BioLiP

PDB

BioLiP

PDB CCD ID:

TRV

Number of entries in BioLiP:

Chemical formula:

C14 H26 O7

InChI:

InChI=1S/C14H26O7/c1-2-3-4-5-6-7-11(16)20-8-10-12(17)13(18)14(19,9-15)21-10/h10,12-13,15,17-19H,2-9H2,1H3/t10-,12-,13+,14-/m1/s1

InChIKey:

UJGLCJCSHGMKFA-RUZUBIRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCCC(=O)OCC1C(C(C(O1)(CO)O)O)O
CACTVS 3.385	CCCCCCCC(=O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7	CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O
ACDLabs 12.01	OC1(CO)C(O)C(O)C(COC(=O)CCCCCCC)O1
CACTVS 3.385	CCCCCCCC(=O)OC[CH]1O[C](O)(CO)[CH](O)[CH]1O

Name:

6-O-octanoyl-beta-D-fructofuranose

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).