Structure database (LMSD)

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LM IDLMPK13050004
Common Name13-Dihydrodaunorubicin
Systematic Name-
Synonyms-
Exact Mass
529.1948 (neutral)    Calculate m/z:
FormulaC27H31NO10
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracyclinones [PK1305]
PubChem CID83845
KEGG IDC12430
InChIKeyHJEZFVLKJYFNQW-FKKRWUELSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H31NO10/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/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11?,14-,16-,17-,22+,27-/m0/s1
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SMILES
O([C@H]1C[C@@](C(C)O)(O)CC2C1=C(O)C1=C(C(C3=C(C1=O)C(OC)=CC=C3)=O)C=2O)[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)C1
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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