BioLiP

PDB

BioLiP

PDB CCD ID:

TU4

Number of entries in BioLiP:

Chemical formula:

C14 H26 O7

InChI:

InChI=1S/C14H26O7/c1-2-3-4-5-6-7-10(16)21-13-11(17)9(8-15)20-14(19)12(13)18/h9,11-15,17-19H,2-8H2,1H3/t9-,11-,12-,13+,14+/m1/s1

InChIKey:

XXOQQAWGIDQJOO-KVRLPLMBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O)CO)O
CACTVS 3.385	CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O
ACDLabs 12.01	C(CCCCCCC)(OC1C(C(O)OC(C1O)CO)O)=O
CACTVS 3.385	CCCCCCCC(=O)O[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O
OpenEye OEToolkits 2.0.7	CCCCCCCC(=O)OC1C(C(OC(C1O)O)CO)O

Name:

3-O-octanoyl-alpha-D-glucopyranose

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).