Structure Database (LMSD)

HO O O OH O HO H H H OH HO
Common Name
Cucurbitacin J
Systematic Name
Synonyms
LM ID
LMST01010111
Formula
C30H44O8
Exact Mass
Calculate m/z
532.30362
Sum Composition
ST 30:5;O8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
FBGLZDYMEULGSX-IDZQOQCMSA-N
InChi (Click to copy)
InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)CC(O)C(O)(C)C)[C@@]1(C)CC([C@@]1(C)[C@]3([H])C=C(C(=O)C(C)(C)C3=CC[C@@]21[H])O)=O)O

References

Other Databases

KEGG ID
C08801
PubChem CID
441819

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 535.24
Topological Polar Surface Area 152.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.96
Molar Refractivity 141.84

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Created at
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Updated at
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