Structure Database (LMSD)
Common Name
Gracilosulfate C
Systematic Name
4β,23S-dihydroxy,5β,6β-epoxy-cholest-3β-yl-sulfate
Synonyms
LM ID
LMST05020054
Status
Active
Exact Mass
Calculate m/z
514.296427
Formula
Abbrev
Main
Classification
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
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
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
12th Oct 2020