Structure Database (LMSD)

H H H H
Common Name
2R-methyl-hop-21-ene
Systematic Name
2R-methyl-hop-21-ene
Synonyms
  • 2-methyl-hop-21-ene
LM ID
LMPR04000031
Formula
C31H52
Exact Mass
Calculate m/z
424.4069
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
DCWVPPVTQYJCHM-JUXJBJCDSA-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/h21,23-26H,10-19H2,1-9H3/t21-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CC/C(=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

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

Other Databases

CHEBI ID
132465
PubChem CID
122391243

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 480.42
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 9.44
Molar Refractivity 133.88

Admin

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