Structure Database (LMSD)

Common Name
Aervecdysteroid B
Systematic Name
2β,3β,14α,22S-tetrahydroxy-24-methylene-20,25-epoxy-5β-cholesta-7-en-6-one
Synonyms
LM ID
LMST01010544
Formula
C28H42O6
Exact Mass
Calculate m/z
474.29814
Sum Composition
ST 28:4;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aerva javanica (#240009)
Magnoliopsida (#3398)
Ecdysteroids from the flowers of Aerva javanica.,
Steroids, 2013
Pubmed ID: 23933119

String Representations

InChiKey (Click to copy)
KWUSGWHZHASJEA-DJLZTQTLSA-N
InChi (Click to copy)
InChI=1S/C28H42O6/c1-15-11-23(32)27(6,34-24(15,2)3)22-8-10-28(33)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,16,18,20-23,30-33H,1,7-11,13-14H2,2-6H3/t16-,18-,20+,21-,22-,23-,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@]3(OC(C)(C)C(=C)C[C@@H]3O)C)C)([H])[C@]21C

Other Databases

PubChem CID
72696363

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 475.98
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.78
Molar Refractivity 130.84

Admin

Created at
11th May 2023
Updated at
11th May 2023