Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104320001
Common Name(-)-20-Acetoy-9-hydroxy-1,6,14-rhamnofolane-triene-3,13-dione
Systematic Name-
Synonyms-
Exact Mass
372.1937 (neutral)    Calculate m/z:
FormulaC22H28O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Rhamnofolane and daphnane diterpenoids [PR010432]
PubChem Compound ID (CID)42608248
InChIKeyQGMWYPVORBWEBD-RJFKWGFDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H28O5/c1-11(2)20-18-9-15(10-27-14(5)23)8-16-17(6-12(3)21(16)25)22(18
,26)13(4)7-19(20)24/h6,9,13,16-18,26H,7-8,10H2,1-5H3/t13-,16-,17-,18+,22+/m1/s1
SMILESCC(C)=C1[C@@H]2C=C(C[C@@H]3[C@@H](C=C(C)C3=O)[C@@]2(O)[C@H](C)CC1=O)COC(C)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
380.19Topological Polar
Surface Area
80.67Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
5
 logP3.50Molar
Refractivity
101.68    
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