Structure Database (LMSD)
Common Name
Salvurmin B
Systematic Name
3-oxo-30-hydroxy-urs-1,9,12-triene
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Salvurmin B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Salvia urmiensis
(#2490792)
Magnoliopsida
(#3398)
Triterpenoids.,
Nat Prod Rep, 2000
Nat Prod Rep, 2000
Pubmed ID:
11072894
String Representations
InChiKey (Click to copy)
FVDQDIJTPFIXPB-UYMQOYBOSA-N
InChi (Click to copy)
InChI=1S/C30H44O2/c1-19-20(18-31)10-13-27(4)16-17-29(6)21(25(19)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h8-9,12,14,19-20,22,25,31H,10-11,13,15-18H2,1-7H3/t19-,20-,22?,25+,27+,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1=C[C@]2(C)C3=CC=C4[C@@]5([H])[C@@H](C)[C@H](CO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)C1=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
5
Aromatic Rings
Rotatable Bonds
1
Van der Waals Molecular Volume
472.78
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
7.19
Molar Refractivity
131.43
Admin
Created at
12th Oct 2021
Updated at
12th Oct 2021