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BioLiP

PDB CCD ID: P0E
Number of entries in BioLiP: 1
Chemical formula: C39 H73 O9 P
InChI: InChI=1S/C39H73O9P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37,40H,3-13,15,19-36H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m0/s1
InChIKey: PGYPLYNHOCZJEB-JSTCSLLMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCO)OC(=O)CCCCCCCC=CCCCCCC
ACDLabs 10.04O=C(OC(COP(=O)(OCCO)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCC
CACTVS 3.341CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OCCO)OC(=O)CCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCO)OC(=O)CCCCCCC\C=C/CCCCCC
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCO)OC(=O)CCCCCCCC=CCCCCCC
Name:PHOSPHATIDYL ETHANOL;
(2S)-2-[(9E)-HEXADEC-9-ENOYLOXY]-3-{[HYDROXY(2-HYDROXYETHOXY)PHOSPHORYL]OXY}PROPYL (9E)-OCTADEC-9-ENOATE
DrugBank: DB04752
ZINC: ZINC000098209280
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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