Structure Database (LMSD)

Common Name
Combretic acid C
Systematic Name
25-hydroperoxy-7β-acetoxy,3β-hydroxy-9β,19-cyclo-lanost-23E-en-28-oic acid
Synonyms
LM ID
LMST01100053
Formula
C32H50O7
Exact Mass
Calculate m/z
546.355655
Sum Composition
ST 32:4;O7
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Combretum (#99434)
Magnoliopsida (#3398)
Cycloartanes from leaves of Combretum quadrangulare growing in Vietnam.,
Nat Prod Res, 2022
Pubmed ID: 35220846

String Representations

InChiKey (Click to copy)
SCYOXHOWKYCPAS-JXAGPYDFSA-N
InChi (Click to copy)
InChI=1S/C32H50O7/c1-19(9-8-12-27(3,4)39-37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h8,12,19,21-25,34,37H,9-11,13-18H2,1-7H3,(H,35,36)/b12-8+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1
SMILES (Click to copy)
[C@@]123CC[C@]4(C)[C@]([H])(CC[C@@]4(C)[C@]1([H])[C@@H](OC(C)=O)C[C@@]1([H])[C@](C)(C(=O)O)[C@H](CC[C@]21C3)O)[C@H](C)C/C=C/C(OO)(C)C

Other Databases

PubChem CID
171119935

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 553.97
Topological Polar Surface Area 113.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 7.27
Molar Refractivity 147.90

Admin

Created at
13th Mar 2022
Updated at
14th Mar 2022