Structure database (LMSD)

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LM IDLMPK12050044
Common NamePseudobaptigenin 7-O-laminaribioside
Systematic Name-
Synonyms-
Exact Mass
606.1585 (neutral)    Calculate m/z:
FormulaC28H30O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassIsoflavonoids [PK1205]
PubChem CID44257231
METABOLOMICS IDFLIA1CGS0002
InChIKeyMVXVJUZTOCOJJR-GVNZUPFMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H30O15/c29-7-18-21(32)23(34)24(35)27(41-18)43-26-22(33)19(8-30)42-28(25(26)36)40-12-2-3-13-16(6-12)37-9-14(20(13)31)11-1-4-15-17(5-11)39-10-38-15/h1-6,9,18-19,21-30,32-36H,7-8,10H2/t18?,19?,21-,22-,23+,24?,25?,26+,27+,28-/m1/s1
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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=CC4OCOC=4C=3)=COC=2C=1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings6Aromatic Rings3Rotatable Bonds7
 van der Waals
Molecular Volume
496.83Topological Polar
Surface Area
235.48Hydrogen
Bond Donors
7Hydrogen
Bond Acceptors
15
 logP2.52Molar
Refractivity
147.28