LIPID MAPS

Structure Database (LMSD)

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Common Name

Montalicin E

Systematic Name

Synonyms

LM ID

LMPK03000084

Formula

C₃₇H₆₆O₇

Exact Mass

Calculate m/z

622.480855

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

Annona montana (#49857)

Magnoliopsida (#3398)

Nine new cytotoxic monotetrahydrofuranic Annonaceous acetogenins from Annona montana.,
Planta Med, 2004

Pubmed ID: 15490324

String Representations

InChiKey (Click to copy)

ZXBUVBRADYBBEK-YOTNMGPASA-N

InChi (Click to copy)

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-33(40)35-25-26-36(44-35)34(41)22-19-16-17-20-31(38)23-24-32(39)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14-/t29-,31?,32+,33+,34+,35+,36+/m0/s1

SMILES (Click to copy)

C1=C(C[C@H](O)CCC(O)CCCCC[C@@H](O)[C@@H]2O[C@@H]([C@H](O)CC/C=C\CCCCCCCCCCCC)CC2)C(=O)O[C@H]1C

Other Databases

PubChem CID

171120598

Calculated Physicochemical Properties

Heavy Atoms 44

Rings 2

Aromatic Rings 0

Rotatable Bonds 27

Van der Waals Molecular Volume 677.55

Topological Polar Surface Area 120.59

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 9.62

Molar Refractivity 180.91

Admin

Created at

18th Jun 2020

Updated at