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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:42917 - HP_dp02_0008(3−)
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ChEBI Name
HP_dp02_0008(3−)
ChEBI ID
CHEBI:42917
ChEBI ASCII Name
HP_dp02_0008(3-)
Definition
A carbohydrate acid derivative anion that is HP_dp02_0008 [α-Δ4,5-UA(2S)-(1→4)-α-
D
-Glc
p
NS] in which the carboxy, sulfamic acid, and sulfooxy groups have undergone deprotonation.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C12H16NO16S2
Net Charge
-3
Average Mass
494.385
Monoisotopic Mass
493.99270
InChI
InChI=1S/C12H19NO16S2/c14-
2-
5-
9(7(16)
6(11(19)
26-
5)
13-
30(20,21)
22)
28-
12-
8(29-
31(23,24)
25)
3(15)
1-
4(27-
12)
10(17)
18/h1,3,5-
9,11-
16,19H,2H2,(H,17,18)
(H,20,21,22)
(H,23,24,25)
/p-
3/t3-
,5+,6+,7+,8+,9+,11-
,12-
/m0/s1
InChIKey
GSYQGRODWXMUOO-GYBHJADLSA-K
SMILES
O1[C@H]
([C@@H]
([C@H]
(C=C1C(=O)
[O-
]
)
O)
OS([O-
]
)
(=O)
=O)
O[C@H]
2[C@@H]
([C@H]
([C@H]
(O[C@@H]
2CO)
O)
NS([O-
]
)
(=O)
=O)
O
ChEBI Ontology
Outgoing
HP_dp02_0008(3−) (
CHEBI:42917
)
is a
carbohydrate acid derivative anion (
CHEBI:63551
)
HP_dp02_0008(3−) (
CHEBI:42917
)
is a
organic sulfamate oxoanion (
CHEBI:61660
)
HP_dp02_0008(3−) (
CHEBI:42917
)
is a
organosulfate oxoanion (
CHEBI:58958
)
HP_dp02_0008(3−) (
CHEBI:42917
)
is conjugate base of
HP_dp02_0008 (
CHEBI:138684
)
Incoming
HP_dp02_0008 (
CHEBI:138684
)
is conjugate acid of
HP_dp02_0008(3−) (
CHEBI:42917
)
IUPAC Name
2-
deoxy-
4-
O
-
(4-
deoxy-
2-
O
-
sulfonato-
α-
L
-
threo
-
hex-
4-
enopyranuronosyl)-
2-
(sulfonatoamino)-
α-
D
-
glucopyranose
Manual Xrefs
Databases
DB02353
DrugBank
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PDBeChem
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Last Modified
30 November 2017