Structure Database (LMSD)

Common Name
N-(4-isobutyramidobutyl)-15-methyl-N-(4-pentanamidobutyl)hexadec-6E-enamide
Systematic Name
N-(4-isobutyramidobutyl)-15-methyl-N-(4-pentanamidobutyl)hexadec-6E-enamide
Synonyms
  • Homospermidine lipid
  • (E)-N-(4-isobutyramidobutyl)-15-methyl-N-(4-pentanamidobutyl)hexadec-6-enamide
LM ID
LMFA08020232
Formula
C34H65N3O3
Exact Mass
Calculate m/z
563.502592
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Myxococcus xanthus DK 1622 (#246197)
Myxococcia (#32015)
Homospermidine Lipids: A Compound Class Specifically Formed during Fruiting Body Formation of Myxococcus xanthus DK1622.,
ACS Chem Biol, 2018
Pubmed ID: 29185703

String Representations

InChiKey (Click to copy)
ZMEIKLBAVVAOTG-ZRDIBKRKSA-N
InChi (Click to copy)
InChI=1S/C34H65N3O3/c1-6-7-24-32(38)35-26-19-21-28-37(29-22-20-27-36-34(40)31(4)5)33(39)25-18-16-14-12-10-8-9-11-13-15-17-23-30(2)3/h10,12,30-31H,6-9,11,13-29H2,1-5H3,(H,35,38)(H,36,40)/b12-10+
SMILES (Click to copy)
C(C(N(CCCCNC(=O)C(C)C)CCCCNC(=O)CCCC)=O)CCC/C=C/CCCCCCCC(C)C

Other Databases

CHEBI ID
187464
PubChem CID
139588069

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 27
Van der Waals Molecular Volume 645.57
Topological Polar Surface Area 78.51
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 9.10
Molar Refractivity 172.16

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Updated at
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