Structure Database (LMSD)

Common Name
3,12-diketo-4,6-petromyzonene-24-sulfate
Systematic Name
3,12-Dioxochola-4,6-dien-24-sulfate
Synonyms
LM ID
LMST04010455
Formula
C24H34O6S
Exact Mass
Calculate m/z
450.207612
Sum Composition
ST 24:4;O3;S
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Petromyzon marinus (#7757)
Hyperoartia (#117569)
Petromylidenes A⁻C: 2-Alkylidene Bile Salt Derivatives Isolated from Sea Lamprey (Petromyzon marinus).,
Mar Drugs, 2018
Pubmed ID: 30200427

String Representations

InChiKey (Click to copy)
FLBHRFZBEVTWKR-IHMUCKAYSA-N
InChi (Click to copy)
InChI=1S/C24H34O6S/c1-15(5-4-12-30-31(27,28)29)19-8-9-20-18-7-6-16-13-17(25)10-11-23(16,2)21(18)14-22(26)24(19,20)3/h6-7,13,15,18-21H,4-5,8-12,14H2,1-3H3,(H,27,28,29)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)CCCOS(O)(=O)=O)[C@@]4(C)C(=O)C[C@]3([H])[C@@]12C

Other Databases

PubChem CID
171118961

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 435.01
Topological Polar Surface Area 97.74
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.86
Molar Refractivity 116.79

Admin

Created at
26th Aug 2020
Updated at
12th Feb 2021