Structure Database (LMSD)

Common Name
Sinubrasone B
Systematic Name
Synonyms
LM ID
LMST04040011
Formula
C30H44O5
Exact Mass
Calculate m/z
484.318875
Sum Composition
ST 30:5;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C28 bile acids, alcohols, and derivatives [ST0404]

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)
STVGBEWVMONSSB-YBTIPCAHSA-N
InChi (Click to copy)
InChI=1S/C30H44O5/c1-17(18(2)27(32)33-6)14-25-19(3)26-29(5)13-11-23-22(24(29)16-30(26,34-7)35-25)9-8-20-15-21(31)10-12-28(20,23)4/h10,12,15,17-19,22-26H,8-9,11,13-14,16H2,1-7H3/t17-,18+,19+,22+,23-,24-,25-,26+,28-,29-,30-/m0/s1
SMILES (Click to copy)
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])C[C@]5(OC)O[C@@H](C[C@H](C)[C@@H](C)C(=O)OC)[C@@H](C)[C@]5([H])[C@@]4(C)CC[C@]3([H])[C@@]12C

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 499.15
Topological Polar Surface Area 63.90
Hydrogen Bond Donors
Hydrogen Bond Acceptors 5
logP 6.31
Molar Refractivity 135.25

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Created at
9th Feb 2022
Updated at
9th Feb 2022