Structure Database (LMSD)

Common Name
Benastatin B
Systematic Name
Synonyms
LM ID
LMPK13050006
Formula
C30H30O7
Exact Mass
Calculate m/z
502.199155
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracyclinones [PK1305]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Streptomyces sp. (#1931)
Actinomycetes (#1760)
Benastatins A and B, new inhibitors of glutathione S-transferase, produced by Streptomyces sp. MI384-DF12. I. Taxonomy, production, isolation, physico-chemical properties and biological activities.,
J Antibiot (Tokyo), 1992
Pubmed ID: 1429222

String Representations

InChiKey (Click to copy)
FUKMCLKFEWEFSC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H30O7/c1-4-5-6-7-14-10-15-8-9-17-18(22(15)27(34)23(14)29(36)37)13-20-25(26(17)33)28(35)24-19(30(20,2)3)11-16(31)12-21(24)32/h10-13,31-34H,4-9H2,1-3H3,(H,36,37)
SMILES (Click to copy)
C12C3=C(O)C(C(O)=O)=C(CCCCC)C=C3CCC1=C(O)C1=C(C(C)(C)C3=C(C(O)=CC(O)=C3)C1=O)C=2

Other Databases

PubChem CID
126409

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 465.55
Topological Polar Surface Area 135.29
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 5.58
Molar Refractivity 138.14

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Created at
23rd Jun 2022
Updated at
23rd Jun 2022