Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104010014
Common NamePhytophthora mating hormone α1
Systematic Name(3R,7R,11R,15R)-1,11,16-trihydroxy-3,7,11,15-tetramethylhexadecan-4-one
Synonyms-
Exact Mass
344.2927 (neutral)    Calculate m/z:
FormulaC20H40O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Acyclic diterpenoids [PR010401]
PubChem Compound ID (CID)23727909
CHEBI ID48925
InChIKeyKVWYIWRSDKQRFM-SOAMZJECSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H40O4/c1-16(9-10-19(23)18(3)11-14-21)7-5-12-20(4,24)13-6-8-17(2)15-2
2/h16-18,21-22,24H,5-15H2,1-4H3/t16-,17-,18-,20-/m1/s1
SMILESC[C@@H](CCC[C@](C)(O)CCC[C@H](C)CO)CCC(=O)[C@@H](C)CCO
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings0Aromatic Rings0Rotatable Bonds15
 van der Waals
Molecular Volume
387.08Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.57Molar
Refractivity
100.34    
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