Structure database (LMSD)

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LM IDLMPK12140009
Common Name(+)-Tephrorin B
Systematic Name-
Synonyms-
Exact Mass
484.1886 (neutral)    Calculate m/z:
FormulaC30H28O6
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID10624721
METABOLOMICS IDFL2F19NC0003
InChIKeyQBEVDWJGVNNOGT-NTWNTOQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H28O6/c1-30(2)29(36-26(33)16-13-19-9-5-3-6-10-19)22(18-34-30)27-23(3
1)15-14-21-24(32)17-25(35-28(21)27)20-11-7-4-8-12-20/h3-16,22,25,29,31H,17-18H2,
1-2H3/b16-13+/t22-,25+,29+/m1/s1
SMILESC1(O)C=CC2C(=O)C[C@@H](C3C=CC=CC=3)OC=2C=1[C@@H]1[C@H](OC(/C=C/C2C=CC=CC=2)=O)C(
C)(C)OC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings3Rotatable Bonds6
 van der Waals
Molecular Volume
454.12Topological Polar
Surface Area
86.20Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
6
 logP6.47Molar
Refractivity
136.51