Structure Database (LMSD)

Common Name
Delta7-Avenasterol
Systematic Name
24Z-ethylidene-cholest-7-en-3β-ol
Synonyms
LM ID
LMST01040154
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cucurbita maxima (#3661)
Magnoliopsida (#3398)
Δ7.24(28)-Stigmastadienol-(3β) aus kürbis,
Tetrahedron Letts, 1968

String Representations

InChiKey (Click to copy)
MCWVPSBQQXUCTB-OQTIOYDCSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C12=CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CC/C(=C/C)/C(C)C)CC[C@@]21[H]

Other Databases

HMDB ID
HMDB0006851
CHEBI ID
166888
PubChem CID
12795736
Cayman ID
30155

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 464.33
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.23
Molar Refractivity 128.70

Admin

Created at
-
Updated at
16th Jan 2024