Structure Database (LMSD)

Common Name
EI-1511-5
Systematic Name
(2E,4E,6E)-N-[(1S,5S,6R)-5-hydroxy-5-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methyldeca-2,4,6-trienamide
Synonyms
LM ID
LMFA08020173
Formula
C29H32N2O7
Exact Mass
Calculate m/z
520.220953
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]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Epoxy fatty acids [FA0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces sp. (#1931)
Actinomycetes (#1760)
EI-1511-3, -5 and EI-1625-2, novel interleukin-1 beta converting enzyme inhibitors produced by Streptomyces sp. E-1511 and E-1625. II. Structure determination.,
J Antibiot (Tokyo), 1996
Pubmed ID: 8982334

String Representations

InChiKey (Click to copy)
OTILGUINRVYYKM-BSZZVILASA-N
InChi (Click to copy)
InChI=1S/C29H32N2O7/c1-3-19(2)12-8-4-5-9-13-23(34)30-20-18-29(37,28-27(38-28)26(20)36)17-11-7-6-10-14-24(35)31-25-21(32)15-16-22(25)33/h4-14,17-19,27-28,32,37H,3,15-16H2,1-2H3,(H,30,34)(H,31,35)/b5-4+,7-6+,12-8+,13-9+,14-10+,17-11+/t19?,27-,28-,29+/m1/s1
SMILES (Click to copy)
[C@]1(O)([C@]2([H])O[C@@]2(C(=O)C(NC(=O)/C=C/C=C/C=C/C(C)CC)=C1)[H])/C=C/C=C/C=C/C(=O)NC1C(=O)CCC=1O

Other Databases

CHEBI ID
65823
PubChem CID
10792075

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 3
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 525.03
Topological Polar Surface Area 145.33
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.56
Molar Refractivity 142.71

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Created at
-
Updated at
13th Jun 2021