Structure database (LMSD)

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LM IDLMPK13040003
Common NameCascaroside A
Systematic Name-
Synonyms-
Exact Mass
580.1792 (neutral)    Calculate m/z:
FormulaC27H32O14
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracenes and phenanthrenes [PK1304]
PubChem CID442727
KEGG IDC10307
InChIKeyMNAYRSRTNMVAPR-ZHVWOXMGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-1
3(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,1
9-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
SMILES[C@@]1([C@@]2([H])[C@H](O)[C@H]([C@H](O)[C@@H](CO)O2)O)([H])C2C=C(C=C(O)C=2C(=O)
C2C(=CC=CC=21)O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)CO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings5Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
496.64Topological Polar
Surface Area
251.20Hydrogen
Bond Donors
10Hydrogen
Bond Acceptors
14
 logP0.02Molar
Refractivity
140.01