Structure Database (LMSD)

Common Name
Gracilosulfate D
Systematic Name
4β,15β,23R-trihydroxy-24-methylenecholest-5-en-3β-yl-sulfate
Synonyms
LM ID
LMST05020055
Status
Active
Exact Mass
Calculate m/z
526.296427
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ZVTZUEDRTQMJLQ-CHKXRWGSSA-N
InChi (Click to copy)
InChI=1S/C28H46O7S/c1-15(2)17(4)22(29)13-16(3)21-14-23(30)25-18-7-8-20-26(31)24(35-36(32,33)34)10-12-27(20,5)19(18)9-11-28(21,25)6/h8,15-16,18-19,21-26,29-31H,4,7,9-14H2,1-3,5-6H3,(H,32,33,34)/t16-,18-,19+,21-,22-,23-,24+,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C1C[C@H](OS(O)(=O)=O)[C@H](O)C2=CC[C@@]3([H])[C@]4([H])[C@H](O)C[C@H]([C@H](C)C[C@@H](O)C(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C

References

Reference
Gracilosulfates A-G, Monosulfated Polyoxygenated Steroids from the Marine Sponge Haliclona gracilis.
Mar Drugs, 2020
DOI: 10.3390/md18090454
PMID: 32872590

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
Pubmed ID: 32872590

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 518.28
Topological Polar Surface Area 124.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 6.69
Molar Refractivity 140.11

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Created at
12th Oct 2020
Updated at
12th Oct 2020