Structure Database (LMSD)

Common Name
2R-methyl-diplopterol
Systematic Name
2R-methyl-hop-22-ol
Synonyms
  • 2-methyl-diplopterol
LM ID
LMPR04000033
Formula
C31H54O
Exact Mass
Calculate m/z
442.417465
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Hopanoids [PR04]

References

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

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

Other Databases

PubChem CID
171118935

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