Structure Database (LMSD)

Common Name
ponasterone A
Systematic Name
(22R)-2β,3β,14,20,22-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
  • 25-Deoxycedysterone
  • Ponasterone A
LM ID
LMST01010195
Status
Active
Exact Mass
Calculate m/z
464.31379
Formula
C27H44O6
Abbrev
ST 27:2;O6
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
PJYYBCXMCWDUAZ-JJJZTNILSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

References

Other Databases

KEGG ID
C08835
CHEBI ID
28135
PubChem CID
115127
Cayman ID
16386

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.17
Molar Refractivity 127.70

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Updated at
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