LIPID MAPS

Structure Database (LMSD)

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Common Name

Sinulasterol G

Systematic Name

Cholest-5,22E-dien-3β,11α-diol

Synonyms

LM ID

LMST01010524

Formula

C₂₇H₄₄O₂

Exact Mass

Calculate m/z

400.33413

Sum Composition

ST 27:2;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sinularia depressa (#668409)

Anthozoa (#6101)

Sinulasterols D-G, four new antibacterial steroids from the South China sea soft coral Sinularia depressa,
Steroids, 2023

Pubmed ID: 36642107

String Representations

InChiKey (Click to copy)

BWCNPOZAFUYXOD-HNXSGNBXSA-N

InChi (Click to copy)

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)25(21)24(29)16-27(22,23)5/h6,8-9,17-18,20-25,28-29H,7,10-16H2,1-5H3/b8-6+/t18-,20+,21+,22-,23+,24-,25-,26+,27-/m1/s1

SMILES (Click to copy)

[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@]([H])([C@@](C)([H])/C=C/CC(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID

171116428

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 438.52

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 6.71

Molar Refractivity 121.37

Admin

Created at

20th Jan 2023

Updated at