Structure Database (LMSD)

Common Name
9,10,13-trihydroxy-Octadecanoic acid
Systematic Name
9,10,13-trihydroxy-Octadecanoic acid
Synonyms
  • Octadecanoic acid, 9,10,13-trihydroxy-
LM ID
LMFA01050537
Formula
Exact Mass
Calculate m/z
332.256275
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
CDWBHGXGXFTKRD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)
SMILES (Click to copy)
C(CCCCCCCC(O)C(O)CCC(O)CCCCC)(=O)O

Other Databases

HMDB ID
CHEBI ID
PubChem CID
PlantFA ID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 361.27
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.1
Molar Refractivity 92.89

Admin

Created at
-
Updated at
-