Structure Database (LMSD)
Common Name
Petromyzestrosterol
Systematic Name
estra-1,3,5(10)-triene-3,7α,14α,17β-tetrol
Synonyms
LM ID
LMST02010058
Formula
Exact Mass
Calculate m/z
304.16746
Sum Composition
Status
Curated
3D model of Petromyzestrosterol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Petromyzon marinus
(#7757)
Hyperoartia
(#117569)
Structural verification of petromyzestrosterol by total syntheses of both C14-epimers of its 3-O-methyl derivative.,
Org Biomol Chem, 2022
Org Biomol Chem, 2022
Pubmed ID:
35880642
DOI:
10.1039/d2ob01047j
String Representations
InChiKey (Click to copy)
YZWSPZJJKYCEKE-GVLSGGHMSA-N
InChi (Click to copy)
InChI=1S/C18H24O4/c1-17-6-4-13-12-3-2-11(19)8-10(12)9-14(20)16(13)18(17,22)7-5-15(17)21/h2-3,8,13-16,19-22H,4-7,9H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1
SMILES (Click to copy)
C1=CC(O)=CC2C[C@@H](O)[C@@]3([H])[C@]4(O)CC[C@H](O)[C@@]4(C)CC[C@]3([H])C1=2
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
4
Aromatic Rings
1
Rotatable Bonds
Van der Waals Molecular Volume
286.86
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
2.55
Molar Refractivity
83.12
Admin
Created at
30th Jun 2023
Updated at
30th Jun 2023