Structure Database (LMSD)

O O HO O HO HO O NH 2 O OH
Common Name
13-Deoxydaunorubicin
Systematic Name
Synonyms
LM ID
LMPK13050003
Formula
C27H31NO9
Exact Mass
Calculate m/z
513.199884
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracyclinones [PK1305]

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
C12429
CHEBI ID
31057
PubChem CID
157384

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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