Structure Database (LMSD)

Common Name
Anomanolide A
Systematic Name
Synonyms
LM ID
LMST01160090
Formula
C28H38O7
Exact Mass
Calculate m/z
486.261755
Sum Composition
ST 28:6;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Withanolides and derivatives [ST0116]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tubocapsicum anomalum (#180580)
Magnoliopsida (#3398)
Cytotoxic withanolides from Tubocapsicum anomalum.,
J Nat Prod, 2007
Pubmed ID: 17417907

String Representations

InChiKey (Click to copy)
FKQUQCYOBZEPTK-RPRGQBGFSA-N
InChi (Click to copy)
InChI=1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17?,18+,20-,21+,23+,24-,25-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C1C(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](O)(C5C[C@@]6(C)[C@](O)(C)C(=O)O[C@]5([H])C6)CC[C@@]4([H])[C@]3([H])C[C@H]3O[C@@]23[C@@H](O)C=1

Other Databases

PubChem CID
44423099

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 7
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 460.05
Topological Polar Surface Area 118.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.02
Molar Refractivity 126.88

Admin

Created at
7th Dec 2023
Updated at
7th Dec 2023