Structure Database (LMSD)

Common Name
Anomanolide D
Systematic Name
Synonyms
LM ID
LMST01160095
Formula
C28H39O8Cl
Exact Mass
Calculate m/z
538.233348
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)
SHCLKNUPAXEEPB-XVCVBXNTSA-N
InChi (Click to copy)
InChI=1S/C28H39ClO8/c1-23-11-16(17(12-23)37-22(33)26(23,4)34)27(35)21(32)10-15-13-9-18(29)28(36)20(31)6-5-19(30)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16?,17-,18+,20+,21-,23-,24+,25+,26+,27-,28+/m1/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)[C@H](O)C[C@@]4([H])[C@]3([H])C[C@H](Cl)[C@]2(O)[C@@H](O)C=1

Other Databases

PubChem CID
44423065

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 6
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 496.41
Topological Polar Surface Area 146.59
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.48
Molar Refractivity 135.77

Admin

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