LIPID MAPS

Structure Database (LMSD)

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Common Name

Tubocapsanolide D

Systematic Name

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

Synonyms

LM ID

LMST01160087

Formula

C₂₈H₄₀O₇

Exact Mass

Calculate m/z

488.277405

Sum Composition

ST 28:5;O7

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

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)

RGWWJKQOLUSAOK-LZXUJXKGSA-N

InChi (Click to copy)

InChI=1S/C28H40O7/c1-14-12-20(35-24(32)15(14)2)16(3)27(33)11-9-18-17-13-23(31)28(34)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30-31,33-34H,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](O)[C@]2(O)[C@@H](O)C=1

Other Databases

PubChem CID

16680446

Calculated Physicochemical Properties

Heavy Atoms 35

Rings 5

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 482.13

Topological Polar Surface Area 126.36

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 3.88

Molar Refractivity 130.42

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Created at

7th Dec 2023

Updated at