Structure Database (LMSD)

Common Name
(25S)-5beta-spirostan-3beta-yl beta-D-glucoside
Systematic Name
(25S)-5β-spirostan-3β-yl β-D-glucopyranoside
Synonyms
  • (25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside
LM ID
LMST01080008
Status
Active
Exact Mass
Calculate m/z
578.38187
Formula
C33H54O8
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

String Representations

InChiKey (Click to copy)
ZNEIIZNXGCIAAL-XLXCCZENSA-N
InChi (Click to copy)
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-/m1/s1
SMILES (Click to copy)
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]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1)CC[C@@H](C)CO6)C

References

Other Databases

KEGG ID
C04716
CHEBI ID
15579
PubChem CID
52931436

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 7
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 563.26
Topological Polar Surface Area 124.05
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 6.48
Molar Refractivity 155.43

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Created at
-
Updated at
31st Aug 2021