LIPID MAPS

Structure Database (LMSD)

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Common Name

Xylopien

Systematic Name

Synonyms

LM ID

LMPK03000065

Formula

C₃₇H₆₈O₇

Exact Mass

Calculate m/z

624.496505

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

Xylopia aromatica (#1005655)

Magnoliopsida (#3398)

Two new bioactive monotetrahydrofuran Annonaceous acetogenins from the bark of Xylopia aromatica.,
J Nat Prod, 1994

Pubmed ID: 7714532

String Representations

InChiKey (Click to copy)

FLGJLHYPJANKIX-ZRIHOTOYSA-N

InChi (Click to copy)

InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-18-15-14-16-20-31(38)21-19-22-32(39)28-30-27-29(2)43-37(30)42/h12-13,29-36,38-41H,3-11,14-28H2,1-2H3/b13-12-/t29-,30?,31?,32+,33+,34+,35+,36+/m0/s1

SMILES (Click to copy)

C1C(C[C@H](O)CCCC(O)CCCCCC[C@@H](O)[C@@H]2O[C@@H]([C@H](O)CC/C=C\CCCCCCCCCC)CC2)C(=O)O[C@H]1C

Other Databases

PubChem CID

171121379

Calculated Physicochemical Properties

Heavy Atoms 44

Rings 2

Aromatic Rings 0

Rotatable Bonds 27

Van der Waals Molecular Volume 680.19

Topological Polar Surface Area 120.59

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 9.70

Molar Refractivity 180.94

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Created at

11th Jun 2020

Updated at