Structure Database (LMSD)
Common Name
Gracilosulfate C
Systematic Name
4β,23S-dihydroxy,5β,6β-epoxy-cholest-3β-yl-sulfate
Synonyms
LM ID
LMST05020054
Formula
Exact Mass
Calculate m/z
514.296427
Sum Composition
Status
Active
3D model of Gracilosulfate 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
Haliclona
(#6057)
Demospongiae
(#6042)
Gracilosulfates A-G, Monosulfated Polyoxygenated Steroids from the Marine Sponge Haliclona gracilis.,
Mar Drugs, 2020
Mar Drugs, 2020
Pubmed ID:
32872590
DOI:
10.3390/md18090454
String Representations
InChiKey (Click to copy)
HMBXCOGSOICQBC-ONRXLPROSA-N
InChi (Click to copy)
InChI=1S/C27H46O7S/c1-15(2)12-17(28)13-16(3)19-6-7-20-18-14-23-27(33-23)24(29)22(34-35(30,31)32)9-11-26(27,5)21(18)8-10-25(19,20)4/h15-24,28-29H,6-14H2,1-5H3,(H,30,31,32)/t16-,17+,18+,19-,20+,21+,22+,23-,24+,25-,26-,27+/m1/s1
SMILES (Click to copy)
C1C[C@H](OS(O)(=O)=O)[C@H](O)[C@@]23O[C@@H]2C[C@@]2([H])[C@]4([H])CC[C@H]([C@H](C)C[C@@H](O)CC(C)C)[C@@]4(C)CC[C@]2([H])[C@@]13C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
5
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
493.90
Topological Polar Surface Area
116.59
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
7.05
Molar Refractivity
134.24
Admin
Created at
12th Oct 2020
Updated at
17th Sep 2024