Structure Database (LMSD)

Common Name
TMC-1A
Systematic Name
(2E)-N-[(3S,4R)-3,4-dihydroxy-3-{(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)amino]-7-oxohepta-1,3,5-trien-1-yl}-6-oxocyclohex-1-en-1-yl]-2,4-dimethyloct-2-enamide
Synonyms
LM ID
LMFA08020204
Formula
C28H36N2O7
Exact Mass
Calculate m/z
512.252253
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]
Carbocyclic fatty acids [FA0114]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces sp. A-230 (#2033434)
Actinomycetes (#1760)
TMC-1 A, B, C and D, new antibiotics of the manumycin group produced by Streptomyces sp. Taxonomy, production, isolation, physico-chemical properties, structure elucidation and biological properties.,
J Antibiot (Tokyo), 1996
Pubmed ID: 9031666

String Representations

InChiKey (Click to copy)
CCZRQXWCDVXNHR-GFLRHUPZSA-N
InChi (Click to copy)
InChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1
SMILES (Click to copy)
C(/[C@]1(O)C=C(C(C[C@H]1O)=O)NC(=O)/C(/C)=C/C(CCCC)C)=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O

Other Databases

CHEBI ID
66234
PubChem CID
10391691

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 2
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 525.37
Topological Polar Surface Area 153.03
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.31
Molar Refractivity 139.73

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Created at
-
Updated at
13th Sep 2021