Structure Database (LMSD)

Common Name
Cucurbitacin I
Systematic Name
Synonyms
LM ID
LMST01010110
Formula
C30H42O7
Exact Mass
Calculate m/z
514.293055
Sum Composition
ST 30:6;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)
NISPVUDLMHQFRQ-MKIKIEMVSA-N
InChi (Click to copy)
InChI=1S/C30H42O7/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/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,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)/C=C/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

Other Databases

KEGG ID
C08800
CHEBI ID
3947
PubChem CID
5281321
Cayman ID
14747

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 523.81
Topological Polar Surface Area 132.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.48
Molar Refractivity 139.84

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Updated at
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