Structure Database (LMSD)

Common Name
Montalicin I
Systematic Name
Synonyms
LM ID
LMPK03000087
Formula
C37H68O7
Exact Mass
Calculate m/z
624.496505
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Annonaceae acetogenins [PK03]

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)
JDPIBAFEJIGDFP-HJMUGZSYSA-N
InChi (Click to copy)
InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-12-13-16-23-33(40)35-25-26-36(44-35)34(41)24-17-14-15-20-31(38)21-18-19-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33+,34+,35+,36+/m0/s1
SMILES (Click to copy)
C1=C(C[C@H](O)CCCCC(O)CCCCC[C@H]([C@@H]2O[C@@H]([C@H](O)CCCCCCCCCCCCCC)CC2)O)C(=O)O[C@H]1C

Other Databases

PubChem CID
171120602

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 680.19
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 9.85
Molar Refractivity 181.01

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Created at
18th Jun 2020
Updated at
18th Jun 2020