Structure database (LMSD)

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LM IDLMST01160021
Common NameWithaperuvin B
Systematic Name6-(1-hydroxy-1-{6,7,8,11,14-pentahydroxy-2,15-dimethyl-3-
oxotetracyclo[8.7.0.0ω{2,7}.0ω{11,15}]heptadec-4-en-14-yl}ethyl)-3,4-dimethyl-
5,6-dihydro-2H-pyran-2-one
Synonyms-
Exact Mass
520.2672 (neutral)    Calculate m/z:
FormulaC28H40O9
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem Compound ID (CID)3734964
HMDB IDHMDB34191
InChIKeyXLUKITCTLVOOAW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-2
0(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,3
3-36H,8-13H2,1-5H3
SMILESCC(O)(C1CC(C)=C(C)C(=O)O1)C1(O)CCC2(O)C3CC(O)C4(O)C(O)C=CC(=O)C4(C)C3CCC21C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
499.71Topological Polar
Surface Area
166.82Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP2.68Molar
Refractivity
134.37    
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