Structure Database (LMSD)

OH HO H H O O OH O O HO HO H
Common Name
Ajugacetalsterone B
Systematic Name
Synonyms
LM ID
LMST01160069
Formula
C31H48O9
Exact Mass
Calculate m/z
564.329835
Sum Composition
ST 31:4;O9
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Withanolides and derivatives [ST0116]

String Representations

InChiKey (Click to copy)
CUNHPNIAENBHKW-QHGIWIFCSA-N
InChi (Click to copy)
InChI=1S/C31H48O9/c1-7-17-15(2)27(36)40-25(17)26(39-16(3)32)30(6,37)24-9-11-31(38)19-12-21(33)20-13-22(34)23(35)14-28(20,4)18(19)8-10-29(24,31)5/h12,15,17-18,20,22-27,34-38H,7-11,13-14H2,1-6H3/t15-,17+,18-,20-,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@]4(O)CC[C@]([H])([C@@](C)(O)[C@H](OC(=O)C)[C@H]5O[C@H](O)[C@@H](C)[C@H]5CC)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ajuga nipponensis (#984302)
Magnoliopsida (#3398)
New phytoecdysteroids from cultured plants of Ajuga nipponensis Makino.,
Steroids, 2007
Pubmed ID: 17210166

Other Databases

PubChem CID
171117831

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 554.25
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 4.26
Molar Refractivity 148.03

Admin

Created at
1st Dec 2023
Updated at
1st Dec 2023