Structure Database (LMSD)

OH H H O O O OH OH HO O H HO H
Common Name
rhodexin A
Systematic Name
Synonyms
  • Rhodexin A
  • Sarmentogenin 3-O-alpha-L-rhamnoside
  • Sarmentogenin, 3-(6-deoxy-alpha-L-mannopyranoside)
LM ID
LMST01120010
Formula
C29H44O9
Exact Mass
Calculate m/z
536.298535
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

String Representations

InChiKey (Click to copy)
HFMLTKBZNAPPNY-CEKKCSHUSA-N
InChi (Click to copy)
InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17-,18+,19+,20+,22+,23-,24+,25+,26-,27-,28+,29-/m0/s1
SMILES (Click to copy)
C1C[C@]2([H])[C@]([H])([C@H](O)C[C@@]3(C)[C@]2(O)CC[C@]3([H])C2=CC(=O)OC2)[C@@]2(C)CC[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@@]12[H]

References

Other Databases

KEGG ID
C08877
CHEBI ID
27481
PubChem CID
441868

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 6
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 509.93
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 4.00
Molar Refractivity 138.92

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Created at
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Updated at
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