Structure Database (LMSD)

Common Name
cimigenol
Systematic Name
16β,23R:16α,24S-diepoxy-9β,19-cyclolanostane-3β,15α,25-triol
Synonyms
LM ID
LMST01100005
Formula
C30H48O5
Exact Mass
Calculate m/z
488.350175
Sum Composition
ST 30:3;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cycloartanols and derivatives [ST0110]

String Representations

InChiKey (Click to copy)
CNBHUROFMYCHGI-IEUUZZHOSA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
SMILES (Click to copy)
C1C[C@]2([H])[C@@]3(C[C@]43CC[C@H](O)C(C)(C)[C@]14[H])CC[C@@]1(C)[C@@]2(C)[C@@H](O)[C@]23O[C@H](C(C)(C)O)[C@]([H])(O2)C[C@@H](C)[C@]13[H]

Other Databases

CHEBI ID
37777
PubChem CID
16020000

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 7
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 484.99
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 6.38
Molar Refractivity 135.29

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Created at
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Updated at
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