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> Main
CHEBI:51078 - 13-sophorosyloxydocosanoate 6',6''-diacetate
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ChEBI Ontology
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ChEBI Name
13-sophorosyloxydocosanoate 6',6''-diacetate
ChEBI ID
CHEBI:51078
Definition
A sophorolipid that is the diacetylated sophoroside of 13-hydroxydocosanoic acid. It is a major extracellular lipid.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Paola Roncaglia
Secondary ChEBI IDs
CHEBI:64625
Supplier Information
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Formula
C38H68O15
Net Charge
0
Average Mass
764.93752
Monoisotopic Mass
764.45582
InChI
InChI=1S/C38H68O15/c1-
4-
5-
6-
7-
11-
14-
17-
20-
27(21-
18-
15-
12-
9-
8-
10-
13-
16-
19-
22-
30(41)
42)
50-
38-
36(34(46)
32(44)
29(52-
38)
24-
49-
26(3)
40)
53-
37-
35(47)
33(45)
31(43)
28(51-
37)
23-
48-
25(2)
39/h27-
29,31-
38,43-
47H,4-
24H2,1-
3H3,(H,41,42)
/t27?,28-
,29-
,31-
,32-
,33+,34+,35-
,36-
,37+,38-
/m1/s1
InChIKey
LGIFCELMJBBHMO-SGQFWHNCSA-N
SMILES
CCCCCCCCCC(CCCCCCCCCCCC(O)
=O)
O[C@@H]
1O[C@H]
(COC(C)
=O)
[C@@H]
(O)
[C@H]
(O)
[C@H]
1O[C@@H]
1O[C@H]
(COC(C)
=O)
[C@@H]
(O)
[C@H]
(O)
[C@H]
1O
ChEBI Ontology
Outgoing
13-sophorosyloxydocosanoate 6',6''-diacetate (
CHEBI:51078
)
is a
sophorolipid (
CHEBI:51075
)
IUPAC Name
13-
{[6-
O
-
acetyl-
2-
O
-
(6-
O
-
acetyl-
β-
D
-
glucopyranosyl)-
β-
D
-
glucopyranosyl]oxy}docosanoic acid
Synonyms
Sources
13-
((2'-
O
β-
D
-
glucopyranosyl β-
D
-
glucopyranosyl)oxy)docosanoic acid 6',6''-
diacetate
ChemIDplus
13-
{[6-
O
-
acetyl-
2-
O
-
(6-
O
-
acetyl-
β-
D
-
glucopyranosyl)-
β-
D
-
glucopyranosyl]oxy}docosanoic acid
ChEBI
hydroxydocosanoic acid sophoroside
ChemIDplus
sophorosyloxydocosanoate
ChEBI
Manual Xrefs
Databases
DIGLUCODIACETYL-DOCOSANOATE
MetaCyc
LMFA13020003
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
1278868
Beilstein Registry Number
Beilstein
20246-59-7
CAS Registry Number
ChemIDplus
Citations
Types
Sources
422563
PubMed citation
Europe PMC
6213610
PubMed citation
Europe PMC
Last Modified
28 May 2012