Structure Database (LMSD)

Common Name
Punicesterone D
Systematic Name
2β,3β,14α,20R,22R-pentahydroxy-5β-campest-7-en-6-one
Synonyms
LM ID
LMST01031293
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)
KQBCIGPPRFLKLS-GNTNVKQKSA-N
InChi (Click to copy)
InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/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@@](C)(O)[C@H](O)C[C@@H](C)C(C)C)CC[C@@]21O

Other Databases

PubChem CID
15168039

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 490.98
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.42
Molar Refractivity 132.25

Admin

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