Structure database (LMSD)

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LM IDLMPK13050005
Common Name(13S)-13-Dihydrodaunorubicin
Systematic Name-
Synonyms-
Exact Mass
529.1948 (neutral)    Calculate m/z:
FormulaC27H31NO10
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracyclinones [PK1305]
PubChem CID443832
KEGG IDC12433
InChIKeyHJEZFVLKJYFNQW-PRFXOSGESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(1
6)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17
,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1
SMILESC12C[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(O
C)C=CC=3)C1=O)C=2O)(O)[C@@H](O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings5Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
469.84Topological Polar
Surface Area
191.07Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
10
 logP2.54Molar
Refractivity
134.41