Structure database (LMSD)

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LM IDLMPK13050002
Common NameDaunorubicin (W)
Systematic Name-
Synonyms-
Exact Mass
527.1791 (neutral)    Calculate m/z:
FormulaC27H29NO10
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracyclinones [PK1305]
PubChem CID30323
KEGG IDC01907
HMDB IDHMDB0014832
CHEBI ID41977
InChIKeySTQGQHZAVUOBTE-VGBVRHCVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
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SMILES
C12C[C@@](C[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](N)C3)C)C1=C(O)C1=C(C(=O)C3C(=C(OC)C=CC=3)C1=O)C=2O)(O)C(=O)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings5Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
467.20Topological Polar
Surface Area
187.91Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
10
 logP2.46Molar
Refractivity
132.90