Structure Database (LMSD)

Common Name
2R-methyl-hop-22(29)-ene
Systematic Name
2R-methyl-hop-22(29)-ene
Synonyms
  • 2-methyl-hop-22(29)-ene
LM ID
LMPR04000032
Status
Active
Exact Mass
Calculate m/z
424.4069
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
WRWGAVHZMRVAHC-OUKUEWGWSA-N
InChi (Click to copy)
InChI=1S/C31H52/c1-20(2)22-12-15-28(6)23(22)13-16-30(8)25(28)10-11-26-29(7)19-21(3)18-27(4,5)24(29)14-17-31(26,30)9/h21-26H,1,10-19H2,2-9H3/t21-,22?,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CCC(C(C)=C)[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 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 480.42
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 9.30
Molar Refractivity 133.81

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