Structure Database (LMSD)

HO O O O NH 2 O HO O HO OH OH
Common Name
(13S)-13-Dihydrodaunorubicin
Systematic Name
Synonyms
LM ID
LMPK13050005
Formula
C27H31NO10
Exact Mass
Calculate m/z
529.194799
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)
HJEZFVLKJYFNQW-PRFXOSGESA-N
InChi (Click to copy)
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
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@@H](O)C

References

Other Databases

KEGG ID
C12433
CHEBI ID
31031
PubChem CID
443832

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 5
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 469.84
Topological Polar Surface Area 191.07
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 2.54
Molar Refractivity 134.41

Admin

Created at
-
Updated at
-