Structure Database (LMSD)

Common Name
(Z)-Volkendousin
Systematic Name
3β,4β-dihydroxy-pregn-5,17(20)Z-dien-16-one
Synonyms
LM ID
LMST02030324
Formula
C21H30O3
Exact Mass
Calculate m/z
330.219495
Sum Composition
ST 21:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Melia volkensii (#643111)
Magnoliopsida (#3398)
New Bioactive Steroids from Melia volkensii,
J Org Chem, 1998

String Representations

InChiKey (Click to copy)
QAKWWXLYSGFAQN-DPTUMOBZSA-N
InChi (Click to copy)
InChI=1S/C21H30O3/c1-4-13-18(23)11-16-12-5-6-15-19(24)17(22)8-10-21(15,3)14(12)7-9-20(13,16)2/h4,6,12,14,16-17,19,22,24H,5,7-11H2,1-3H3/b13-4+/t12-,14+,16+,17+,19-,20-,21-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)[C@H](O)C2=CC[C@@]3([H])[C@]4([H])CC(=O)/C(=C\C)/[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
10853920

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 340.87
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.98
Molar Refractivity 94.27

Admin

Created at
9th Apr 2024
Updated at
9th Apr 2024