LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG SVG

Common Name

7-oxoGorgosterol

Systematic Name

7-oxo-gorgost-5-en-3β-ol

Synonyms

(22R,23R,24R)-7-oxo-22,23-methylene-23,24-dimethylcholest-5-en-3beta-ol

LM ID

LMST01060044

Formula

C₃₀H₄₈O₂

Exact Mass

Calculate m/z

440.365431

Sum Composition

ST 30:3;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sinularia (#51814)

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)

YOBUUVKKHAMVQE-DBAAXSSLSA-N

InChi (Click to copy)

InChI=1S/C30H48O2/c1-17(2)19(4)30(7)16-25(30)18(3)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(31)14-20(28)15-26(27)32/h15,17-19,21-25,27,31H,8-14,16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,27-,28-,29+,30+/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C[C@@H](O)C1

Other Databases

PubChem CID

163115850

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 5

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 478.06

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 7.35

Molar Refractivity 131.48

Admin

Created at

7th Feb 2022

Updated at