Structure Database (LMSD)

Common Name
Tintinnadiol
Systematic Name
Synonyms
LM ID
LMPR0104270001
Status
Active
Exact Mass
Calculate m/z
332.235145
Formula
C21H32O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
FZENUYZVBHVPLY-JPCXWIOISA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-12-7-8-21(5)16(11-17(22)19(21)20(3,4)23)15-9-13(2)18(24-6)10-14(12)15/h9-10,12,16-17,19,22-23H,7-8,11H2,1-6H3/t12-,16+,17-,19+,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])C3C=C(C)C(OC)=CC=3[C@@H](C)CC[C@]1(C)[C@@H](C(O)(C)C)[C@@H](O)C2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Mycena tintinnabulum (#230813)
Agaricomycetes (#155619)
Diterpenoids.,
Nat Prod Rep, 2000
Pubmed ID: 10821111

Other Databases

PubChem CID
42608239

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 342.33
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.72
Molar Refractivity 97.66

Admin

Created at
-
Updated at
25th May 2021