Structure Database (LMSD)

Common Name
Spirostane skeleton
Systematic Name
Synonyms
LM ID
LMST01080000
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

String Representations

InChiKey (Click to copy)
INLFWQCRAJUDCR-LYLBMTSKSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18+,19?,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CCC2CCC1)CC[C@@]([H])(C)CO6)C

Other Databases

CHEBI ID
26745
PubChem CID
53925414

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 419.08
Topological Polar Surface Area 22.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.68
Molar Refractivity 117.85

Admin

Created at
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Updated at
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