Structure database (LMSD)

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LM IDLMST01080008
Common Name(25S)-5β-spirostan-3β-yl β-D-glucoside
Systematic Name(25S)-5β-spirostan-3β-yl β-D-glucopyranoside
Synonyms(25S)-5β-Spirostan-3β-ol 3-O-β-D-glucoside
Exact Mass
578.3819 (neutral)    Calculate m/z:
FormulaC33H54O8
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID52931436
KEGG IDC04716
CHEBI ID15579
InChIKeyZNEIIZNXGCIAAL-TWAQATDQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25?,26-,27+,28?,29?,30+,31-,32-,33+/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H](O[C@H]2C(O)C(O)[C@H](O)C(CO)O2)C1)CC[C@H](C)CO6)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms41Rings7Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
563.26Topological Polar
Surface Area
124.05Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
8
 logP6.48Molar
Refractivity
155.43