Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104480003
Common Name(-)-8,16-Dihydroxy-19-serrulatanoic acid
Systematic Name-
Synonyms-
Exact Mass
334.2144 (neutral)    Calculate m/z:
FormulaC20H30O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Serrulatane and biflorane diterpenoids [PR010448]
PubChem CID42608264
InChIKeyMZFHFVCNGLTFGX-ONGAXQOZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C20H30O4/c1-12(6-5-9-20(3,4)24)18-16-11-14(19(22)23)7-8-15(16)13(2)10-1
7(18)21/h7-8,11-13,17-18,21,24H,5-6,9-10H2,1-4H3,(H,22,23)/t12-,13+,17?,18+/m0/s
1
SMILESC1[C@@H](C)C2C=CC(C(O)=O)=CC=2[C@@]([H])([C@@H](C)CCCC(O)(C)C)C1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings2Aromatic Rings1Rotatable Bonds6
 van der Waals
Molecular Volume
343.54Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.49Molar
Refractivity
95.52