Structure Database (LMSD)

Common Name
Certonardosterol D
Systematic Name
(25S)-24-methylene-5α-cholestan-3β,6α,15β,26-tetrol
Synonyms
LM ID
LMST01031202
Formula
C28H48O4
Exact Mass
Calculate m/z
448.35526
Sum Composition
ST 28:1;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Certonardoa semiregularis (#60563)
Asteroidea (#7588)
Bioactive sterols from the starfish Certonardoa semiregularis.,
J Nat Prod, 2003
Pubmed ID: 12662097

String Representations

InChiKey (Click to copy)
KZKDLDINCJUKQF-XYIXAQQTSA-N
InChi (Click to copy)
InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21+,22-,23-,24+,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)[C@@H](CO)C)C[C@@H](O)[C@@]4([H])[C@]3([H])C[C@H](O)[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
21629547

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 476.04
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.69
Molar Refractivity 129.82

Admin

Created at
15th Jul 2021
Updated at
15th Jul 2021