Structure Database (LMSD)

Common Name
(-)-Petrosynoic acid B
Systematic Name
31R-hydroxytritriaconta-4Z,29E-dien-2,18,32-triynoic acid
Synonyms
LM ID
LMFA01031256
Formula
C33H50O3
Exact Mass
Calculate m/z
494.375995
Sum Composition
FA 33:8;O
Status
Active
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)
QEYHXRJGVIQFQH-VGLFVHPZSA-N
InChi (Click to copy)
InChI=1S/C33H50O3/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/h1,25,27-28,30,32,34H,3-5,7,9-24,26H2,(H,35,36)/b27-25-,30-28+/t32-/m0/s1
SMILES (Click to copy)
C(C#C/C=C\CCCCCCCCCCCCC#CCCCCCCCCC/C=C/[C@@H](O)C#C)(=O)O

Other Databases

PubChem CID
71658903

Calculated Physicochemical Properties

Heavy Atoms 36
Rings
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 582.07
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.66
Molar Refractivity 153.78

Admin

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