Structure Database (LMSD)

HO O HO O H H H
Common Name
17(20)-Dehydrocryptogenin
Systematic Name
16,22-dioxo-25S-methyl-cholest-5,17(20)Z-dien-3β-ol
Synonyms
LM ID
LMST01010342
Formula
C27H40O4
Exact Mass
Calculate m/z
428.29266
Sum Composition
ST 27:4;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
LHUOFJIUXKOLAO-YKXPSBIHSA-N
InChi (Click to copy)
InChI=1S/C27H40O4/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/h6,16,19-22,28-29H,5,7-15H2,1-4H3/b25-17+/t16-,19+,20-,21+,22+,26+,27+/m1/s1
SMILES (Click to copy)
C1[C@H](O)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)/C(=C(/C(=O)CC[C@@H](C)CO)\C)/C(=O)C[C@@]4([H])[C@]3([H])CC=2)C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
188194
PubChem CID
52931346

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 450.82
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.35
Molar Refractivity 122.29

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Updated at
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