Structure Database (LMSD)

H HO OH O OH
Common Name
Salvurmin A
Systematic Name
1β-hydroxy-3β-acetoxy-17,22-secours-9,12,17(28)-triene-22-oic acid
Synonyms
LM ID
LMPR0106180032
Formula
C30H46O4
Exact Mass
Calculate m/z
470.33961
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
HWEWOFGCTSDIKF-DHECDJERSA-N
InChi (Click to copy)
InChI=1S/C30H46O4/c1-17-11-13-28(6)20(26(17)19(3)18(2)15-25(33)34)9-10-22-29(28,7)14-12-21-27(4,5)23(31)16-24(32)30(21,22)8/h9-10,18-19,21,23-24,26,31-32H,1,11-16H2,2-8H3,(H,33,34)/t18-,19+,21?,23+,24-,26-,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@@H](O)[C@]2(C)C3=CC=C4[C@@]([H])([C@@H](C)[C@H](C)CC(O)=O)C(=C)CC[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Salvia urmiensis (#2490792)
Magnoliopsida (#3398)
Triterpenoids.,
Nat Prod Rep, 2000
Pubmed ID: 11072894

Other Databases

PubChem CID
171121071

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 502.72
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.72
Molar Refractivity 137.09

Admin

Created at
12th Oct 2021
Updated at
13th Oct 2021