Structure database (LMSD)

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LM IDLMST01010195
Common Nameponasterone A
Systematic Name(22R)-2β,3β,14,20,22-pentahydroxy-5β-cholest-7-en-6-one
Synonyms25-Deoxycedysterone; Ponasterone A
Exact Mass
464.3138 (neutral)    Calculate m/z:
FormulaC27H44O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O6
PubChem CID115127
KEGG IDC08835
CHEBI ID28135
CAYMAN ID16386
InChIKeyPJYYBCXMCWDUAZ-JJJZTNILSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
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SMILES
C1[C@@]2(C)[C@]([H])(C(=O)C=C3[C@]2([H])CC[C@@]2(C)[C@@]3(O)CC[C@]2([H])[C@]([C@H](O)CCC(C)C)(O)C)C[C@@H](O)[C@H]1O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
473.68Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.17Molar
Refractivity
127.70