Structure database (LMSD)

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LM IDLMST01160011
Common NameIxocarpalactone A
Systematic Name15-[1-(3,4-dimethyl-5-oxooxolan-2-yl)-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-
2,16-dimethyl-8-oxapentacyclo[9.7.0.0ω{2,7}.0ω{7,9}.0ω{12,16}]octadec-4-en-3-
one
Synonyms-
Exact Mass
504.2723 (neutral)    Calculate m/z:
FormulaC28H40O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassWithanolides and derivatives [ST0116]
PubChem Compound ID (CID)327287
HMDB IDHMDB34393
InChIKeyPHBPDHFIJFLEGD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-2
0-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-3
2,34H,8-11H2,1-5H3
SMILESCC(O)(C1C(O)CC2C3CC4OC54C(O)C=CC(=O)C5(C)C3CCC21C)C(O)C1OC(=O)C(C)C1C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings6Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
481.20Topological Polar
Surface Area
138.89Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.38Molar
Refractivity
130.83    
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