Structure Database (LMSD)

Common Name
Malyngic acid
Systematic Name
9S,12R,13S-trihydroxy-10E,15Z-Octadecadienoic acid
Synonyms
  • 10,15-Octadecadienoic acid, 9,12,13-trihydroxy-, (9S,10E,12R,13S,15Z)-
LM ID
LMFA01050531
Formula
Exact Mass
Calculate m/z
328.224975
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
MKYUCBXUUSZMQB-OADLNGDBSA-N
InChi (Click to copy)
InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3-,14-13+/t15-,16-,17+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](O)C/C=C\CC)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lyngbya majuscula (#158786)
Stereoselective synthesis of malyngic acid and fulgidic acid,
Tetrahedron, 2011

Other Databases

CHEBI ID
PubChem CID
PlantFA ID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 355.99
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.66
Molar Refractivity 92.7

Admin

Created at
-
Updated at
20th Feb 2024