Structure database (LMSD)

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LM IDLMST01040152
Common Nameajugalactone
Systematic Name(22R)-2β,3β,14,20-tetrahydroxy-22,26-epoxy-5β-stigmasta-7,24-diene-6,12,26-
trione
SynonymsAjugalactone
Exact Mass
516.2723 (neutral)    Calculate m/z:
FormulaC29H40O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
PubChem CID181744
KEGG IDC08810
CHEBI ID27984
InChIKeyLLPOMLNTBDOEOC-LYUHEGIFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30
)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32
,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1
SMILESC1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC(=O)[C@]1(C)[C@@]([H
])([C@](O)(C)[C@]2([H])OC(=O)C(C)=C(CC)C2)CC[C@]13O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings5Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
505.58Topological Polar
Surface Area
143.43Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP3.59Molar
Refractivity
135.50