Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104320002
Common NameNeoglabrescin A
Systematic Name-
Synonyms-
Exact Mass
450.1890 (neutral)    Calculate m/z:
FormulaC23H30O9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Rhamnofolane and daphnane diterpenoids [PR010432]
PubChem Compound ID (CID)42608249
InChIKeyRWOHROIADKDRDD-XESBKENASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H30O9/c1-10-7-17-22(28)11(2)8-15(27)9-16(22)19-21(6,31-14(5)26)20(30
-13(4)25)23(17,32-19)18(10)29-12(3)24/h7,11,16-20,28H,8-9H2,1-6H3/t11-,16-,17?,1
8+,19-,20-,21-,22-,23-/m1/s1
SMILESC[C@@]1(OC(C)=O)[C@H](OC(C)=O)[C@]23O[C@H]1[C@@H]1CC(=O)C[C@H](C)[C@@]1(O)C2C=C(
C)[C@H]3OC(C)=O
StatusActive
ReferencesNat. Prod. Rep., 2004, 21, 785-93.
Calculated physicochemical properties (?):
 Heavy Atoms32Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
422.93Topological Polar
Surface Area
127.50Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
9
 logP2.96Molar
Refractivity
111.05    
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