Structure Database (LMSD)

Common Name
Stigmastane-3,6-dione
Systematic Name
5α-Stigmasta-3,6-dione
Synonyms
LM ID
LMST01040265
Formula
C29H48O2
Exact Mass
Calculate m/z
428.36543
Sum Composition
ST 29:2;O2
Status
Curated
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
Piper nigrum (#13216)
Magnoliopsida (#3398)
Complete 1H and 13C NMR assignments of two phytosterols from roots of Piper nigrum.,
Magn Reson Chem, 2004
Pubmed ID: 14971021

String Representations

InChiKey (Click to copy)
HMMVBUVVQLUGQA-UMQMBAGDSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,28-,29-/m1/s1
SMILES (Click to copy)
[C@@H]([C@]1([H])[C@@]2(C)CC[C@]3([H])[C@@]4(C)CCC(=O)C[C@]4([H])C(=O)C[C@@]3([H])[C@]2([H])CC1)(C)CC[C@@H](CC)C(C)C

Other Databases

HMDB ID
HMDB0039822
PubChem CID
13992092

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 473.12
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.49
Molar Refractivity 127.63

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Created at
-
Updated at
7th Feb 2021