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BioLiP

PDB CCD ID: DSU
Number of entries in BioLiP: 3
Chemical formula: C22 H40 O12
InChI: InChI=1S/C22H40O12/c1-3-4-5-6-7-8-9-10-14(24)31-11-13-15(25)19(29)22(12-23,33-13)34-21-18(28)16(26)17(27)20(30-2)32-21/h13,15-21,23,25-29H,3-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,20-,21-,22+/m1/s1
InChIKey: GCKKEFVHVGTJPT-PZOSHJPSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)OC)O)O)O)O)O
CACTVS 3.341CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
CACTVS 3.341CCCCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](OC)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)OC)O)O)O)O)O
ACDLabs 10.04O=C(OCC2OC(OC1OC(OC)C(O)C(O)C1O)(CO)C(O)C2O)CCCCCCCCC
Name:((2R,3S,4S,5S)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)-5-((2R,3S,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHOXY-TETRAHYDRO-2H-PYRAN-2-YLOXY)-TETRAHYDROFURAN-2-YL)METHYL NONANOATE
ZINC: ZINC000016052022
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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