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BioLiP

PDB CCD ID: GMM
Number of entries in BioLiP: 1
Chemical formula: C66 H126 O8
InChI: InChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1
InChIKey: BVARSKHQNMUXIB-WOUBZNJSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCC)C(=O)OCC1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCC)C(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
CACTVS 3.341CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04O=C(OCC1OC(O)C(O)C(O)C1O)C(CCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCCC=CCCCCCCCCC=CCCCCCCCCCCCCCCCCCCC[CH](O)[CH](CCCCCCCC)C(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
Name:GLUCOSE MONOMYCOLATE;
6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIENOYL]-ALPHA-D-IDOPYRANOSE
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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