Structure Database (LMSD)

Common Name
Punicesterone G
Systematic Name
2β,3β,14α,22R,28-pentahydroxy-5β-ergost-7-en-6-one
Synonyms
LM ID
LMST01031295
Formula
C28H46O6
Exact Mass
Calculate m/z
478.32944
Sum Composition
ST 28:2;O6
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
Aspergillus puniceus (#41744)
Eurotiomycetes (#147545)
Punicesterones A-G, polyhydroxylated mycoecdysteroids from the deep-sea-derived fungus Aspergillus puniceus SCSIO z021.,
Phytochemistry, 2022
Pubmed ID: 36372238

String Representations

InChiKey (Click to copy)
ZYMJGGGMFRKAAF-WERUMUNESA-N
InChi (Click to copy)
InChI=1S/C28H46O6/c1-15(2)17(14-29)10-22(30)16(3)18-7-9-28(34)20-11-23(31)21-12-24(32)25(33)13-26(21,4)19(20)6-8-27(18,28)5/h11,15-19,21-22,24-25,29-30,32-34H,6-10,12-14H2,1-5H3/t16-,17+,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1
SMILES (Click to copy)
C12=CC(=O)[C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)[C@H](O)C[C@H](CO)C(C)C)CC[C@@]21O

Other Databases

PubChem CID
171116449

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 490.98
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.27
Molar Refractivity 132.18

Admin

Created at
21st Nov 2022
Updated at
21st Nov 2022