Structure Database (LMSD)

Common Name
24-hydroxy-kaladasterone
Systematic Name
2β,3β,5β,14α,20R,22R-24-hepta-hydroxy-cholest-7,9(11)-dien-6-one
Synonyms
LM ID
LMST01010622
Formula
C30H48O8
Exact Mass
Calculate m/z
536.33492
Sum Composition
FA 27:6;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
Dioscorea dumetorum (#167584)
Magnoliopsida (#3398)
Phytoecdysteroids from Dioscorea dumetorum (Kunth) Pax. and their antioxidant and antidiabetic activities.,
Fitoterapia, 2024
Pubmed ID: 38945493

String Representations

InChiKey (Click to copy)
ICMMPXXXHSJWJR-UXVGHBKVSA-N
InChi (Click to copy)
InChI=1S/C30H48O8/c1-7-8-17-24-18(27(5)14-20(32)21(33)15-30(27,38)25(17)35)9-11-26(4)22(10-12-29(24,26)37)28(6,36)23(34)13-19(31)16(2)3/h9,16,19-23,31-34,36-38H,7-8,10-15H2,1-6H3/t19?,20-,21+,22-,23+,26+,27+,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2(O)C(=O)C(CCC)=C3C(=CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CC(O)C(C)C)C)[C@]21C

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 540.52
Topological Polar Surface Area 158.68
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 8
logP 3.92
Molar Refractivity 145.40

Admin

Created at
15th Jul 2024
Updated at
15th Jul 2024