LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Menellsteroid G

Systematic Name

24-methylcholest-24(28)-ene-3β,5α,6β,11β-tetraol

Synonyms

LM ID

LMST01031258

Formula

C₂₈H₄₈O₄

Exact Mass

Calculate m/z

448.35526

Sum Composition

ST 27:1;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Menella (#287932)

Anthozoa (#6101)

Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022

Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)

CMFURINKGNDZMC-ONBMDLANSA-N

InChi (Click to copy)

InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)21-9-10-22-20-13-24(31)28(32)14-19(29)11-12-27(28,6)25(20)23(30)15-26(21,22)5/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-,28+/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])[C@@H](O)C[C@]4(C)[C@@]([H])([C@H](C)CCC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Other Databases

PubChem CID

163107912

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 476.04

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 5.84

Molar Refractivity 129.89

Admin

Created at

7th Feb 2022

Updated at