Structure Database (LMSD)

Common Name
2R-methyl-diplopterol
Systematic Name
2R-methyl-hop-22-ol
Synonyms
  • 2-methyl-diplopterol
LM ID
LMPR04000033
Status
Active
Exact Mass
Calculate m/z
442.417465
Formula


Download as...
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

String Representations

InChiKey (Click to copy)
LVYYDGVGABMKTF-DAVSZWEWSA-N
InChi (Click to copy)
InChI=1S/C31H54O/c1-20-18-26(2,3)23-14-17-31(9)25(29(23,7)19-20)11-10-24-28(6)15-12-21(27(4,5)32)22(28)13-16-30(24,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21?,22+,23+,24-,25-,28+,29+,30-,31-/m1/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CCC(C(C)(C)O)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)C[C@@H](C)C[C@]21C

References

Reference
Identification of a methylase required for 2-methylhopanoid production and implications for the interpretation of sedimentary hopanes, Welander, P. V. et al. PNAS, (2010) 7(19), 8537-8542
http://www.pnas.org/content/107/19/8537.abstract

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhodopseudomonas palustris (#1076)
Alphaproteobacteria (#28211)
Identification of a methylase required for 2-methylhopanoid production and implications for the interpretation of sedimentary hopanes.,
Proc Natl Acad Sci U S A, 2010
Pubmed ID: 20421508

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 491.85
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.78
Molar Refractivity 135.80

Admin

Created at
22nd Oct 2019
Updated at
22nd Oct 2019