Structure Database (LMSD)

Common Name
3-O-alpha-L-rhamnopyranosyl-3-hydroxynonanoyl-3-hydroxydecanoic acid
Systematic Name
3-O-α-L-rhamnopyranosyl-3-hydroxynonanoyl-3-hydroxydecanoic acid
Synonyms
LM ID
LMFA13030011
Formula
C25H46O9
Exact Mass
Calculate m/z
490.314185
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Rhamnolipids [FA1303]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Pseudomonas gessardii (#78544)
Gammaproteobacteria (#1236)
Characterization of a New Mixture of Mono-Rhamnolipids Produced by Pseudomonas gessardii Isolated from Edmonson Point (Antarctica).,
Mar Drugs, 2020
Pubmed ID: 32443698

String Representations

InChiKey (Click to copy)
XHNBTUJCLWCVLZ-WAJLVERESA-N
InChi (Click to copy)
InChI=1S/C25H46O9/c1-4-6-8-10-12-13-18(15-20(26)27)33-21(28)16-19(14-11-9-7-5-2)34-25-24(31)23(30)22(29)17(3)32-25/h17-19,22-25,29-31H,4-16H2,1-3H3,(H,26,27)/t17-,18?,19?,22-,23+,24+,25-/m0/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O1)C(CCCCCC)CC(=O)OC(CCCCCCC)CC(=O)O

Other Databases

PubChem CID
171119035

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 1
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 502.53
Topological Polar Surface Area 144.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 5.31
Molar Refractivity 129.70

Admin

Created at
29th May 2020
Updated at
29th May 2020