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BioLiP

PDB CCD ID: 9XX
Number of entries in BioLiP: 30
Chemical formula: C38 H74 O4
InChI: InChI=1S/C38H74O4/c1-5-7-9-11-13-14-15-16-17-18-19-24-28-32-37(39)41-34-36(4)42-38(40)33-29-25-21-20-23-27-31-35(3)30-26-22-12-10-8-6-2/h35-36H,5-34H2,1-4H3/t35-,36-/m0/s1
InChIKey: LWLNRPPCJIGPLI-ZPGRZCPFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCC[CH](C)CCCCCCCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCC(C)CCCCCCCC
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C@@H](C)CCCCCCCC
ACDLabs 12.01C(CCC(OC(COC(CCCCCCCCCCCCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C
Name:(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate;
(S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate
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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