Structure Database (LMSD)
Common Name
Petromylidene C
Systematic Name
2-(E)-ethylidene-7α,12α,24-trihydroxy-5α-cholan-3-one-24-sulfate
Synonyms
LM ID
LMST04010453
Formula
Exact Mass
Calculate m/z
498.265127
Sum Composition
Status
Curated
3D model of Petromylidene C
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)
Petromylidenes A⁻C: 2-Alkylidene Bile Salt Derivatives Isolated from Sea Lamprey (Petromyzon marinus).,
Mar Drugs, 2018
Mar Drugs, 2018
Pubmed ID:
30200427
DOI:
10.3390/md16090308
String Representations
InChiKey (Click to copy)
VFJIRIIPPFTHQR-AOUFIDPNSA-N
InChi (Click to copy)
InChI=1S/C26H42O7S/c1-5-16-14-25(3)17(11-21(16)27)12-22(28)24-19-9-8-18(26(19,4)23(29)13-20(24)25)15(2)7-6-10-33-34(30,31)32/h5,15,17-20,22-24,28-29H,6-14H2,1-4H3,(H,30,31,32)/b16-5+/t15-,17-,18-,19+,20+,22-,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1/C(=C\C)/C(=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
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
483.68
Topological Polar Surface Area
121.13
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
6.06
Molar Refractivity
129.46
Admin
Created at
26th Aug 2020
Updated at
26th Aug 2020