Structure Database (LMSD)

Common Name
(-)-Petrosynoic acid A
Systematic Name
9R-Hydroxyhentriaconta-4Z,16Z,27E-trien-2,30-diynoic acid
Synonyms
LM ID
LMFA01031255
Formula
C31H48O3
Exact Mass
Calculate m/z
468.360345
Sum Composition
FA 31:7;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
Petrosia (#68563)
Demospongiae (#6042)
Structures and cytotoxic evaluation of new and known acyclic Ene-Ynes from an American Samoa Petrosia sp. Sponge.,
J Nat Prod, 2013
Pubmed ID: 23368996

String Representations

InChiKey (Click to copy)
GQTINRSAAWYFKQ-PJJOJYBGSA-N
InChi (Click to copy)
InChI=1S/C31H48O3/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/h1,4,6,23,25-26,28,30,32H,3,5,7-22,24H2,(H,33,34)/b6-4-,25-23-,28-26+/t30-/m0/s1
SMILES (Click to copy)
C(C#C/C=C\CCCCCCCCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C)(=O)O

Other Databases

PubChem CID
71658902

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 550.11
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.44
Molar Refractivity 145.91

Admin

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