LIPID MAPS

Structure Database (LMSD)

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Common Name

Sinubrassione

Systematic Name

3β,5α,6β,11α-tetrahydroxyergost-1-one

Synonyms

LM ID

LMST01031263

Formula

C₂₈H₄₈O₅

Exact Mass

Calculate m/z

464.350175

Sum Composition

ST 28:1;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sinularia brassica (#668394)

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)

OXDYHFKBTRRMEG-MKAFRXINSA-N

InChi (Click to copy)

InChI=1S/C28H48O5/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24(32)28(33)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h15-22,24-25,29-30,32-33H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28-/m0/s1

SMILES (Click to copy)

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

163112091

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 484.83

Topological Polar Surface Area 97.99

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 5.10

Molar Refractivity 130.30

Admin

Created at

7th Feb 2022

Updated at