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BioLiP Library

PDB CCD ID: 8IO
Number of entries in BioLiP: 1
Chemical formula: C43 H81 O13 P
InChI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,35,38-43,46-50H,3-13,15,17-34H2,1-2H3,(H,51,52)/b16-14-/t35-,38-,39-,40-,41+,42+,43-/m1/s1
InChIKey: QMAMEGDTQPWOEM-BVEAMDPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCC
Name:[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[oxidanyl-[(2S,3R,5R,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] octadecanoate
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)(download the PDF file).
  • 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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