Structure database (LMSD)

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LM IDLMPK12130017
Common NameLeptosidin 6-glucosyl-(1->4)-rhamnoside
Systematic Name-
Synonyms-
Exact Mass
608.1741 (neutral)    Calculate m/z:
FormulaC28H32O15
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassAurone flavonoids [PK1213]
PubChem CID42607752
METABOLOMICS IDFL1A3CGS0009
InChIKeyBNZQYHOFJOTXQV-UCSPPZKISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H32O15/c1-10-24(43-28-22(36)20(34)19(33)17(9-29)42-28)21(35)23(37)27
(39-10)41-15-6-4-12-18(32)16(40-25(12)26(15)38-2)8-11-3-5-13(30)14(31)7-11/h3-8,
10,17,19-24,27-31,33-37H,9H2,1-2H3/t10-,17+,19+,20?,21-,22+,23+,24-,27-,28-/m0/s
1
SMILESC(O)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC3C=CC4C(=O)C(=CC5C=C(O)C(O)=
CC=5)OC=4C=3OC)O[C@H]2C)[C@H](O)C(O)[C@@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings5Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
520.09Topological Polar
Surface Area
240.50Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
15
 logP1.90Molar
Refractivity
146.93