Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104410001
Common NameSinulobatin A
Systematic Name-
Synonyms-
Exact Mass
342.2195 (neutral)    Calculate m/z:
FormulaC22H30O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Amphilectane, cycloamphilectane, adociane and neoamphilectane diterpenoids
[PR010441]
PubChem CID10427503
InChIKeyGPKYQTWWGVHMSD-XYTVEFIISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H30O3/c1-11(2)9-18-20-12(3)7-8-16-13(4)19(25-15(6)23)10-17(21(16)20)
14(5)22(18)24/h9,13-14,17-20H,3,7-8,10H2,1-2,4-6H3/t13-,14-,17-,18+,19+,20+/m0/s
1
SMILES[C@H]1(C)[C@]2([H])C[C@@H](OC(C)=O)[C@@H](C)C3=C2[C@]([H])(C(=C)CC3)[C@@H](/C=C(
\C)/C)C1=O
StatusActive
ReferencesNat. Prod. Rep., 1999, 16, 209-219.
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
365.25Topological Polar
Surface Area
43.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP4.92Molar
Refractivity
99.32