Structure database (LMSD)

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LM IDLMPR0104260001
Common NameCyrneine A
Systematic Name-
Synonyms-
Exact Mass
316.2038 (neutral)    Calculate m/z:
FormulaC20H28O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Cyathane diterpenoids [PR010426]
PubChem CID12000424
InChIKeyIXBCZHOTZLYJDA-CUDHKJQZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C20H28O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5-6,11-12,16-17,22-23H,7-10H2,1-4H3/t16-,17+,19+,20-/m0/s1
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SMILES
C1C[C@@]2(C)[C@@H](O)CC(C=O)=CC=C2C2=C(C(C)C)C[C@@H](O)[C@]12C
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StatusActive
ReferencesNat. Prod. Rep., 2007, 24, 1332-1341.
Calculated physicochemical properties (?):
 Heavy Atoms23Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
333.29Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP3.90Molar
Refractivity
91.81