Structure Database (LMSD)

Common Name
3-keto-petromyzonol sulfate
Systematic Name
7α,12α,24-trihydroxy-5α-cholan-3-one-24-sulfate
Synonyms
  • 3kPZS
LM ID
LMST04010454
Formula
C24H40O7S
Exact Mass
Calculate m/z
472.249477
Sum Composition
ST 24:1;O4;S
Status
Active
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)
OAKDBNNISQJEJA-RTYFXBAISA-N
InChi (Click to copy)
InChI=1S/C24H40O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1CC(=O)C[C@]2([H])C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@H]([C@H](C)CCCOS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]12C

Other Databases

PubChem CID
76966282

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 451.72
Topological Polar Surface Area 121.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 5.50
Molar Refractivity 120.32

Admin

Created at
26th Aug 2020
Updated at
26th Aug 2020