Structure Database (LMSD)

H H H H H HO OH
Common Name
Hopane-6alpha,22-diol
Systematic Name
Hopane-6α,22-diol
Synonyms
LM ID
LMPR04000036
Formula
C30H52O2
Exact Mass
Calculate m/z
444.39673
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)
KYBLAIAGFNCVHL-PMVHANJISA-N
InChi (Click to copy)
InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
SMILES (Click to copy)
[C@]12([H])CC[C@]3([H])[C@@]4(C)CC[C@]([H])(C(O)(C)C)[C@]4([H])CC[C@@]3(C)[C@]1(C)C[C@H](O)[C@@]1([H])C(C)(C)CCC[C@]21C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ageratina (#102749)
Magnoliopsida (#3398)
A new germacranolide from Ageratina vernalis.,
Nat Prod Res, 2020
Pubmed ID: 32998543
Physcia aipolia (#50936)
Lecanoromycetes (#147547)
Triterpenes from the lichen genus Physcia,
Aust J Chem, 1982

Other Databases

CHEBI ID
67966
PubChem CID
159931

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 483.34
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.79
Molar Refractivity 133.16

Admin

Created at
2nd Oct 2020
Updated at
2nd Oct 2020