Structure Database (LMSD)

Systematic Name
24-dimethoxy-3β,6β,19α-trihydroxyurs-12-en-28-oic acid
Synonyms
LM ID
LMPR0106180020
Formula
C32H52O7
Exact Mass
Calculate m/z
548.371305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Uncaria sessilifructus (#714514)
Magnoliopsida (#3398)
A novel pentacyclic triterpene from the canes of Uncaria sessilifructus (Rubiaceae).,
Nat Prod Res, 2020
Pubmed ID: 32691629

String Representations

InChiKey (Click to copy)
USJKWZMUWKNOSF-LCKMQYNLSA-N
InChi (Click to copy)
InChI=1S/C32H52O7/c1-18-11-14-32(25(35)36)16-15-28(3)19(23(32)31(18,6)37)9-10-21-27(2)13-12-22(34)30(5,26(38-7)39-8)24(27)20(33)17-29(21,28)4/h9,18,20-24,26,33-34,37H,10-17H2,1-8H3,(H,35,36)/t18-,20-,21-,22+,23-,24-,27-,28-,29-,30-,31-,32+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])([C@H](O)C[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)CC[C@]3(C(=O)O)[C@@]2([H])[C@@](O)(C)[C@H](C)CC3)[C@](C)(C(OC)OC)[C@@H](O)C1

Other Databases

PubChem CID
171118847

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 556.61
Topological Polar Surface Area 116.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 5.92
Molar Refractivity 149.64

Admin

Created at
22nd Jul 2020
Updated at
22nd Jul 2020