Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:69280 - halisulfate 1, (rel)-
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
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
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
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
Type
Source
21827183
PubMed citation
Europe PMC