Structure Database (LMSD)

O O HO O HO O NH 2 HO O OH HO
Common Name
13-Dihydrodaunorubicin
Systematic Name
Synonyms
LM ID
LMPK13050004
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-FKKRWUELSA-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)
O([C@H]1C[C@@](C(C)O)(O)CC2C1=C(O)C1=C(C(C3=C(C1=O)C(OC)=CC=C3)=O)C=2O)[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](N)C1

References

Other Databases

KEGG ID
C12430
CHEBI ID
31059
PubChem CID
83845

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

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Created at
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Updated at
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