Structure Database (LMSD)

O O OH N H O O
Systematic Name
N-(14-methyl-3S-(13-methyl-4Z-tetradecenoyloxy)-pentadecanoyl)-glycine
Synonyms
LM ID
LMFA08020287
Formula
C33H61NO5
Exact Mass
Calculate m/z
551.454974
Sum Composition
NA 33:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]

String Representations

InChiKey (Click to copy)
HFBDKDXMZGXWHQ-RLKQKTHKSA-N
InChi (Click to copy)
InChI=1S/C33H61NO5/c1-28(2)22-18-14-10-6-5-7-13-17-21-25-33(38)39-30(26-31(35)34-27-32(36)37)24-20-16-12-9-8-11-15-19-23-29(3)4/h13,17,28-30H,5-12,14-16,18-27H2,1-4H3,(H,34,35)(H,36,37)/b17-13-/t30-/m0/s1
SMILES (Click to copy)
C(CCC(C)C)CCCCCCC[C@H](OC(CC/C=C\CCCCCCCC(C)C)=O)CC(=O)NCC(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Cytophaga (#2633481)
Cytophagia (#768503)
N-type calcium channel blockers from a marine bacterium, Cytophaga sp. SANK 71996.,
J Antibiot (Tokyo), 1997
Pubmed ID: 9268000

Other Databases

PubChem CID
139586471

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 623.85
Topological Polar Surface Area 92.70
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 9.34
Molar Refractivity 162.68

Admin

Created at
11th Oct 2020
Updated at
11th May 2021