Structure Database (LMSD)

HO H H H H H O
Common Name
7alpha-methoxy-Gorgosterol
Systematic Name
7α-methoxy-gorgost-5-en-3β-ol
Synonyms
LM ID
LMST01060045
Formula
C31H52O2
Exact Mass
Calculate m/z
456.39673
Sum Composition
ST 31:2;O2
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)
GGVNEWNFYQWWAS-JKTVUQFZSA-N
InChi (Click to copy)
InChI=1S/C31H52O2/c1-18(2)20(4)31(7)17-26(31)19(3)23-9-10-24-28-25(12-14-30(23,24)6)29(5)13-11-22(32)15-21(29)16-27(28)33-8/h16,18-20,22-28,32H,9-15,17H2,1-8H3/t19-,20+,22-,23+,24-,25-,26+,27+,28-,29-,30+,31+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)[C@H]5C[C@]5(C)[C@H](C)C(C)C)CC[C@@]4([H])[C@]3([H])[C@H](OC)C=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia conferta (#668401)
Anthozoa (#6101)
Cytotoxic Steroids from the Vietnamese Soft Coral Sinularia conferta.,
Chem Pharm Bull (Tokyo), 2017
Pubmed ID: 28077809

Other Databases

PubChem CID
163108934

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 498.00
Topological Polar Surface Area 29.46
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.08
Molar Refractivity 137.78

Admin

Created at
7th Feb 2022
Updated at
7th Feb 2022