Structure Database (LMSD)

Common Name
EI-1625-2
Systematic Name
(2E)-N-[(1S,5R,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]-4-methyloct-2-enamide
Synonyms
LM ID
LMFA08020174
Formula
C27H32N2O7
Exact Mass
Calculate m/z
496.220953
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)
LEERCZRUWSNMMK-GIWWSJOHSA-N
InChi (Click to copy)
InChI=1S/C27H32N2O7/c1-3-4-9-17(2)11-14-22(33)28-18-16-27(35,26-25(36-26)24(18)34)15-8-6-5-7-10-21(32)29-23-19(30)12-13-20(23)31/h5-8,10-11,14-17,25-26,30,35H,3-4,9,12-13H2,1-2H3,(H,28,33)(H,29,32)/b6-5+,10-7+,14-11+,15-8+/t17?,25-,26-,27-/m1/s1
SMILES (Click to copy)
[C@@]1(O)(/C=C/C=C/C=C/C(=O)NC2C(=O)CCC=2O)C=C(NC(=O)/C=C/C(C)CCCC)C([C@@]2([H])O[C@@]12[H])=O

Other Databases

CHEBI ID
65824
PubChem CID
10743861

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 495.71
Topological Polar Surface Area 145.33
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.23
Molar Refractivity 133.67

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Created at
-
Updated at
13th Jun 2021