Structure Database (LMSD)

Common Name
(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside]
Systematic Name
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol
Synonyms
LM ID
LMFA13010056
Formula
C24H42O11
Exact Mass
Calculate m/z
506.272715
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
KXAHRTBPIZOXEC-OXWMROCVSA-N
InChi (Click to copy)
InChI=1S/C24H42O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h13-14,16-22,25-31H,5-11H2,1-4H3/t13?,14?,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(CCC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@](CO)(O)CO3)O2)C)=C(C)CC1O

Other Databases

HMDB ID
HMDB0038327
CHEBI ID
168199
PubChem CID
20979920

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 3
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 480.73
Topological Polar Surface Area 182.67
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 11
logP 2.65
Molar Refractivity 128.51

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Created at
-
Updated at
17th Jun 2024