Structure database (LMSD)

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LM IDLMST01080001
Common NamePorrigenin A
Systematic Name(25R)-5α-spirostan-2β,3β,6β-triol
Synonyms-
Exact Mass
448.3189 (neutral)    Calculate m/z:
FormulaC27H44O5
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSpirostanols and derivatives [ST0108]
PubChem CID44566819
CHEBI ID137227
InChIKeyFYRLHXNMINIDCB-FJQPKSSRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-/m1/s1
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SMILES
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])C[C@@H](O)[C@@]2([H])C[C@@H](O)[C@H]1O)CC[C@@H](C)CO6)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings6Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
445.45Topological Polar
Surface Area
83.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP5.45Molar
Refractivity
123.55