Structure Database (LMSD)

Common Name
TMC-1D
Systematic Name
(2E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldec-2-enamide
Synonyms
LM ID
LMFA08020206
Formula
C30H40N2O7
Exact Mass
Calculate m/z
540.283553
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)
VAHXVYDDBKCOFD-NGQXCVFISA-N
InChi (Click to copy)
InChI=1S/C30H40N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-16,19-21,26,33,36,39H,4-5,10,13-14,17-18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+/t20?,21?,26-,30+/m1/s1
SMILES (Click to copy)
C(=C/C=C/C=C/C(=O)NC1=C(O)CCC1=O)\[C@@]1(C=C(C(=O)C[C@H]1O)NC(=O)/C=C/C(C)CC(C)CCCC)O

Other Databases

CHEBI ID
66237
PubChem CID
10098804

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 2
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 559.97
Topological Polar Surface Area 153.03
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.95
Molar Refractivity 148.90

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Created at
-
Updated at
13th Sep 2021