Structure Database (LMSD)

Common Name
Karatavegenin B
Systematic Name
(25R)-2-O-benzoyl-spirostan-2α,3β,5α,6β-tetrol
Synonyms
  • (25R)-2alpha-benzoyloxy-spirostan-3beta,5alpha,6beta-triol
  • Karatavigenin B
LM ID
LMST01080012
Formula
C34H48O7
Exact Mass
Calculate m/z
568.340005
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Allium karataviense (#70761)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

String Representations

InChiKey (Click to copy)
HBGXWELPRPGLBB-AJIQOSEBSA-N
InChi (Click to copy)
InChI=1S/C34H48O7/c1-19-10-13-34(39-18-19)20(2)29-26(41-34)15-24-22-14-28(36)33(38)16-25(35)27(40-30(37)21-8-6-5-7-9-21)17-32(33,4)23(22)11-12-31(24,29)3/h5-9,19-20,22-29,35-36,38H,10-18H2,1-4H3/t19-,20+,22-,23+,24+,25-,26+,27-,28-,29+,31+,32-,33+,34-/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])C[C@@H](O)[C@@]2(O)C[C@@H](O)[C@@H]1OC(C1C=CC=CC=1)=O)CC[C@@H](C)CO6)C

Other Databases

PubChem CID
52931437

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 7
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 550.31
Topological Polar Surface Area 109.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.72
Molar Refractivity 155.16

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Created at
-
Updated at
4th May 2021