Structure Database (LMSD)

Common Name
Aurantoic acid
Systematic Name
11-chloro-dodeca-2E,4E,6E,8E,10Z-pentaenoic acid
Synonyms
LM ID
LMFA01031240
Formula
C12H13O2Cl
Exact Mass
Calculate m/z
224.060408
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Halogenated fatty acids [FA0109]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Theonella swinhoei (#37505)
Demospongiae (#6042)
Dehydroconicasterol and aurantoic acid, a chlorinated polyene derivative, from the Indonesian sponge Theonella swinhoei.,
J Nat Prod, 2009
Pubmed ID: 19961178

String Representations

InChiKey (Click to copy)
XUUUHVRPNJADCG-HKNGRZMZSA-N
InChi (Click to copy)
InChI=1S/C12H13ClO2/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h2-10H,1H3,(H,14,15)/b3-2+,6-4+,7-5+,10-8+,11-9-
SMILES (Click to copy)
C(/C=C/C=C/C=C/C=C/C=C(\Cl)/C)(=O)O

Other Databases

PubChem CID
44614262

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 233.11
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.44
Molar Refractivity 63.81

Admin

Created at
12th Mar 2021
Updated at
12th Mar 2021