Structure database (LMSD)

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LM IDLMPK04000002
Common Name6-deoxyerythronolide B
Systematic Name-
Synonyms-
Exact Mass
386.2668 (neutral)    Calculate m/z:
FormulaC21H38O6
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID121904
CHEBI ID16089
InChIKeyHQZOLNNEQAKEHT-IBBGRPSASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(
7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,1
9+,20+/m1/s1
SMILES[C@@H]1(C)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]
(C)C(=O)O[C@@H]1CC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings1Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
406.96Topological Polar
Surface Area
106.13Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP3.33Molar
Refractivity
104.85