Structure Database (LMSD)

O O O O NH 2 O HO O HO OH OH
Common Name
Daunorubicin
Systematic Name
Synonyms
LM ID
LMPK13050002
Formula
C27H29NO10
Exact Mass
Calculate m/z
527.179149
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)
STQGQHZAVUOBTE-VGBVRHCVSA-N
InChi (Click to copy)
InChI=1S/C27H29NO10/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/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
SMILES (Click to copy)
C12C[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(OC)C=CC=3)C1=O)C=2O)(O)C(=O)C

References

Other Databases

Wikipedia
Daunorubicin
KEGG ID
C01907
HMDB ID
HMDB0014832
CHEBI ID
41977
PubChem CID
30323
PDB ID
DM1
GuidePharm ID
7063

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 467.20
Topological Polar Surface Area 187.91
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 2.46
Molar Refractivity 132.90

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Updated at
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