Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12050047
Common NameCladrin 7-O-laminaribioside
Systematic Name-
Synonyms-
Exact Mass
622.1898 (neutral)    Calculate m/z:
FormulaC29H34O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257234
METABOLOMICS IDFLIA1CGS0005
InChIKeyQNYSUNAGSZLWQE-GOUTWFIOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H34O15/c1-38-16-6-3-12(7-18(16)39-2)15-11-40-17-8-13(4-5-14(17)21(15)32)41-29-26(37)27(23(34)20(10-31)43-29)44-28-25(36)24(35)22(33)19(9-30)42-28/h3-8,11,19-20,22-31,33-37H,9-10H2,1-2H3/t19?,20?,22-,23-,24+,25?,26?,27+,28+,29-/m1/s1
Click to highlight InChI
SMILES
O([C@@H]1OC(CO)[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C1O)C1C=CC2C(=O)C(C3C=C(OC)C(OC)=CC=3)=COC=2C=1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms44Rings5Aromatic Rings3Rotatable Bonds9
 van der Waals
Molecular Volume
526.49Topological Polar
Surface Area
231.34Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
15
 logP2.81Molar
Refractivity
154.26