Structure database (LMSD)

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LM IDLMPK03000010
Common NameRolliniastatin-1
Systematic Name-
Synonyms-
Exact Mass
622.4809 (neutral)    Calculate m/z:
FormulaC37H66O7
CategoryPolyketides [PK]
Main ClassAnnonaceae acetogenins [PK03]
Sub Class-
PubChem CID42607501
InChIKeyMBABCNBNDNGODA-CHDRXMHHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(4
4-36)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-
StatusActive
ReferencesBiochem J. 1994 July 1; 301(Pt 1): 161-167.
Calculated physicochemical properties (?):
 Heavy Atoms44Rings3Aromatic Rings0Rotatable Bonds25
 van der Waals
Molecular Volume
667.83Topological Polar
Surface Area
111.66Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP10.15Molar
Refractivity
179.56