Structure database (LMSD)

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LM IDLMPK13040012
Common NamePhyscion 8-gentiobioside
Systematic Name-
Synonyms-
Exact Mass
608.1741 (neutral)    Calculate m/z:
FormulaC28H32O15
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID442762
KEGG IDC10382
CHEBI ID27598
InChIKeyYMXXCMGLMRYEQD-BFTLVBKUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18
)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,1
5-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,2
8-/m1/s1
SMILESC12C(=O)C3=C(C=C(C=C3O)C)C(=O)C=1C=C(C=C2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO[
C@H]2[C@H](O)[C@H]([C@H](O)[C@@H](CO)O2)O)O1)O)OC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms43Rings5Aromatic Rings2Rotatable Bonds7
 van der Waals
Molecular Volume
520.09Topological Polar
Surface Area
246.27Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
15
 logP0.92Molar
Refractivity
145.83