Structure Database (LMSD)

Common Name
Cucurbitacin A
Systematic Name
Synonyms
LM ID
LMST01010103
Formula
C32H46O9
Exact Mass
Calculate m/z
574.314185
Sum Composition
ST 32:6;O9
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)
IHTCCHVMPGDDSL-IVNGUWCNSA-N
InChi (Click to copy)
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,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([C@@H](O)C[C@@]21[H])=O)[C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C

Other Databases

Wikipedia
Cucurbitacin
KEGG ID
C08793
CHEBI ID
3940
PubChem CID
5281315

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 575.99
Topological Polar Surface Area 158.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.90
Molar Refractivity 151.72

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Created at
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Updated at
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