LIPID MAPS

Structure Database (LMSD)

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Common Name

Tubocapsanolide F

Systematic Name

5β,6β-epoxy-4β,17α-dihydroxy-1-oxo-witha-2,24-dienolide

Synonyms

LM ID

LMST01160088

Formula

C₂₈H₃₈O₆

Exact Mass

Calculate m/z

470.26684

Sum Composition

ST 28:6;O6

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

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)

FBVUDUMNPFUQRB-PCLPIYRRSA-N

InChi (Click to copy)

InChI=1S/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1

SMILES (Click to copy)

C1C(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@](O)([C@@H]([C@]5([H])OC(=O)C(C)=C(C)C5)C)CC[C@@]4([H])[C@]3([H])C[C@H]3O[C@@]23[C@@H](O)C=1

Other Databases

CHEBI ID

66328

PubChem CID

16680447

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 6

Aromatic Rings

Rotatable Bonds 2

Van der Waals Molecular Volume 460.98

Topological Polar Surface Area 98.43

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 6

logP 4.93

Molar Refractivity 127.07

Admin

Created at

7th Dec 2023

Updated at