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Structure Database (LMSD)

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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

Main

Classification

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

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

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

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Created at

12th Mar 2021

Updated at