Structure Database (LMSD)

Common Name
Klyflaccisteroid E
Systematic Name
Gorgost-5,9(11)-dien-3β,7β,12α-triol
Synonyms
LM ID
LMST01060037
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360346
Sum Composition
ST 30:3;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)
XKVHBJJMWTXSBC-KFVXQUABSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-16(2)18(4)29(6)15-24(29)17(3)21-8-9-22-27-23(14-26(33)30(21,22)7)28(5)11-10-20(31)12-19(28)13-25(27)32/h13-14,16-18,20-22,24-27,31-33H,8-12,15H2,1-7H3/t17-,18+,20-,21+,22-,24+,25-,26-,27-,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=C[C@H](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)[C@@H](O)C=C3[C@@]12C

Other Databases

PubChem CID
163115341

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.60
Molar Refractivity 134.87

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