Structure Database (LMSD)

Common Name
Cyrneine A
Systematic Name
Synonyms
LM ID
LMPR0104260001
Formula
C20H28O3
Exact Mass
Calculate m/z
316.203845
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sarcodon (#57135)
Agaricomycetes (#155619)
Diterpenoids.,
Nat Prod Rep, 2007
Pubmed ID: 18033582

String Representations

InChiKey (Click to copy)
IXBCZHOTZLYJDA-CUDHKJQZSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1C[C@@]2(C)[C@@H](O)CC(C=O)=CC=C2C2=C(C(C)C)C[C@@H](O)[C@]12C

Other Databases

CHEBI ID
168122
PubChem CID
12000424

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 333.29
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.90
Molar Refractivity 91.81

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Updated at
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