Structure Database (LMSD)

OH OH O
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
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

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

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

Other Databases

PubChem CID
71658902

Calculated Physicochemical Properties

Heavy Atoms 34
Rings
Aromatic Rings
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