Structure Database (LMSD)

Common Name
Cucurbitacin S
Systematic Name
Synonyms
LM ID
LMST01010116
Formula
C30H42O6
Exact Mass
Calculate m/z
498.29814
Sum Composition
ST 30:6;O6
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)
MBYLRWSUZLFUTO-PQNVQGKDSA-N
InChi (Click to copy)
InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@@H]3[C@]([H])([C@H](C)C(=O)C[C@@H](C(O)(C)C)O3)[C@@]1(C)CC(=O)[C@@]1(C)[C@]3([H])C=C(C(=O)C(C)(C)C3=CC[C@@]21[H])O

References

Other Databases

KEGG ID
C08806
CHEBI ID
3953
PubChem CID
119287

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 505.30
Topological Polar Surface Area 102.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.60
Molar Refractivity 136.51

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Created at
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Updated at
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