Structure database (LMSD)

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LM IDLMPK13050001
Common NameAdriamycin (W)
Systematic Name-
Synonyms-
Exact Mass
543.1741 (neutral)    Calculate m/z:
FormulaC27H29NO11
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassAnthracyclinones [PK1305]
PubChem CID31703
KEGG IDC01661
HMDB IDHMDB0015132
CHEBI ID28748
InChIKeyAOJJSUZBOXZQNB-TZSSRYMLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-1
9(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
SMILESC12C[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(O
C)=CC=C3)C1=O)C=2O)(O)C(=O)CO
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings5Aromatic Rings2Rotatable Bonds5
 van der Waals
Molecular Volume
475.99Topological Polar
Surface Area
208.14Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
11
 logP1.72Molar
Refractivity
134.80