Structure Database (LMSD)

Common Name
Klyflaccisteroid D
Systematic Name
3β,hydroxy-gorgost-5-en-7,11-dione
Synonyms
LM ID
LMST01060036
Formula
C30H46O3
Exact Mass
Calculate m/z
454.344696
Sum Composition
ST 30:4;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Gorgosterols and derivatives [ST0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Klyxum flaccidum (#1382569)
Anthozoa (#6101)
New bioactive steroids from the soft coral Klyxum flaccidum,
RSC Advances, 2015

String Representations

InChiKey (Click to copy)
CRKKSAQFJQXOIL-FEWQXMAASA-N
InChi (Click to copy)
InChI=1S/C30H46O3/c1-16(2)18(4)29(6)14-23(29)17(3)21-8-9-22-26-24(32)13-19-12-20(31)10-11-28(19,5)27(26)25(33)15-30(21,22)7/h13,16-18,20-23,26-27,31H,8-12,14-15H2,1-7H3/t17-,18+,20-,21+,22-,23+,26+,27-,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC(=O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@]3([H])[C@@]12C

Other Databases

PubChem CID
163107973

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 484.21
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.53
Molar Refractivity 131.87

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Created at
25th Oct 2021
Updated at
25th Oct 2021