Structure Database (LMSD)

Common Name
Cucurbitacin B
Systematic Name
Synonyms
LM ID
LMST01010104
Formula
C32H46O8
Exact Mass
Calculate m/z
558.31927
Sum Composition
ST 32:6;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)
IXQKXEUSCPEQRD-DKRGWESNSA-N
InChi (Click to copy)
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
SMILES (Click to copy)
[C@@]12(C)C[C@H]([C@]([H])([C@](O)(C)C(=O)/C=C/C(C)(C)OC(=O)C)[C@@]1(C)CC([C@@]1(C)[C@]3([H])C[C@@H](C(=O)C(C)(C)C3=CC[C@@]21[H])O)=O)O

Other Databases

KEGG ID
C08794
CHEBI ID
3941
PubChem CID
5281316
Cayman ID
14820
GuidePharm ID
12432

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 567.20
Topological Polar Surface Area 138.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 4.64
Molar Refractivity 149.81

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Created at
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Updated at
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