Structure Database (LMSD)

Systematic Name
3α,24-dihydroxylup-20(29)-en-28-oic acid
Synonyms
LM ID
LMPR0106140009
Status
Active
Exact Mass
Calculate m/z
472.35526
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)
HXWLKAXCQLXHML-JWWFTRONSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3(C(O)=O)CC[C@@]([H])(C(=C)C)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@@H](O)[C@@](CO)(C)[C@]3([H])CC[C@@]21C

References

Reference
Lupane-Type Triterpenes of Phoradendron vernicosum.
J Nat Prod, 2017
DOI: 10.1021/acs.jnatprod.7b00177
PMID: 29120172

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phoradendron vernicosum (#136782)
Magnoliopsida (#3398)
Two new triterpenoid fatty acid esters from Schefflera barteri Harms (Araliaceae),
Nat Prod Res., 2020
Pubmed ID: 33203260

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 495.64
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.63
Molar Refractivity 135.03

Admin

Created at
18th Nov 2020
Updated at
18th Nov 2020