Structure Database (LMSD)

Common Name
Corticatic acid A
Systematic Name
29-hydroxy-hentriaconta-4Z,17Z,27E-triene-2,20,30-triynoic acid
Synonyms
LM ID
LMFA01031231
Formula
C31H44O3
Exact Mass
Calculate m/z
464.329045
Sum Composition
FA 31:9;O
Status
Curated
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Petrosia (#68563)
Demospongiae (#6042)
Corticatic acids A-C, antifungal acetylenic acids from the marine sponge, Petrosia corticata.,
J Nat Prod, 1994
Pubmed ID: 7807132

String Representations

InChiKey (Click to copy)
ACNZSZPAYNDIRJ-SWFYLXDKSA-N
InChi (Click to copy)
InChI=1S/C31H44O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6-,25-23-,28-26+
SMILES (Click to copy)
C(C#C/C=C\CCCCCCCCCCC/C=C\CC#CCCCCC/C=C/C(O)C#C)(=O)O

Other Databases

PubChem CID
6443296

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 544.83
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.66
Molar Refractivity 144.45

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Created at
14th Nov 2020
Updated at
14th Nov 2020