Structure Database (LMSD)

Common Name
(-)-Petrosynoic acid D
Systematic Name
15,31R-dihydroxytritriaconta-4Z,16E,29E-trien-2,32-diynoic acid
Synonyms
LM ID
LMFA01031258
Formula
C33H52O4
Exact Mass
Calculate m/z
512.38656
Sum Composition
FA 33:7;O2
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)
WMKMNGSQNVMJIZ-SSDIRBQOSA-N
InChi (Click to copy)
InChI=1S/C33H52O4/c1-2-31(34)27-23-19-15-11-7-4-3-5-8-12-16-20-24-28-32(35)29-25-21-17-13-9-6-10-14-18-22-26-30-33(36)37/h1,18,22-24,27-28,31-32,34-35H,3-17,19-21,25,29H2,(H,36,37)/b22-18-,27-23+,28-24+/t31-,32?/m0/s1
SMILES (Click to copy)
C(C#C/C=C\CCCCCCCCCC(O)/C=C/CCCCCCCCCCC/C=C/[C@@H](O)C#C)(=O)O

Other Databases

PubChem CID
71659021

Calculated Physicochemical Properties

Heavy Atoms 37
Rings
Aromatic Rings
Rotatable Bonds 24
Van der Waals Molecular Volume 593.50
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 8.47
Molar Refractivity 157.04

Admin

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