LIPID MAPS

Structure Database (LMSD)

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Common Name

Anomanolide B

Systematic Name

Synonyms

LM ID

LMST01160092

Formula

C₂₈H₄₀O₈

Exact Mass

Calculate m/z

504.27232

Sum Composition

ST 28:5;O8

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YIUICDUSPHFGCI-BXVBWOAGSA-N

InChi (Click to copy)

InChI=1S/C28H40O8/c1-23-12-17(18(13-23)36-22(32)26(23,4)33)27(34)10-8-15-14-11-21(31)28(35)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30-31,33-35H,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](O)[C@]2(O)[C@@H](O)C=1

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

Other Databases

PubChem CID

44423054

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 6

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 481.20

Topological Polar Surface Area 146.59

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 8

logP 2.97

Molar Refractivity 130.24

Admin

Created at

7th Dec 2023

Updated at