SCS-C006217
2-(4-hydroxyhexyl)-3-methylmaleic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Branched fatty acids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Penicillium ludwigii
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium ludwigii
South China Sea
DOI:
10.3389/fmicb.2022.857041
· Frontiers in Microbiology
Drug-likeness (Lipinski Ro5)
Molecular Weight
230.3 Da
Threshold ≤ 500
ALogP
1.41
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H18O5
Molecular Weight:
230.2600 Da
SMILES:
CCC(O)CCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey:
KEIMCCPSPUZDGU-CLFYSBASSA-N
InChI:
InChI=1S/C11H18O5/c1-3-8(12)5-4-6-9(11(15)16)7(2)10(13)14/h8,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/b9-7-
Calculated Properties
ALogP:
1.413 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006217
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Branched fatty acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.