Structure Database (LMSD)

Common Name
Cryptogenin
Systematic Name
16,22-dioxo-25S-methyl-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010341
Formula
C27H42O4
Exact Mass
Calculate m/z
430.30831
Sum Composition
ST 27:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Paris tetraphylla (#49670)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

String Representations

InChiKey (Click to copy)
GDKGOXUWEBGZBY-WQTURIIHSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-22,25,28-29H,5,7-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,25+,26+,27+/m1/s1
SMILES (Click to copy)
C1[C@H](O)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@H]([C@@H](C(=O)CC[C@@H](C)CO)C)C(=O)C[C@@]4([H])[C@]3([H])CC=2)C1

Other Databases

KEGG ID
C17891
CHEBI ID
81367
PubChem CID
21117640

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 453.46
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.29
Molar Refractivity 122.25

Admin

Created at
-
Updated at
-