Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01070002
Common NameJurubine
Systematic Name3β-amino-26-O-[β-D-glucopyranosyl]-25R-furostan-22α,26-diol
Synonyms-
Exact Mass
595.4084 (neutral)    Calculate m/z:
FormulaC33H57NO8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassFurostanols and derivatives [ST0107]
PubChem CID52931419
InChIKeyYEWUMIMAJWFDQG-GJCQDAQXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H57NO8/c1-17(16-40-30-29(38)28(37)27(36)25(15-35)41-30)7-12-33(39)18
(2)26-24(42-33)14-23-21-6-5-19-13-20(34)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-3
0,35-39H,5-16,34H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28?,29?,30
-,31+,32+,33-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]6O[C@H]
(CO)[C@@H](O)C(O)C6O)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](N)C1
StatusActive
ReferencesSTEROID SAPONINS
S. B. MAHATO, A. N. GANGULY and N. P. SAHU
Phytochemistry, Vol. 21, No. 5. pp. 959-978, 1982
Calculated physicochemical properties (?):
 Heavy Atoms42Rings6Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
586.62Topological Polar
Surface Area
159.00Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
8
 logP5.40Molar
Refractivity
160.76