Structure database (LMSD)

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LM IDLMPK13050003
Common Name13-Deoxydaunorubicin
Systematic Name-
Synonyms-
Exact Mass
513.1999 (neutral)    Calculate m/z:
FormulaC27H31NO9
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracyclinones [PK1305]
PubChem CID157384
KEGG IDC12429
CHEBI ID31057
InChIKeyXAMIMZAWZUSOPA-JIGXQNLBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1
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SMILES
O([C@H]1C[C@@](CC)(O)CC2C1=C(O)C1=C(C=2O)C(C2=C(C1=O)C(OC)=CC=C2)=O)[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings5Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
461.05Topological Polar
Surface Area
170.84Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP3.28Molar
Refractivity
132.51