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BioLiP

PDB CCD ID: 2OS
Number of entries in BioLiP: 0
Chemical formula: C20 H36 O12
InChI: InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1
InChIKey: NMVDZWILYFXVBZ-PQJCEUABSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCC(=O)O[CH]1[CH](O)[CH](CO)O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH]1O
ACDLabs 10.04O=C(OC1C(O)C(OC(CO)C1O)OC2(OC(C(O)C2O)CO)CO)CCCCCCC
CACTVS 3.341CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O
OpenEye OEToolkits 1.5.0CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O
Name:3-N-OCTANOYLSUCROSE;
3'-O-N-OCTANOYL-A-D-GLUCOPYRANOSYL-B-D-FRUCTOFURANOSIDE
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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