Structure Database (LMSD)

Systematic Name
lup-20(29)-ene-3α-27-diol
Synonyms
LM ID
LMPR0106140012
Status
Active
Exact Mass
Calculate m/z
442.38108
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

String Representations

InChiKey (Click to copy)
XHOGEOQSRLNKKB-MUDSBDPBSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-30(18-31)21(25(20)27)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25+,27+,28-,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([C@@]4([C@](CC[C@@]32CO)(C)CC[C@H]4C(C)=C)[H])[H])C(C)(C)[C@H](O)C1

References

Reference
Triterpenoids from the stembark of Pyrus communis.
Nat Prod Res, 2003
DOI: 10.1080/1478641031000149821
PMID: 14577699

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pyrus communis (#23211)
Magnoliopsida (#3398)
Triterpenoids from the stembark of Pyrus communis.,
Nat Prod Res, 2003
Pubmed ID: 14577699

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 480.70
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.57
Molar Refractivity 133.06

Admin

Created at
18th Dec 2020
Updated at
18th Dec 2020