CHEBI:69280 - halisulfate 1, (rel)-

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ChEBI Name halisulfate 1, (rel)-
ChEBI ID CHEBI:69280
Definition A natural product found in Coscinoderma species.
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C31H47NaO6S
Net Charge 0
Average Mass 570.75600
Monoisotopic Mass 570.29910
InChI InChI=1S/C31H48O6S.Na/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6;/h11-12,14-15,19,23,26,28-29,32-33H,7-10,13,16-18,20H2,1-6H3,(H,34,35,36);/q;+1/p-1/b21-11+;/t23-,26+,28-,29+,31-;/m1./s1
InChIKey MWESFEYZPAHLCJ-NHDYRKAGSA-M
SMILES [Na+].[H][C@@]12CC=C(C)[C@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\C(C)=C\Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C
Metabolite of Species Details
Coscinoderma (NCBI:txid1162776) Methanol and methylene dichloride extract of lyophilized and macerated sponge See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing halisulfate 1, (rel)- (CHEBI:69280) has role metabolite (CHEBI:25212)
halisulfate 1, (rel)- (CHEBI:69280) is a organic molecular entity (CHEBI:50860)
Synonym Source
rel-Sodium (2R,3R,7E)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-7-nonen-2-yl sulfate ChEBI
Citation Waiting for Citations Type Source
21827183 PubMed citation Europe PMC