Structure Database (LMSD)

Common Name
stemar-13-ene
Systematic Name
(4aS,6aS,9R,11aR,11bS)-4,4,8,11b-tetramethyl-1,2,3,4,4a,5,6,6a,9,10,11,11b-dodecahydro-9,11a-methanocyclohepta[a]naphthalene
Synonyms
LM ID
LMPR0104030008
Status
Active
Exact Mass
Calculate m/z
272.2504
Formula
C20H32
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
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Labdane and halimane diterpenoids [PR010403]

String Representations

InChiKey (Click to copy)
MCRAOCBPZAIHJQ-QBYKVAOYSA-N
InChi (Click to copy)
InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1
SMILES (Click to copy)
C1([C@]2([H])CC[C@@]3([H])C=C(C)[C@@H]4CC[C@]3(C4)[C@@]2(C)CCC1)(C)C

References

Other Databases

KEGG ID
C18223
CHEBI ID
50069
PubChem CID
15161496

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 302.48
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 5.98
Molar Refractivity 85.48

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Created at
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Updated at
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