Structure Database (LMSD)

Common Name
Adriamycin
Systematic Name
Synonyms
LM ID
LMPK13050001
Formula
C27H29NO11
Exact Mass
Calculate m/z
543.174064
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
AOJJSUZBOXZQNB-TZSSRYMLSA-N
InChi (Click to copy)
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,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)C3=C(C(OC)=CC=C3)C1=O)C=2O)(O)C(=O)CO

Other Databases

Wikipedia
Adriamycin
KEGG ID
C01661
HMDB ID
HMDB0015132
CHEBI ID
28748
PubChem CID
31703
PDB ID
DM2
GuidePharm ID
7069

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 475.99
Topological Polar Surface Area 208.14
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 1.72
Molar Refractivity 134.80

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Created at
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Updated at
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