Structure Database (LMSD)

Common Name
Klyflaccisteroid F
Systematic Name
9-oxo-3β-hydroxy-9,11-secogorgost-5-en-11-oic acid
Synonyms
LM ID
LMST01060040
Formula
C30H48O4
Exact Mass
Calculate m/z
472.355261
Sum Composition
ST 30:3;O4
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)
LTMDGLQKPNSLNH-RUYULUPZSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-17(2)19(4)29(6)15-25(29)18(3)23-10-11-24(30(23,7)16-26(32)33)22-9-8-20-14-21(31)12-13-28(20,5)27(22)34/h8,17-19,21-25,31H,9-16H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23+,24-,25+,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@@]([H])([C@]3([H])CC[C@]([H])([C@H](C)[C@H]4C[C@]4(C)[C@H](C)C(C)C)[C@@]3(C)CC(=O)O)C(=O)[C@@]12C

Other Databases

PubChem CID
163110930

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 505.36
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.80
Molar Refractivity 135.63

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