Structure Database (LMSD)

HO H O O H H
Common Name
Episceptrumgenin
Systematic Name
Spirosta-5,25(27)-dien-3α-ol
Synonyms
LM ID
LMST01080050
Formula
C27H40O3
Exact Mass
Calculate m/z
412.297745
Sum Composition
ST 27:4;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
IGBSLGDQPHOZBX-OOCAKNLUSA-N
InChi (Click to copy)
InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,17,19-24,28H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@@H](O)CC2[C@@](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=2)CCC(=C)CO6)C)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gynura japonica (#1604314)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

CHEBI ID
185506
PubChem CID
14836014

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 422.59
Topological Polar Surface Area 42.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.78
Molar Refractivity 119.70

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Created at
-
Updated at
7th Apr 2022