Structure Database (LMSD)

Common Name
(-)-Pellynol A
Systematic Name
Tritriaconta-18Z,29E-dien-2,4,32-triyne-1,6,31-triol
Synonyms
LM ID
LMFA05000739
Formula
C33H52O3
Exact Mass
Calculate m/z
496.391645
Sum Composition
FOH 33:8;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

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)
XZPARIIPCPBWHJ-VTHIMXSSSA-N
InChi (Click to copy)
InChI=1S/C33H52O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,5-22,25,29,31H2/b4-3-,28-24+
SMILES (Click to copy)
C(C#CC#CC(O)CCCCCCCCCCC/C=C\CCCCCCCCC/C=C/C(O)C#C)O

Other Databases

PubChem CID
11799453

Calculated Physicochemical Properties

Heavy Atoms 36
Rings
Aromatic Rings
Rotatable Bonds 23
Van der Waals Molecular Volume 584.71
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 8.11
Molar Refractivity 155.62

Admin

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