Structure Database (LMSD)

Common Name
13-Deoxydaunorubicin
Systematic Name
Synonyms
LM ID
LMPK13050003
Status
Active
Exact Mass
Calculate m/z
513.199884
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XAMIMZAWZUSOPA-JIGXQNLBSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 461.05
Topological Polar Surface Area 170.84
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.28
Molar Refractivity 132.51

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Created at
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Updated at
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