Structure Database (LMSD)

Common Name
Neoaureothin
Systematic Name
Synonyms
  • (+)-spectinabilin
LM ID
LMPK09000037
Formula
C28H31NO6
Exact Mass
Calculate m/z
477.215139
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Polyether antibiotics [PK09]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces orinoci (#67339)
Actinomycetes (#1760)
Iteration as programmed event during polyketide assembly; molecular analysis of the aureothin biosynthesis gene cluster.,
Chem Biol, 2003
Pubmed ID: 14700630

String Representations

InChiKey (Click to copy)
IZICQJAGBLBAMJ-QDYRYYKCSA-N
InChi (Click to copy)
InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m1/s1
SMILES (Click to copy)
C(/C(/C)=C/C(/C)=C/C1C=CC([N+](=O)[O-])=CC=1)=C(/C)\C=C1/CO[C@@H](C2OC(OC)=C(C)C(=O)C=2C)C/1

Other Databases

CHEBI ID
142841
PubChem CID
10096575

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 468.78
Topological Polar Surface Area 93.88
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 7.74
Molar Refractivity 137.26

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Created at
1st Apr 2021
Updated at
1st Apr 2021