(43,44)45)31-34-25-29-37(30-26-34)47-39(42)35-27-23-33(24-28-35)21-19-6-4-2/h12-13,23-30,36H,3-11,14-22,31-32H2,1-2H3,(H,40,41)(H2,43,44,45)/b13-12-/t36-/m0/s1

>  <InChI Key>
FWOUHSOVALWFJO-QPZFHVBGSA-N

