Structure Database (LMSD)

Common Name
Certonardosterol I
Systematic Name
(24S,25R)-23,24-dimethyl-5α-cholest-22E-en-3β,6α,8β,15β,26-pentol
Synonyms
LM ID
LMST01031205
Formula
C29H50O5
Exact Mass
Calculate m/z
478.365826
Sum Composition
ST 29:1;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
KPNZIJDIWSLXBI-ZESZIVLYSA-N
InChi (Click to copy)
InChI=1S/C29H50O5/c1-16(19(4)18(3)15-30)11-17(2)21-13-23(32)26-28(21,6)10-8-25-27(5)9-7-20(31)12-22(27)24(33)14-29(25,26)34/h11,17-26,30-34H,7-10,12-15H2,1-6H3/b16-11+/t17-,18+,19+,20+,21-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C(\C)/[C@H](C)[C@@H](C)CO)C[C@@H](O)[C@@]4([H])[C@]3(O)C[C@H](O)[C@@]2([H])C[C@@H](O)C1

Other Databases

PubChem CID
21629552

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 502.13
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 5.34
Molar Refractivity 136.34

Admin

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