LIPID MAPS

Structure Database (LMSD)

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Common Name

Neoaureothin

Systematic Name

Synonyms

(+)-spectinabilin

LM ID

LMPK09000037

Formula

C₂₈H₃₁NO₆

Exact Mass

Calculate m/z

477.215139

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Streptomyces orinoci (#67339)

Actinomycetia (#1760)

Iteration as programmed event during polyketide assembly; molecular analysis of the aureothin biosynthesis gene cluster.,
Chem Biol, 2003

Pubmed ID: 14700630

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

Admin

Created at

1st Apr 2021

Updated at