Structure Database (LMSD)

H HO H H HO OH
Systematic Name
Gorgosta-5-ene-3β,9α,11α-triol
Synonyms
LM ID
LMST01060038
Formula
C30H50O3
Exact Mass
Calculate m/z
458.375995
Sum Composition
ST 30:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
OTTVISRUYFBLEW-ORQXTBIKSA-N
InChi (Click to copy)
InChI=1S/C30H50O3/c1-17(2)19(4)27(5)15-25(27)18(3)22-10-11-23-24-9-8-20-14-21(31)12-13-29(20,7)30(24,33)26(32)16-28(22,23)6/h8,17-19,21-26,31-33H,9-16H2,1-7H3/t18-,19+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[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[C@@H](O)[C@]3(O)[C@@]12C

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

Other Databases

PubChem CID
101088151

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 489.49
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.83
Molar Refractivity 134.97

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