Structure Database (LMSD)

Common Name
Paniculogenin
Systematic Name
(25S)-5α-spirostan-3β,6α,23S-triol
Synonyms
LM ID
LMST01080021
Formula
C27H44O5
Exact Mass
Calculate m/z
448.318875
Sum Composition
ST 27:2;O5
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Solanum paniculatum (#329794)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

String Representations

InChiKey (Click to copy)
GDFVLFBHNREYBP-WHFCIYBYSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-14-9-23(30)27(31-13-14)15(2)24-22(32-27)12-19-17-11-21(29)20-10-16(28)5-7-25(20,3)18(17)6-8-26(19,24)4/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,25+,26-,27-/m0/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])C[C@H](O)[C@@]2([H])C[C@@H](O)C1)[C@@H](O)C[C@H](C)CO6)C

Other Databases

PubChem CID
637463

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 445.45
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.45
Molar Refractivity 123.55

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Updated at
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