Structure Database (LMSD)

Common Name
Rolliniastatin-2
Systematic Name
Synonyms
  • Bullatacin
  • squamocin-G
LM ID
LMPK03000011
Formula
C37H66O7
Exact Mass
Calculate m/z
622.480855
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Annona rensoniana (#1129537)
Magnoliopsida (#3398)
Natural substances (acetogenins) from the family Annonaceae are powerful inhibitors of mitochondrial NADH dehydrogenase (Complex I).,
Biochem J, 1994
Pubmed ID: 8037664
Annona (#13336)
Magnoliopsida (#3398)
Bullatacin and bullatacinone: two highly potent bioactive acetogenins from Annona bullata.,
J Nat Prod, 1989
Pubmed ID: 2778448

String Representations

InChiKey (Click to copy)
MBABCNBNDNGODA-LUVUIASKSA-N
InChi (Click to copy)
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C1[C@H]([C@@H]2O[C@@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3C(=O)O[C@@H](C)C=3)CC2)O[C@@H]([C@@H](O)CCCCCCCCCC)C1

Other Databases

CHEBI ID
68972
PubChem CID
11124994

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 25
Van der Waals Molecular Volume 667.83
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 10.15
Molar Refractivity 179.56

Admin

Created at
-
Updated at
6th Apr 2022