Structure Database (LMSD)
Common Name
15,16-dihydrosacrolide A
Systematic Name
12-oxo-9R-hydroxy-10E-octadecen-13R-olide
Synonyms
- (10R,11E,14R)-10-hydroxy-14-pentyl-1-oxacyclotetradec-11-ene-2,13-dione
LM ID
LMFA07040156
Formula
Exact Mass
Calculate m/z
310.21441
Sum Composition
Status
Curated
3D model of 15,16-dihydrosacrolide A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Aphanothece sacrum
(#1122)
Cyanophyceae
(#3028117)
Sacrolide A, a new antimicrobial and cytotoxic oxylipin macrolide from the edible cyanobacterium Aphanothece sacrum.,
Beilstein J Org Chem, 2014
Beilstein J Org Chem, 2014
Pubmed ID:
25161741
DOI:
10.3762/bjoc.10.190
String Representations
InChiKey (Click to copy)
JJQOCZNUTZIGAX-RCKIBTJTSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-7-11-17-16(20)14-13-15(19)10-8-5-4-6-9-12-18(21)22-17/h13-15,17,19H,2-12H2,1H3/b14-13+/t15-,17-/m1/s1
SMILES (Click to copy)
C1CCCCCC(=O)O[C@H](CCCCC)C(=O)C=C[C@H](O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
334.84
Topological Polar Surface Area
65.67
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
4.28
Molar Refractivity
87.52
Admin
Created at
29th Oct 2021
Updated at
29th Oct 2021