Structure Database (LMSD)

Common Name
Cucurbitacin O
Systematic Name
Synonyms
LM ID
LMST01010113
Formula
C30H46O7
Exact Mass
Calculate m/z
518.324355
Sum Composition
ST 30:4;O7
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)
AOHIGMQGPFTKQX-SSGGGWRTSA-N
InChi (Click to copy)
InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)/C=C/C(O)(C)C)[C@@]1(C)CC([C@@]1(C)[C@]3([H])C[C@H]([C@@H](O)C(C)(C)C3=CC[C@@]21[H])O)=O)O

Other Databases

KEGG ID
C08803
CHEBI ID
3950
PubChem CID
5281322

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 529.09
Topological Polar Surface Area 135.29
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 4.15
Molar Refractivity 141.78

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Created at
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Updated at
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