Structure Database (LMSD)

Common Name
Ergosta-24(28)-ene-3beta,5alpha,6beta-triol-3-acetate
Systematic Name
3β-acetoxy-ergosta-24(28)-ene-5α,6β-diol
Synonyms
LM ID
LMST01031245
Formula
C30H50O4
Exact Mass
Calculate m/z
474.37091
Sum Composition
ST 30:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

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

String Representations

InChiKey (Click to copy)
RIBIFYWLVGEHBV-XDVQXUJJSA-N
InChi (Click to copy)
InChI=1S/C30H50O4/c1-18(2)19(3)8-9-20(4)24-10-11-25-23-16-27(32)30(33)17-22(34-21(5)31)12-15-29(30,7)26(23)13-14-28(24,25)6/h18,20,22-27,32-33H,3,8-17H2,1-2,4-7H3/t20-,22+,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](OC(=O)C)C1

Other Databases

PubChem CID
132942038

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 508.00
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 7.15
Molar Refractivity 137.53

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