LIPID MAPS

Structure Database (LMSD)

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Common Name

(+/-)monhexocin

Systematic Name

Synonyms

LM ID

LMPK03000093

Formula

C₃₅H₆₆O₈

Exact Mass

Calculate m/z

614.47577

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Annona montana (#49857)

Magnoliopsida (#3398)

Novel cytotoxic monotetrahydrofuranic Annonaceous acetogenins from Annona montana.,
Bioorg Med Chem, 2005

Pubmed ID: 15951184

String Representations

InChiKey (Click to copy)

AFONYQOWZJWHHG-MOZMCZEASA-N

InChi (Click to copy)

InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33(40)23-24-34(41)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29?,30+,31?,32?,33?,34?/m0/s1

SMILES (Click to copy)

C1=C(C[C@H](O)CCCCC(O)CCCCCC(O)C(O)CCC(O)C(O)CCCCCCCCCCCC)C(=O)O[C@H]1C

Other Databases

PubChem CID

171118683

Calculated Physicochemical Properties

Heavy Atoms 43

Rings 1

Aromatic Rings 0

Rotatable Bonds 29

Van der Waals Molecular Volume 666.74

Topological Polar Surface Area 149.75

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 8

logP 8.02

Molar Refractivity 175.13

Admin

Created at

28th Jun 2020

Updated at