Structure Database (LMSD)

Common Name
Ximaosteroid E
Systematic Name
5α-furosta-1,20(22)-dien-3-one
Synonyms
LM ID
LMST01070027
Formula
C27H40O2
Exact Mass
Calculate m/z
396.30283
Sum Composition
ST 27:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Furostanols and derivatives [ST0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Sinularia (#2619369)
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)
OTXVCICHLJESRP-LVXDJYSUSA-N
InChi (Click to copy)
InChI=1S/C27H40O2/c1-16(2)6-9-23-17(3)25-24(29-23)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h10,12,16,18,20-22,24-25H,6-9,11,13-15H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1
SMILES (Click to copy)
C1=CC(=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H]5OC(CCC(C)C)=C(C)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
163112042

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings
Rotatable Bonds 3
Van der Waals Molecular Volume 423.52
Topological Polar Surface Area 28.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 7.00
Molar Refractivity 117.67

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Created at
8th Feb 2022
Updated at
8th Feb 2022