Structure Database (LMSD)

Common Name
Cucurbitacin C
Systematic Name
Synonyms
LM ID
LMST01010105
Formula
C32H48O8
Exact Mass
Calculate m/z
560.33492
Sum Composition
ST 32:5;O8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
DGIGXLXLGBAJJN-TUOUHCSQSA-N
InChi (Click to copy)
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1
SMILES (Click to copy)
[C@@]12(CO)C(=O)C[C@]3(C)[C@]([H])([C@H](O)C[C@@]3(C)[C@]1([H])CC=C1C(C)(C)[C@H](CC[C@@]21[H])O)[C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C

Other Databases

KEGG ID
C08795
CHEBI ID
3942
PubChem CID
5281317

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 569.84
Topological Polar Surface Area 141.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.72
Molar Refractivity 151.33

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Created at
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Updated at
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