Structure Database (LMSD)

Common Name
Triangulynic acid
Systematic Name
31R-hydroxytritriaconta-4Z,15Z,29Z-trien-2,32-diynoic acid
Synonyms
LM ID
LMFA01031254
Formula
C33H52O3
Exact Mass
Calculate m/z
496.391645
Sum Composition
FA 33:7;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]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Oceanapia (#283402)
Demospongiae (#6042)
Triangulynes A-H and trangulynic acid, new cytotxic polyacetylenes from the marine sponge Pellina triangulata.,
J Nat Prod, 1996
Pubmed ID: 8991958

String Representations

InChiKey (Click to copy)
UCUHATMHJUEPHQ-IRHUJQJUSA-N
InChi (Click to copy)
InChI=1S/C33H52O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,3,5,25,27-28,30,32,34H,4,6-24,26H2,(H,35,36)/b5-3-,27-25-,30-28+/t32-/m0/s1
SMILES (Click to copy)
C(C#C/C=C\CCCCCCCCC/C=C\CCCCCCCCCCCC/C=C/[C@@H](O)C#C)(=O)O

Other Databases

PubChem CID
10625098

Calculated Physicochemical Properties

Heavy Atoms 36
Rings
Aromatic Rings
Rotatable Bonds 24
Van der Waals Molecular Volume 584.71
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 9.22
Molar Refractivity 155.14

Admin

Created at
6th Jul 2021
Updated at
6th Jul 2021