Structure database (LMSD)

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LM IDLMFA01020444
Common NameMycinonic acid III
Systematic Name9R-hydroxy-2S,8S-dimethyl-3-oxo-2E,4E-undecadienoic acid
Synonyms-
Exact Mass
240.1362 (neutral)    Calculate m/z:
FormulaC13H20O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
AbbrevFA 13:3;O2
PubChem CID-
InChIKeyBMTLPJXRTRRHHH-RRMMGMBQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H20O4/c1-4-11(14)9(2)7-5-6-8-12(15)10(3)13(16)17/h5-11,14H,4H2,1-3H3,(H,16,17)/b7-5+,8-6+/t9-,10-,11+/m0/s1
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SMILES
C(=C/C(=O)[C@@H](C(=O)O)C)\C=C\[C@H](C)[C@H](O)CC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
258.06Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP2.08Molar
Refractivity
66.06