Structure Database (LMSD)

Common Name
Gracilosulfate B
Systematic Name
4β,11β,23R-trihydroxy,5β,6β-epoxy-campest-3β-yl-sulfate
Synonyms
  • 4beta,11beta,23R-trihydroxy-5beta,6beta-epoxy-24S-methylcholest-3beta-yl sulfate
LM ID
LMST05020053
Formula
Exact Mass
Calculate m/z
544.306992
Sum Composition
Status
Active

Classification

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
Pubmed ID: 32872590

String Representations

InChiKey (Click to copy)
VIBNKBPPUBJECE-LFPHYDSPSA-N
InChi (Click to copy)
InChI=1S/C28H48O8S/c1-14(2)16(4)20(29)11-15(3)18-7-8-19-17-12-23-28(35-23)25(31)22(36-37(32,33)34)9-10-27(28,6)24(17)21(30)13-26(18,19)5/h14-25,29-31H,7-13H2,1-6H3,(H,32,33,34)/t15-,16+,17+,18-,19+,20-,21+,22+,23-,24-,25+,26-,27-,28+/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)[C@@H](C)C(C)C)[C@@]4(C)C[C@H](O)[C@]2([H])[C@@]13C

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 519.99
Topological Polar Surface Area 136.82
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 6.56
Molar Refractivity 140.68

Admin

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